lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn2cc(CN3CC4CCC3C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: UMEODORBLCUNHN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 428.5, ALogP 2.26, HBA 7, HBD 1, PSA 84.01, QED 0.53
Compound (SMILES): CCC(CC)(C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: MLHLEBGVBKWUDV-RANZSIQMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 329.48, ALogP 4.75, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)NCCCC(=O)Oc1ccc2c(=O)c(Oc3ccccc3F)coc2c1
InChIKey: DNDJBZFXIIDGKE-MUUNZHRXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 720.75, ALogP 6.98, HBA 11, HBD 2, PSA 168.7, QED 0.07
Compound (SMILES): Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CCC2(CCN(C3CCOCC3)C2)CC1
InChIKey: VFYWJJNFPPJPOM-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 436.5, ALogP 2.09, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: MYEJDVPGYUELCG-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 373.36, ALogP 4.14, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: QQEMMBZIQNYLLN-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 542.58, ALogP -0.08, HBA 12, HBD 4, PSA 190.72, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CN5CCCCC5)c(C(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: ZXUPOIDRCDBIMA-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 598.6, ALogP 7.83, HBA 6, HBD 2, PSA 84.95, QED 0.2
Compound (SMILES): COc1ccccc1C(=O)C1CCc2ccccc21
InChIKey: BLBTYJQDOSPXDV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 252.31, ALogP 3.61, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): Brc1nccs1
InChIKey: RXNZFHIEDZEUQM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 164.03, ALogP 1.91, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): N#Cc1ccc(N(CCCCSc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: HXYFJBFKILPHPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 365.46, ALogP 3.7, HBA 7, HBD 1, PSA 77.97, QED 0.48
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2nc(C)sc2c1
InChIKey: WAAOSQBUNOIZBQ-VLZGJKPMSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 563.56, ALogP 2.62, HBA 10, HBD 2, PSA 122.83, QED 0.34
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(C)c2cccc3ccccc23)n1
InChIKey: SIBLSUOUYKIONH-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.54, ALogP 4.45, HBA 5, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(N2CS(=O)(=O)C2)c1Cl
InChIKey: KZJIILNPXZXUBP-LBPRGKRZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) using 2-arachidonoylglycerol as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by mass spectrometer analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 524.95, ALogP 4.07, HBA 6, HBD 0, PSA 75.51, QED 0.52
Compound (SMILES): OC1(C2CC2)CCOc2cc(Cl)ccc21
InChIKey: BZTMUPFQNQDDJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK by SPR analysis
Measurement: Kd = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 224.69, ALogP 2.72, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C)cc(C)cc1C
InChIKey: DTJBECBITMEZPP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 265.31, ALogP 2.72, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): N#Cc1cncc(-c2ccc(NC(=O)Cc3cccc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: NQNYCHCRJINZKL-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.49, ALogP 3.1, HBA 6, HBD 2, PSA 124.84, QED 0.59
Compound (SMILES): O=C(CN(Cc1ccccc1)Cc1ccco1)Nc1ccccc1Cl
InChIKey: ACHFFRNAKLHWOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.57, HBA 3, HBD 1, PSA 45.48, QED 0.68
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: IRWGAFXQIBUNOW-CNTBMXMRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 546.62, ALogP 2.74, HBA 10, HBD 4, PSA 131.12, QED 0.24
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2ccnc(N)c2)c1=O
InChIKey: AMGWMFGAXIXHDU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP -0.54, HBA 8, HBD 1, PSA 100.73, QED 0.61
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
InChIKey: AUKAFZKIDXYAHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 550.54, ALogP 3.67, HBA 8, HBD 2, PSA 97.18, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LZUNHSQEHHUPET-GUJFXZINSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1732
Compound (SMILES): Cc1cc(C)n2c1C=C1C=C(CCC(=O)NCCCCCC(=O)NCCCc3c(CN(C)[C@H]4CCCc5cccnc54)ncc4ccccc34)C=[N+]1[B-]2(F)F
