lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: SAAVSPULBSDEOY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): O=C1NC(N[C@H]2c3ccccc3C[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BULHRWBHKAVJMT-SRVMLKLISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 3, PSA 86.61, QED 0.6
Compound (SMILES): FC(F)c1nnc(-c2cnc(NCc3ccccc3)nc2)o1
InChIKey: AWVDCEAYEQNKPT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate preincubated for 2 hrs followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.27, ALogP 3.08, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): COc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: HBMMMUXNOKFUNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 3372.5 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.47, ALogP 3.52, HBA 5, HBD 1, PSA 96.38, QED 0.68
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3C[C@@H](C)N[C@@H](C)C3)CC4)nc2N1C1CCCC1
InChIKey: LBAXGISUFHVKPW-JXALWOEJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 5 mins followed by NADPH addition and measured after 120 mins by LC-MS/MS analysis
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 576.75, ALogP 3.3, HBA 9, HBD 2, PSA 106.17, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cn1
InChIKey: JHHYDBMDOANLJV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 396.45, ALogP 4.25, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1N1CC2(COC2)C1
InChIKey: MNPWWISJEGVYMJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.59, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(-c3cccc([N+](=O)[O-])c3)c(C(F)(F)F)[nH]n12
InChIKey: PJNJSVMBMDESLB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant C-terminal Histidine tagged TYK2 JH1 (886 to 1187 residues) expressed in Sf9 cells by chromatography method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.32, ALogP 4.28, HBA 5, HBD 1, PSA 93.3, QED 0.41
Compound (SMILES): CCOc1ccc(Cc2nc3cc(O)ccc3n2CCC(C)C)cc1
InChIKey: HKQZAYMNLFAQOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane incubated for 3 hrs by scintillation counter analysis
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 338.45, ALogP 4.78, HBA 4, HBD 1, PSA 47.28, QED 0.67
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)C(=O)O
InChIKey: GVWBQEGKFMPZJZ-IEQKDCSDSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 601.63, ALogP 5.36, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1.Cl.Cl
InChIKey: IFMNJBDGKZTQSU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 61362 nM (pChEMBL 4.210000038146973)
Descriptors: MW 305.37, ALogP 2.83, HBA 3, HBD 1, PSA 42.15, QED 0.89
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1cccc2ccccc12
InChIKey: WUVPYPNAYVLIAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA1X assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 380.49, ALogP 4.59, HBA 4, HBD 1, PSA 73.05, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2OCc2c(C)noc2C)cc1
InChIKey: IVHRQPGVODRTSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.13, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): CCC[C@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C5CCOCC5)CC4)cc3OC)c12
InChIKey: RZRJLAWKPZNKQG-OAQYLSRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 538.7, ALogP 3.18, HBA 11, HBD 3, PSA 136.47, QED 0.33
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-JYPUUYBRSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1cccc2cnccc12
InChIKey: LPDXLTWWYPTGHL-BHWOMJMDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 366.42, ALogP 2.4, HBA 6, HBD 2, PSA 72.84, QED 0.67
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCc5nc(N)sc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MKDMZRDYSAYRKH-GVFTWGKLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 511.57, ALogP -0.25, HBA 13, HBD 5, PSA 192.25, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnc3sc(-c4cccnc4Cl)cc23)cc1
InChIKey: SUKVZYAWPKVSJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of GST-fused human recombinant PI5P4Kbeta expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.92, ALogP 4.55, HBA 7, HBD 1, PSA 84.84, QED 0.49
Compound (SMILES): O=C(O)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIKey: HYYJRKVTWQOQRO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Binding affinity to recombinant N-terminal 6His-tagged Nurr1 LBD (362 to 598 residues) (unknown origin) expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells assessed as dissociation constant at 100 uM by ITC analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1ccc2[nH]c(C(O)c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: UQTSLZYEXBADBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Partial agonist activity at human melatonin MT2 receptor expressed in HEK293 cells co-transfected with Galphai9 chimera construct assessed as stimulation of inositol phosphate production by HTRF based assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 338.41, ALogP 2.94, HBA 3, HBD 3, PSA 74.35, QED 0.65
