lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: DXDMAPPHDRVTQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.56, ALogP 4.47, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIKey: AMPHELGGVNMYEX-RCZVLFRGSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 614.71, ALogP 4.53, HBA 7, HBD 1, PSA 90.9, QED 0.47
Compound (SMILES): CNC(C)C(=O)c1ccc2ccoc2c1
InChIKey: SZYQYVVTRVJIPK-UHFFFAOYSA-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 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 203.24, ALogP 2.22, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CC(C)c1ccc2c(c1Nc1nc(C(=O)NS(=O)(=O)N(C)C)co1)CCC2
InChIKey: CPGIOWLDUKZBTQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 0.5 hrs and later incubated with ATP for 1.5 hrs by AlphaLISA assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.48, ALogP 2.57, HBA 6, HBD 2, PSA 104.54, QED 0.78
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: OUOOACMQIRIKHQ-UHFFFAOYSA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 439.47, ALogP 3.99, HBA 8, HBD 3, PSA 102.91, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)nc1
InChIKey: YSCAFGPFKLJWHV-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 714.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.42, ALogP 3.17, HBA 5, HBD 3, PSA 117.42, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](Sc2cccc(Cl)c2Cc2ccc(O[C@H]3CCOC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ICQGKGAHOVJTJJ-BPIZAFOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: IC50 = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 482.98, ALogP 1.99, HBA 8, HBD 4, PSA 108.61, QED 0.47
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: UTYIBRLTBCAPEN-JVVMDBNWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity against mouse MC4R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CCOc1cc2ncnc(-c3ccc(C(=O)O)c(C(C)C)c3)c2cc1F
InChIKey: XJIRZGFXJJLMOT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of CaMKK1 (unknown origin) incubated for 20 mins in presence of kinase tracer 236 by TR-FRET
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.38, ALogP 4.66, HBA 4, HBD 1, PSA 72.31, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)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: IDYHOZNQVFMTNM-DIZIUSRTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2132.54
Compound (SMILES): CCC([Se]Cc1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZDBURNHVADOXDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1149 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.41
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C3CC3)c21
InChIKey: VJZADBZRAGCJAN-HXUWFJFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 = 2501 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.6, ALogP 2.31, HBA 10, HBD 4, PSA 132.37, QED 0.33
Compound (SMILES): O=c1[nH]cnc2ccc(C3=Cc4ccccc4C3)cc12
InChIKey: GQPXLNBUZUKMDF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 260.3, ALogP 3.02, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CSCC[C@@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)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: AAAOOFGUNGMUQS-ZFWNXTRLSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 11767 nM (pChEMBL 4.929999828338623)
Descriptors: MW 1517.89
Compound (SMILES): O=c1cc(OCCCN2CCC(CNCc3ccccc3F)CC2)c2ccc(-c3cccnc3)cc2o1
InChIKey: DJAQQMPPYQVKDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 31085 nM (pChEMBL 4.510000228881836)
Descriptors: MW 501.6, ALogP 5.26, HBA 6, HBD 1, PSA 67.6, QED 0.24
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)N4CCC(C(=O)NCCO)CC4)cc1F)(C3)C2
InChIKey: AIRAZTUEKRBLOY-JRBPCRLRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 514.64, ALogP 3.66, HBA 4, HBD 4, PSA 110.77, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc([Se][C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: VNWKPHNIXMNPGQ-IIRVCBMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 398.3
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2ccnc3nc[nH]c23)c1F
InChIKey: RPWDTXPUVLCSDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 321.36, ALogP 3.78, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): N=C(N)NCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)C(=O)CCl
InChIKey: DMPXIFGNDCFZRQ-XHSDSOJGSA-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 1 mins by fluorometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.94, ALogP -0.37, HBA 5, HBD 6, PSA 149.2, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: ORIAQJBEIAJSHN-HCFKQQSISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to alpha4beta1 integrin receptor (unknown origin) preincubated for 30 mins followed by 30 mins incubation in fibronectin coated wells by fluorescence based assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 727.82, ALogP 2.01, HBA 7, HBD 8, PSA 223.93, QED 0.17
Compound (SMILES): OC1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: DNGCXDZRLTYMQV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(N[C@H]3COC[C@H]3N)nc21
InChIKey: ZPQJLFHWEYEDAH-OLZOCXBDSA-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 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 393.37, ALogP 2.26, HBA 8, HBD 3, PSA 102.91, QED 0.62
Compound (SMILES): Fc1cccc(CSc2nc(N3CCNCC3)c3nn[nH]c3n2)c1F
InChIKey: XBQLYEKBLVQRPW-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.4, ALogP 1.73, HBA 7, HBD 2, PSA 82.62, QED 0.54
Compound (SMILES): Cc1ncccc1-c1cc2c(Nc3ccc(C4CC4)cc3)ncnc2s1
InChIKey: QSIMRMAYTXRKSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 358.47, ALogP 5.68, HBA 5, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnco2)cc1=O
InChIKey: NAFNAAZYCZFUNR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548, ALogP 4.94, HBA 9, HBD 1, PSA 113.41, QED 0.28