InChIKey: YQWZTRXJJFFMGW-KDXMTYKHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 1 hr followed by substrate addition by NanoBRET assay
Measurement: Kd = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 747.74
Compound (SMILES): O=C(Nc1cncnc1OCC(F)(F)F)c1ccnc(Nc2ccccc2)n1
InChIKey: MDJOZDXRTJEZTG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.33, ALogP 3.2, HBA 7, HBD 2, PSA 101.92, QED 0.67
Compound (SMILES): CCOc1ccccc1S(=O)(=O)N1CC(c2nc(-c3ccc(F)s3)no2)C1
InChIKey: CYTCVBXDRCGLBN-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UVM3
Assay: Inhibition of SLICK (unknown origin) expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 3.12, HBA 7, HBD 0, PSA 85.53, QED 0.62
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2)cc1
InChIKey: GBMHSDHTWWRYTN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.48, ALogP 6.99, HBA 5, HBD 1, PSA 81.79, QED 0.26
Compound (SMILES): CCC(=O)NCc1cc(C(=O)NCc2c(SC)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: IXTNIXLWUNWRPS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 514.69, ALogP 3.68, HBA 6, HBD 3, PSA 103.53, QED 0.42
Compound (SMILES): C#CCN(CCCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: NEGWCBWZQDATKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.53, ALogP 5.34, HBA 3, HBD 0, PSA 21.7, QED 0.41
Compound (SMILES): CCc1n[nH]c2ccc(-c3cnc4ccc(N5C[C@@H](C)O[C@@H](C)C5)nn34)cc12
InChIKey: KYCYDCCIWOZVML-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.46, ALogP 3.45, HBA 6, HBD 1, PSA 71.34, QED 0.59
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@@](C)(O)CC6)c([N+](=O)[O-])c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: OHTSOHPEJKZMRQ-RNIAUBGXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-xL expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1037.68
Compound (SMILES): Cc1ccc(C(CC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIKey: IRZIUXYJTSGQCW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 528.44
Compound (SMILES): CN[C@H](C)Cc1ccc2ccoc2c1
InChIKey: QLAAURQYEAEHBO-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5HT1B receptor in forskolin induced CHO-K1 cells incubated for 60 mins by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 189.26, ALogP 2.58, HBA 2, HBD 1, PSA 25.17, QED 0.8
Compound (SMILES): COc1ccccc1/N=C(\N)N1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: YMHSAOHAYFOMTQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 472.38, ALogP 3.81, HBA 6, HBD 2, PSA 105.89, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=O)NS(=O)(=O)c3ccccc3Cl)C2)nc1
InChIKey: XFOOXOCSAXINFV-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.94, ALogP 0.65, HBA 7, HBD 3, PSA 151.56, QED 0.59
Compound (SMILES): C#CCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: BUJWDBSVEVFQDP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.39, ALogP 4.01, HBA 3, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(C(N)=O)ccc2OCCN)c(Cl)c1Cl.Cl
InChIKey: NOOMREZKBHNWIX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.22, ALogP 2.32, HBA 4, HBD 4, PSA 123.23, QED 0.62
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)cc3Br)ccc2[nH]1
InChIKey: VQTJGOXKWKVPAM-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 580.7, ALogP 6.86, HBA 5, HBD 2, PSA 88.26, QED 0.27
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)C(C)C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: KRBRKMYMLKZKNU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 456.35, ALogP 5.61, HBA 5, HBD 3, PSA 104.31, QED 0.45
Compound (SMILES): CC(C)[P+](Bc1cccc(O)c1)(c1ccccc1)C(C)C
InChIKey: CRQMRUMQEKXBDC-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 299.18
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2ncc3cccn3c2=O)cc1
InChIKey: RKAINNQNGPFWNM-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.36, ALogP 1.38, HBA 6, HBD 1, PSA 77.63, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cccc(C(=O)Nc3ccc4[nH]ncc4c3)c2)cc1
InChIKey: JFZPHVCVWIGBDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 338.37, ALogP 4.35, HBA 3, HBD 2, PSA 81.57, QED 0.58
Compound (SMILES): Cc1ccc(C(NC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIKey: SLGOZYZQXDRCEI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 60 mins by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 529.43
Compound (SMILES): COc1cc(-c2cc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)c(F)c3)n[nH]2)ccc1OCCN1CCOCC1