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccnc(NC5CCC5)c4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: OHQMWDFBWCSXPT-CMCWBKRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 1.03, HBA 12, HBD 5, PSA 178.26, QED 0.25
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: UPALDOIXHWPFNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.49, ALogP 4.61, HBA 7, HBD 2, PSA 114.37, QED 0.32
Compound (SMILES): COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)N(C)C)CC3)CC2)c1F
InChIKey: MUUSXXFKLPMJKL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamma release from G alpha oA using coelenterazine h as substrate pretreated with substrate followed by compound addition measured after 10 mins by BRET analysis
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 406.55, ALogP 3.18, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccccc5)cc24)CCCCC3)C1
InChIKey: VHZPLMNDROZHNJ-FYZYNONXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 357.5, ALogP 4.71, HBA 3, HBD 1, PSA 42.15, QED 0.68
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCC(=O)OCc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: SUMJFWHWPZJWDQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 bromodomain 1 (unknown origin) by Alphascreen based method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 573.63, ALogP 3.67, HBA 10, HBD 1, PSA 137.49, QED 0.23
Compound (SMILES): Cc1ccc(F)c2c1sc1nncn12
InChIKey: QBTSFLKENLTGPR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 207.23, ALogP 2.39, HBA 4, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NCCc2ccccc2)c(OCc2c(C)noc2C)c1
InChIKey: HUMNXICEZVLTPH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 4.15, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccccc3S(N)(=O)=O)c2)cc(OC)c1OC
InChIKey: ZLQFARKGJOSLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 425.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: OWZOOAOLQAMEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.65, ALogP 1.67, HBA 9, HBD 2, PSA 134.93, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1F
InChIKey: WYYLXPSCNTUSRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1C
InChIKey: JPODKBHISAJZKH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)c2c(=O)[nH]1
InChIKey: HPZHEVFOCGGDJM-LBPRGKRZSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.49, ALogP 1.58, HBA 8, HBD 5, PSA 180.4, QED 0.26
Compound (SMILES): CO[C@H]1CCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-HWRLVWNTSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2)n[nH]1
InChIKey: FETGUASGMKVVMA-UHFFFAOYSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Inhibition of YEATS4 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 2.45, HBA 3, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): O=C1NC(NC2CC3(CCC3)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LZTDWHFXSWDVAG-NSIKDUERSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 338.44, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as [35S]GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counter analysis
Measurement: EC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)nc2)[C@H](C)C1
InChIKey: XUEXROABNBPOBJ-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(C)cc2)CC1
InChIKey: DBFMZFWPENBAGS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D4.4 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 472.63, ALogP 4.68, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4=CC5(CCNCC5)C4)cc3OC)c12
InChIKey: VWMDLMMMCKWONR-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.63, ALogP 2.98, HBA 10, HBD 4, PSA 136.03, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: KXXHZDPNIIOTSH-NSHDSACASA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCCCC4)C[C@@H]3C)c(C)nn2c1
InChIKey: MJLJMNMVTQVARE-PXNSSMCTSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Inhibition of N-terminal nanoLuc-tagged YEATS4 in HEK293T cells co-transfected with C-terminal halo-tagged histone 3.3 incubated for 24 hrs in presence of SAHA by NanoBRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.58, ALogP 3.51, HBA 5, HBD 2, PSA 69.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OCc2cscn2)cc1
InChIKey: MMVYFKOXPPRVNQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 2, PSA 111.38, QED 0.58
Compound (SMILES): O=C1NC(N[C@H]2CN3CCC2CC3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CBTNARFZVOPLBO-GSHXUFRSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.45, ALogP 1.81, HBA 6, HBD 2, PSA 69.62, QED 0.81