Compound (SMILES): CN1CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O
InChIKey: CTCKWRVXWBIVLC-XKIFMCPMSA-N
Target: Tyrosine-protein kinase transmembrane receptor ROR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01974
Assay: Binding affinity to full length human His-tagged ROR2 (943 residues ) assessed as dissociation constant by SPR analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 1491.71
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIKey: SFJAFALJAQCZQG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2cccn2c1=O)c1ccc(Cl)cc1
InChIKey: LDSSYMKWVWLCJN-NSHDSACASA-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 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.78, ALogP 2.03, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccccc3)c2n1
InChIKey: FCWDLMKGYPCUSF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to human recombinant MMP-2 CD assessed as inhibition constant using OMNIMMP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 328.35, ALogP 2.73, HBA 4, HBD 2, PSA 96.36, QED 0.77
Compound (SMILES): CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FWEPEQCPHBWQRU-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to recombinant Influenza A virus polymerase PB2 cap-binding domain (318 to 413 residues) assessed as dissociation constant by ITC method
Measurement: Kd = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.37, ALogP 2.81, HBA 6, HBD 3, PSA 107.03, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: CPBDFCXKCBYWQN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): COc1cc(N2CCC(N3CC(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: ICHJLBTWJXYJOV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 690.59, ALogP 6.05, HBA 11, HBD 2, PSA 132.19, QED 0.2
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)c(F)c2)c2c1CCC2
InChIKey: RRYHKRVCUCVUHN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.33, ALogP 3.9, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(C(F)(F)F)c4)n3)cc2nn1C
InChIKey: DIXJAUCKOHDBNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 614.59, ALogP 5.43, HBA 9, HBD 4, PSA 159.74, QED 0.19
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cccc3ccc(OC)nc23)cn1
InChIKey: OBZZMDAWHDDOFN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.56, ALogP 4.21, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): C#CCOc1ccc(CCN(CC=C)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: DAFYSNZQSCAABE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.57, ALogP 5.52, HBA 4, HBD 0, PSA 30.93, QED 0.26
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N\c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: URMFZBUGRWCFIJ-XSLXYKFTSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at human V1b receptor transfected in HEK293 cells by FRET assay
Measurement: EC50 = 7228 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1068.21
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cccc(CNc3n[nH]c4ccccc34)c2)CC1
InChIKey: WCQUWTXTZOPQFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7234 nM (pChEMBL 5.139999866485596)
Descriptors: MW 507.52, ALogP 4.79, HBA 4, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5ccc(NC(=O)CN(C)C)cc5C)c4C)nc23)C1
InChIKey: AWRINZIYPCALKP-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 657.64, ALogP 4.44, HBA 8, HBD 3, PSA 128.25, QED 0.24
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: MQEGGLKJFKEMEC-UHFFFAOYSA-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): Cc1ccc(CNc2nc(NCC3(N)CC3)nc3c2cnn3C)cc1Cl
InChIKey: IAPWQNBCHDIINB-UHFFFAOYSA-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 = 707.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.88, ALogP 2.84, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccccn6)n5n4)C3)cc(C(F)(F)F)c2)CC1
InChIKey: WAILKVZLYWOKPO-OAQYLSRUSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 564.62, ALogP 4.02, HBA 8, HBD 1, PSA 81.9, QED 0.38
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5cccc(C(F)(F)F)c5)c4)C3)c2)cc1
InChIKey: DSEQKAZOJLJTRO-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 728.86, ALogP 7.73, HBA 6, HBD 1, PSA 109.85, QED 0.18
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(c5ccccn5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: NUHHNNRRHVNOSH-UGCAPWQASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 519.57, ALogP 0.21, HBA 12, HBD 4, PSA 169.47, QED 0.29
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(NC)nc(NCC(N)c3ccccc3)nc21
InChIKey: JXEKFWXRNITVMX-BMSJAHLVSA-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 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 297.37, ALogP 1.52, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CCN1CCC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4C)n3)cn2)CC1
InChIKey: RAXKFFVGWRKQCK-AWEZNQCLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.47, ALogP 4.09, HBA 6, HBD 0, PSA 60.98, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCC1CCCCC1
InChIKey: SVPHYWJVRHGVGN-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal his6-tagged human recombinant AspH (315 to 758 residues) expressed in Escherichia coli BL21 (DE3) cells by SPE-MS analysis
Measurement: IC50 = 13130 nM (pChEMBL 4.880000114440918)
Descriptors: MW 278.31, ALogP 2.47, HBA 4, HBD 3, PSA 99.52, QED 0.76
Compound (SMILES): CSc1nc(O)c(C(=O)Nc2ccc(-c3cnn[nH]3)cc2)c(=O)[nH]1