InChIKey: ZOCCZIHGHKUKAA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 578.65, ALogP 5.53, HBA 8, HBD 3, PSA 126.77, QED 0.24
Compound (SMILES): O=C(NCc1cn2cc(CNCCc3ccccc3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: DWJOLOGGXUTIKE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 452.52, ALogP 2.6, HBA 7, HBD 2, PSA 92.8, QED 0.35
Compound (SMILES): CCn1cc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(OC)c(F)c4)c3)nc2n1
InChIKey: XWZSPARAIVFZRT-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 580.41, ALogP 2.96, HBA 9, HBD 6, PSA 209.02, QED 0.16
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: ITXQTOBRXFVFDQ-OKEDDIKYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 818.27, ALogP 1.51, HBA 9, HBD 6, PSA 247.06, QED 0.13
Compound (SMILES): N#Cc1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: LOEBODRBBZKWLF-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 334.38, ALogP 2.92, HBA 5, HBD 0, PSA 62.56, QED 0.8
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(NCC4CC4)nc(Cl)nc32)[C@@H]1O
InChIKey: PRIGPLIGWRKBTQ-ZSZPVPIUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of soluble C-terminal 6His-tagged recombinant human CD73 (27 to 547 residues) expressed in CHO cells incubated for 1 hr by malachite green based spectrophotometer assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 571.97, ALogP 1.09, HBA 11, HBD 5, PSA 189.15, QED 0.13
Compound (SMILES): O=C(CCCc1ccc(-c2ccccc2)s1)NCc1ccc(O)cc1
InChIKey: HFFPWUYIRIGVMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.47, ALogP 4.76, HBA 3, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(c1cccc(Cc2cc(C(F)(F)F)c(=O)[nH]n2)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIKey: XLIJQJQNLNBNLK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Displacement of biotinylated RBN011147 probe from PARP7 (unknown origin) preincubated for 1 hr followed by probe addition and measured after 1.5 hrs by electrochemiluminescent assay
Measurement: IC50 = 0.405 nM (pChEMBL 9.390000343322754)
Descriptors: MW 512.41, ALogP 3.15, HBA 6, HBD 1, PSA 95.08, QED 0.54
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4F)n3)cc21
InChIKey: PBYDLUYPYNXNEU-LJQANCHMSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 475.48, ALogP 3.53, HBA 9, HBD 4, PSA 138.09, QED 0.32
Compound (SMILES): CN1CCC(N(CCOCCO)C(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: IXIDISRBMSVZIR-UGCAPWQASA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 544.61, ALogP -1.04, HBA 13, HBD 4, PSA 177.25, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: PUARQDOWYKXWKP-RUZDIDTESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 545.09, ALogP 5.09, HBA 8, HBD 1, PSA 75.52, QED 0.36
Compound (SMILES): O=C(NN1CCCC1)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F
InChIKey: WAOKTBQUESYAHD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using Streptavidin-HRP as substrate incubated for 1 hr by absorbance based analysis
Measurement: IC50 = 36.74 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.38, ALogP 1.79, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2c(N)nc3cc(F)ccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: BLNNPMWJMLHRQD-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.53, ALogP 2.38, HBA 10, HBD 1, PSA 116.23, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)c1ccccc1F
InChIKey: RQPBWGZHAOFIHW-OALUTQOASA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 467.45, ALogP 3.17, HBA 7, HBD 4, PSA 127.53, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: FAXCMRGVHAPQEI-HSZRJFAPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 559.11, ALogP 5.4, HBA 8, HBD 1, PSA 75.52, QED 0.34
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3c2N(CCN(C)C)C(=O)CO3)c2ccccc12
InChIKey: FZUOKWOLJGXZRP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.66, ALogP 4.49, HBA 6, HBD 2, PSA 108.05, QED 0.33
Compound (SMILES): c1ccn2c(-c3cc(NCc4ccc(N5CCCC5)nc4)ncn3)cnc2c1
InChIKey: DWBHRJBUGVENJD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 371.45, ALogP 3.4, HBA 7, HBD 1, PSA 71.24, QED 0.58
Compound (SMILES): COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CCC(F)(F)CC1
InChIKey: KJXYCXXAVTYSCU-ONEGZZNKSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to SA sensor chip immobilized N-terminal avi-tagged biotinylated TEAD2 YAP binding domain (unknown origin) assessed as binding constant by SPR analysis