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: VGUFUQKJRYXNDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.52, ALogP 1.81, HBA 4, HBD 2, PSA 109.57, QED 0.78
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cn4cc(CCCCCF)nn4)s3)no2)cc1)C(=O)O
InChIKey: QPLQAMVXCDXOBY-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 (20 to 471 residues) expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.68, ALogP 4.17, HBA 10, HBD 2, PSA 153.1, QED 0.21
Compound (SMILES): O=C1NC(NC[C@@H](O)c2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WREJZZXSNOJGIW-MVMZHWFQSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 364.43, ALogP 2.45, HBA 6, HBD 3, PSA 86.61, QED 0.62
Compound (SMILES): CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1
InChIKey: CSZAJEXPQFERTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) using poly (Glu,Tyr) as substrate incubated for 45 to 60 mins in presence of ATP by [33P]-gammaATP based Topcount scintillation counting analysis
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.42, ALogP 3.62, HBA 7, HBD 1, PSA 91.4, QED 0.54
Compound (SMILES): Cc1oc2ncn(CCCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
InChIKey: FNJWUZKBMCSZGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human G9a expressed in baculovirus infected Sf9 cells using biotinylated histone H3 peptide as substrate preincubated for 15 mins followed by substrate addition in presence of SAM and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 474.54, ALogP 1.47, HBA 9, HBD 2, PSA 153.42, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCCCc3ccccc3)c2)SC1=S
InChIKey: KHPGDYXZVZUJCP-RGEXLXHISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of N-terminal polyHis-tagged human PTP1B1 (1 to 303 residues) expressed in Escherichia coli BL21(DE3)pLysS assessed as apparent dissociation constant for EI complex using pNPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCCC3=O)ncc1C(F)(F)F
InChIKey: VFKMQJIAJLEJRU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 10887.5 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.39, ALogP 3.52, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): CN(C)c1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: XQGUHJKRXPMBEY-RQXXJAGISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 479.5, ALogP 0.13, HBA 12, HBD 4, PSA 169.47, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1
InChIKey: MJKSKCQYZODZCW-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Covalent inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction assessed as protein-compound adduct formation by measuring inhibition constant at 100 uM incubated for 0.5 to 6 hrs at 4 degree C followed by mass spectrometry analysis
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 280.75, ALogP 2.1, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCC(=O)N[C@H]1CCC(=O)NCCNC(=O)/N=C(\N)NCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JSTKYXXPZZCVCV-RTPUXWRKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]propionyl-pNPY from human Y2R expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1178.37
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: HBLAHKGXZISRHT-WAIYUALRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at NPFF1R (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 1136.32
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(-c4cn[nH]c4)c3)c2cc1OC
InChIKey: OYHDNGCDWWAYLR-CYBMUJFWSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Inhibition of N-terminal His10-tagged wild-type recombinant human SOS2 catalytic domain (564 to 1043 residues) expressed in Escherichia coli assessed as reduction in KRAS G12C mutant activation preincubated for 10 mins with KRAS followed by SOS2 addition measured after 30 mins in presence of EDA-GTP-DY-647P1 by HTRF analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.46, ALogP 4.52, HBA 6, HBD 2, PSA 84.95, QED 0.5
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2ncsc2c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: WEHBJHSPSCCVEH-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry analysis
Measurement: Kd = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 518.4, ALogP 6, HBA 6, HBD 2, PSA 101.15, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: KKWUMHRZBSGSJW-JTQLQIEISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V in human NCI-H1993 cells incubated for 4 hrs by HTRF assay
Measurement: EC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.35, ALogP 2.84, HBA 5, HBD 2, PSA 107.33, QED 0.56
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2(C3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: DGSZYDFMXWLKAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 547.55, ALogP 7.87, HBA 5, HBD 1, PSA 62.66, QED 0.31
Compound (SMILES): CC[C@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1