Measurement: Kd = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.4, ALogP 3.3, HBA 4, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CN(C)CCn1cc(-c2cnc3nc2N[C@H](CO)c2ccccc2OCCCCc2cc(ccc2C#N)N3)cn1
InChIKey: CXIGTMXVRAHGKF-HHHXNRCGSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 538.66, ALogP 4.38, HBA 10, HBD 3, PSA 124.15, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O/C([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)[C@H](OC)C2)=C/C(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CHENAZPUZOFPIZ-KZJHUSLMSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1774.12
Compound (SMILES): C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c3=NNCC=4)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
InChIKey: NOPQGOKTWVMNJC-GDUXWEAWSA-L
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/TCF4 protein-protein interaction in human Hep3B cells
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 673.67, ALogP 0.81, HBA 8, HBD 4, PSA 167.35, QED 0.18
Compound (SMILES): O[C@@H](CCN1CCC(Cc2ccccc2)CC1)c1ccc2[nH]ncc2c1
InChIKey: DLLHDEONAMMACT-QFIPXVFZSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.71
Compound (SMILES): COc1cc2c(C(=O)N3CCCCC3)cn(-c3ccc4onc(C)c4c3)c(=O)c2cc1OC
InChIKey: NYNZRXIRWMOASC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 447.49, ALogP 4.08, HBA 7, HBD 0, PSA 86.8, QED 0.47
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCC(C(=O)Nc2ccc3ccccc3c2)CC1
InChIKey: IMVWAERYVHKCGX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 636.76, ALogP 4.81, HBA 9, HBD 3, PSA 149.4, QED 0.19
Compound (SMILES): COC12CC3CC(CC(NC4=N/C(=C\c5ccc6ncsc6c5)C(=O)N4)(C3)C1)C2
InChIKey: RJYLSCSDDDQEPD-ZWSORDCHSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 408.53, ALogP 3.45, HBA 6, HBD 2, PSA 75.61, QED 0.76
Compound (SMILES): O=C1CC(c2nc(-c3ccccc3)no2)CCN1c1ccc(F)cc1
InChIKey: HGWZKTWMTFOLLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.79, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: PBHYQQGNBSBQEH-PEAQSIOXSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 1825.04
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(NC(=O)CN(C)C)c5C)c4C)nc23)C1
InChIKey: XELACDNSJHLMHB-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 657.64, ALogP 4.44, HBA 8, HBD 3, PSA 128.25, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VQVNHQDZLDIGJH-KGWAZJICSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 8624 nM (pChEMBL 5.059999942779541)
Descriptors: MW 1491.81
Compound (SMILES): O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCC(=O)Nc1ccc(B(O)O)cc1
InChIKey: ZXHZAPFQACSZIA-TZBSWOFLSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.51
Compound (SMILES): COc1ccc(OC)c2c1C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: OWYVWBDRDSMXBT-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2R (unknown origin)
Measurement: IC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccco2)c2c(C)noc2n1
InChIKey: ZRTTVQHAAKGNJH-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.32, ALogP 2.35, HBA 8, HBD 1, PSA 103.28, QED 0.69
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC3COC3)c21
InChIKey: JEHYKUKJJYNUCW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hrs in presence of PMA by luciferase reporter assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.48, ALogP 2.1, HBA 8, HBD 2, PSA 126.29, QED 0.57
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC3(CC3)C2)s1
InChIKey: SIAPJDLCRRJSFT-GFCCVEGCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 518.39, ALogP 4.03, HBA 9, HBD 1, PSA 108.35, QED 0.49
Compound (SMILES): CCc1cc(F)ccc1N1CN(c2ccc(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIKey: QPACDKOMDYHWIR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 ion channel expressed in HEK293 cells at -100 mV by Qpatch-voltage clamp electrophysiology assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.4, ALogP 4.55, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): Fc1ccc(C(CCc2c[nH]cn2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RQLBELGWPRNKQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5199.96 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.34, ALogP 5.33, HBA 1, HBD 1, PSA 28.68, QED 0.62
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)cn2)C1
InChIKey: MCVOPHZJSPKSJN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 404.39, ALogP 3.8, HBA 3, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1cc(C2CCCC2)ncn1