InChIKey: SCJXQZZYGYLKJG-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at S916 residue in human PANC-1 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 338.42, ALogP 2.4, HBA 7, HBD 3, PSA 101.88, QED 0.64
Compound (SMILES): CN1CC[C@](C)(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: KCTCLVINURCCIL-PJCWUCBCSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.42, ALogP 1.33, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): CC(C)C[C@H](COCc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: DSQFWMPIQBMOJL-WVGJEZMVSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2231 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.57, ALogP 4.34, HBA 6, HBD 2, PSA 75.61, QED 0.52
Compound (SMILES): COc1cc(CNC(=O)CCCc2ccc(-c3ccccc3)s2)ccc1O
InChIKey: NBNNOQFZPSDKNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as desensitization by measuring inhibition of allyl isothiocyanate induced intracellular calcium accumulation preincubated for 5 mins followed by allyl isothiocyanate stimulation by Fluo4-AM based assay
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 381.5, ALogP 4.77, HBA 4, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JCHMBMKFELRULG-CAPFRKAQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 371.42, ALogP 1.83, HBA 6, HBD 2, PSA 117.22, QED 0.8
Compound (SMILES): CCNc1cccc(Nc2c(CC)cccc2CC)n1
InChIKey: INMRKBDZTKEPHM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav1.2 cardiac ion channel transfected in HEK cells by automatic patch clamp analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 269.39, ALogP 4.38, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CO[C@@H]1CCCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: WFOMWAYINPJPDX-CJKKJBIBSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): O=C1NC(N[C@H]2C3CC4CC2C[C@](O)(C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JFDRONLMXPRQPP-MEODAHEFSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.5, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2
InChIKey: UUVGYKHBHXIMIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 439.52, ALogP 5.31, HBA 7, HBD 2, PSA 81.19, QED 0.45
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KBGVQKBVRSHTTD-AIFLQVKLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.53, ALogP 2.24, HBA 11, HBD 4, PSA 158.03, QED 0.27
Compound (SMILES): OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: OBJJYODUILMCGP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells assessed as inhibition of D2HG production incubated for 3 days by UHPL HRMS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.39, ALogP 4.16, HBA 8, HBD 5, PSA 115.22, QED 0.3
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: PBVAHEBIEXXNNA-CRMJKIRDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.4, ALogP 1.89, HBA 6, HBD 2, PSA 81.18, QED 0.77
Compound (SMILES): COc1ccc2nccc(C(O)C[C@H]3CC[C@H](NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RCLQISQKEHCDJQ-CCCGKPSOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG fluorescence polarization assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.39, ALogP 5.45, HBA 5, HBD 2, PSA 67.27, QED 0.42
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChIKey: YBULXGWCOWTMLE-PHJSPYNASA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human MONO-MAC-6 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1444.06
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-LVOZBFFPSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)cc1
InChIKey: CLGHEGZXCNFRHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 486.59, ALogP 1.54, HBA 6, HBD 1, PSA 113.25, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QDGVXHDUIARDED-QCUYGVNKSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 415.45, ALogP -0.1, HBA 10, HBD 3, PSA 144.55, QED 0.52
Compound (SMILES): Cc1ccc(F)cc1-c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: SSYDFQIYUKDMQD-KBPBESRZSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK3/Cyclin E preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.39, ALogP 3.14, HBA 5, HBD 2, PSA 68.24, QED 0.78
Compound (SMILES): O=C(/C=C/CO)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(Cl)c23)C1
InChIKey: OTGMINCKHGEJQA-OWOJBTEDSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of His-tagged TEAD4 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.82, ALogP 3.45, HBA 6, HBD 1, PSA 80.48, QED 0.6
Compound (SMILES): COc1ccccc1CNc1cnc(C(=O)O)cc1C(=O)O
InChIKey: RQJVIWJRWILRPU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal his6-tagged human recombinant KDM4E expressed in Escherichia coli using K9me3 as substrate by SPE-MS analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.29, ALogP 2.1, HBA 5, HBD 3, PSA 108.75, QED 0.75
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1
InChIKey: ISIXTEBAUAVHHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 6743 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.49, ALogP 0.98, HBA 9, HBD 1, PSA 89.14, QED 0.82
Compound (SMILES): [3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: IKIXIHKSLXKYOB-HMLABCRHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]-(9S,12S,15S,19R,E)-4-amino-N-((S)-1-(((S)-1-(((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-15-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-2,11,14,17,20-pentaoxo-19-(4-(propanamido-2,3-t2)butanamido)-1,3,5,10,13,16,21-heptaazacyclopentacos-3-ene-9-carboxamide from human Y4R expressed in CHO cells coexpressing Gqi5-mtAEQ under isotonic sodium containing buffer condition
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1860.25
Compound (SMILES): C[C@@H](NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: DMTXVXQTQRVQHI-VVPMANEYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD (unknown origin) using 5- FAM-EAIYAAPFAKKK-CONH2 and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 60 mins by Caliper assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 470.53, ALogP -0.46, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccccc3)C2)nc1
InChIKey: RURNFMSWOBQBQV-ZDUSSCGKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 377.5, ALogP 1.29, HBA 5, HBD 3, PSA 100.35, QED 0.69
Compound (SMILES): COc1ccc2cc1COC/C=C/COCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
InChIKey: HLNMMXYNDBSAPI-SNAWJCMRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant FLT3 in human MV4-11 cells assessed as reduction in ERK phosphorylation by Western blotting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 502.62, ALogP 4.97, HBA 8, HBD 1, PSA 77.97, QED 0.49
Compound (SMILES): CO[C@H]1CC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: CIEDQRFRRJHOSA-FIMUYXNPSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N2
InChIKey: MFKVBNVVQUCKMW-WFJHJUOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 2144.54
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)cc1
InChIKey: MSYBIEBHXGMMAQ-NRFANRHFSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at wildtype N-terminal FLAG-tagged human LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 523.52, ALogP 4.19, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)ncn3C)C(=O)N1C
InChIKey: ZIPFPFPPUDIZGH-DISPHTKASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nc2ccccc2o1
InChIKey: WITVTPULXREBRO-AWEZNQCLSA-N
Target: Heat shock 70 kDa protein 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17066
Assay: Inhibition of HspA6 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.23, QED 0.74
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CC1CCC1
InChIKey: BOHCXONLTSULBM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 423.94, ALogP 5.47, HBA 3, HBD 0, PSA 46.61, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1
InChIKey: XIJWHCUWSWDAQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): CO[C@H]1CCC[C@@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CC1
InChIKey: ANKYADWZYKSCAJ-PHJLPTPPSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.48, ALogP 3.06, HBA 6, HBD 2, PSA 75.61, QED 0.64
Compound (SMILES): Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: RQAHNHUMMCUWMX-AWEZNQCLSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.53, ALogP 1.83, HBA 8, HBD 5, PSA 180.4, QED 0.25
Compound (SMILES): C1=C(c2nc(-c3cccnc3)no2)CCC1
InChIKey: VVROMAZQNMBRRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human DU-145 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 213.24, ALogP 2.7, HBA 4, HBD 0, PSA 51.81, QED 0.77
Compound (SMILES): CN[C@H](C)C(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: CQISSFUPPYBAEU-AHTGFLRJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilite from human ERG (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.68, ALogP 3.16, HBA 8, HBD 2, PSA 92.9, QED 0.54
Compound (SMILES): O=C1NC(NC2CCNC2=O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: UZUFLDRZLTUMAC-WZUFQYTHSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.37, ALogP 0.6, HBA 6, HBD 3, PSA 95.48, QED 0.7
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3n2)C(=O)N1
InChIKey: PPZINUUIYSVIGC-AISSWFOISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)NCCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: SAAVSPULBSDEOY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.67, ALogP 5.29, HBA 9, HBD 3, PSA 127.47, QED 0.23
Compound (SMILES): O=C1NC(N[C@H]2c3ccccc3C[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: BULHRWBHKAVJMT-SRVMLKLISA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using GSK3(14-27) peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.44, ALogP 2.37, HBA 6, HBD 3, PSA 86.61, QED 0.6