InChIKey: KKFODHAJATVIPL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 29.72 nM (pChEMBL 7.53000020980835)
Descriptors: MW 447.54, ALogP 3.69, HBA 7, HBD 3, PSA 108.06, QED 0.51
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: BIIFAYFKMQRXPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)[C@@H]5COCCN5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: OXDQXRVWDYGAHX-SAVAPUMLSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.69, ALogP 2.54, HBA 9, HBD 2, PSA 102.13, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: GJLCZICWTLVWKJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.4, ALogP 3.32, HBA 7, HBD 1, PSA 86.23, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: XRIRWCUQDYYQFI-QGZVFWFLSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.95, ALogP 3.04, HBA 7, HBD 0, PSA 63.49, QED 0.62
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)cc(C)c2)s1
InChIKey: KBTMXQAVJAHSTH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.44, ALogP 3.79, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CCC2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: XNYWVIZKFVWOEZ-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.46, ALogP 1.52, HBA 10, HBD 3, PSA 148.84, QED 0.5
Compound (SMILES): O[C@@H](CNCC1COc2ccccc2O1)COc1ccc2c(c1)OCO2
InChIKey: OAIIRKGKLCATBN-CFMCSPIPSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.38, ALogP 1.58, HBA 7, HBD 2, PSA 78.41, QED 0.78
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CCO)cc3)nc12
InChIKey: RAPLIABAPLXBMQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1-induced CSF1R signalling in mouse BMDM cells assessed as reduction in ERK1/2 phosphorylation preincubated for 30 mins followed by CSF1 addition and measured after 10 mins
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 367.45, ALogP 2.42, HBA 6, HBD 2, PSA 87.16, QED 0.7
Compound (SMILES): Cc1cc([N+](=O)[O-])c2oc(-c3ccc(OCCOCCNC(=O)OC(C)(C)C)cc3)cc(=O)c2c1
InChIKey: IUSZWODXWRXGLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using acetylthiocholine iodide as substrate incubated for 20 to 60 mins followed by substrate addition by spectrophotometric Ellman method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.51, ALogP 4.6, HBA 8, HBD 1, PSA 130.14, QED 0.26
Compound (SMILES): CCCOCCSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: AHUCGUYREMJQBB-MRVPVSSYSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 312.4, ALogP 1.06, HBA 8, HBD 3, PSA 108.84, QED 0.36
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: OULFJNUSHKTYOH-XDJHFCHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 357.4, ALogP 1.52, HBA 6, HBD 2, PSA 117.22, QED 0.81
Compound (SMILES): CC(C#N)c1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: AHGXHKIAJFIYCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 251.26, ALogP 3.39, HBA 3, HBD 0, PSA 60.47, QED 0.82
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(=O)[nH]c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: WVZSUTGEZROCHF-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 1.52, HBA 5, HBD 2, PSA 102.58, QED 0.71
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Cl)c3)nc2c1F
InChIKey: SXFHPTCQLBSQEU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.96, ALogP 4.33, HBA 8, HBD 2, PSA 96.78, QED 0.33
Compound (SMILES): CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1ccccn1
InChIKey: PGTIFUTZJAGUST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane by radioligand binding assay
Measurement: Ki = 363.7 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.52, ALogP 4.48, HBA 3, HBD 0, PSA 36.44, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FULHMWUIVAYTNM-IXLFXIALSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 285.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.53, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2c(c1)NC(=O)C2)CC3
InChIKey: UZOKZKSSRCUZTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.48, ALogP 4.15, HBA 5, HBD 1, PSA 63.94, QED 0.6
Compound (SMILES): Cc1nn(C)c2nc(NC[C@H](N)c3ccccc3)nc(NC(C)(C)C)c12
InChIKey: NAXXUKLBXGRZLO-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.47, ALogP 2.99, HBA 7, HBD 3, PSA 93.68, QED 0.65
Compound (SMILES): C#C[C@H](CC(N)=O)NC(=O)[C@@H]1c2ccccc2CN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: PVOZBDBCBCOLLA-UTKZUKDTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.46, ALogP 2.69, HBA 4, HBD 2, PSA 101.73, QED 0.59