InChIKey: GXZDQJWPRRTCOO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Bioactivity Assay: Xanthine oxidase inhibition was determined using a standard fluorescence-based assay for xanthine oxidase activity (McHale A, Grimes H, Coughlan M P: Int J Biochem. 10:317-9, 1979) with minor variations. The procedure was internally standardized using allopurinol and DPI as controls for all experiments after determination of their optimal inhibitory concentrations. Experiments on test compounds were performed in triplicate in multi-well plates using 10 concentrations of each compound that ranged over a 3-fold dilution.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.36, ALogP 1.23, HBA 7, HBD 4, PSA 136.65, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: PBGYQVNFXQACEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.47, ALogP 3.63, HBA 6, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NC2CC(F)(F)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: NGXZMXRHDTWOHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.45, ALogP 6.07, HBA 4, HBD 3, PSA 83.12, QED 0.34
Compound (SMILES): CC(C)(C)CN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIKey: NMHVAHHYKGXBMY-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged PIN1 (unknown origin) using N-terminal fluorescein-labeled Bth-D-pThr-Pip-Nal as substrate assessed as inhibition constant incubated for 14 hrs by fluorescence polarization assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.81, ALogP 1.29, HBA 3, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)c1
InChIKey: WSXJJKSDELPPSQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.42, ALogP 1.95, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: WWVNWRHJFWKQHE-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.41, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C3COc4ccc(OCCN(C)C)cc4C3)nc12
InChIKey: CHSHJINQCNONGT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.52, ALogP 2.98, HBA 7, HBD 2, PSA 105.36, QED 0.44
Compound (SMILES): Cn1ncc2c(Nc3cccc(-c4ccccc4)c3)nc(NCCN)nc21
InChIKey: DGOVFCFZXRBQDE-UHFFFAOYSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 359.44, ALogP 3.14, HBA 7, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CCN(c1ccc(OCCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: HDSSZDBWFRXBFB-MEEXYRAHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1062.36
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN2CCC(c3ccncc3)CC2)cc1
InChIKey: XDGNKGMSZIJJFS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.71, ALogP 6.39, HBA 7, HBD 1, PSA 72.86, QED 0.26
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1cccc(-c2cccc(C(=O)O)c2)c1.Cl
InChIKey: XWGWPRHPOVKRJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 108.4 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.41, ALogP 3.16, HBA 5, HBD 3, PSA 115.12, QED 0.65
Compound (SMILES): CO[C@@]1(c2cc(C)cc(-c3cc(C)n4cnc(NC(N)=O)cc34)n2)CCOC1
InChIKey: KCNDGFPTNZEEGQ-FQEVSTJZSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human PBMC cells assessed as IL-23 induced p-STAT4 level by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 381.44, ALogP 2.77, HBA 6, HBD 2, PSA 103.77, QED 0.72
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccc(OCCC[N+](C)(C)[O-])cc4C3)ccc2O)cc1C
InChIKey: DGEMEOCCSKWKLT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity HSP90beta (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.64, ALogP 5.66, HBA 5, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): CN(C)CCCNc1cnc(C(=O)Nc2cc(F)cc3cccnc23)cn1
InChIKey: FIZXKWDGFOFELX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.42, ALogP 2.78, HBA 6, HBD 2, PSA 83.04, QED 0.62
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KSCWOJVKBKZOFQ-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 814.68, ALogP 0.8, HBA 7, HBD 9, PSA 258.69, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: KOTHAHAWGTUZAM-VVZGZWEYSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 550.74, ALogP 3.27, HBA 5, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): O[C@@H]1[C@H](O)C=C[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: XQUITDSAALFRRH-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.72, ALogP 2.6, HBA 7, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(F)cc1F
InChIKey: QTYRKAJCKPDQQN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 388.39, ALogP 4.02, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): [O-][n+]1cccc(NCCc2ccc(Cl)cc2)c1
InChIKey: ZOKNCGRCXSPAFC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 248.71, ALogP 2.63, HBA 2, HBD 1, PSA 38.97, QED 0.67
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4ccc(OC)cc34)C(=O)NC2=O)cc1
InChIKey: DKVCPRHFJGTGJH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 456.5, ALogP 3.51, HBA 7, HBD 1, PSA 87.38, QED 0.41
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1.Cl
InChIKey: NTMDCIITEAOVHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.84, ALogP 2.87, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCc2cccc(B(O)O)c2)cc1
InChIKey: YPEGTILDHVQISR-IBGZPJMESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.38
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccn2)CC1
InChIKey: IZNBACCYGFHUTP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 499.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.22, QED 0.41
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)c1
InChIKey: GIUDIYZVSXHPDJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.35, ALogP 6.14, HBA 2, HBD 2, PSA 40.71, QED 0.4
Compound (SMILES): COc1ccc(CNc2nc(NCC(C)(C)N)nc3c2cnn3C)cc1Cl
InChIKey: IONAFTAFPNNMAP-UHFFFAOYSA-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 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 389.89, ALogP 2.79, HBA 8, HBD 3, PSA 102.91, QED 0.57
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1c[nH]c3ccccc13)c1nnc(C)n1-2
InChIKey: ALALEIOMSWRNDF-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 543.1, ALogP 6.03, HBA 6, HBD 2, PSA 87.96, QED 0.27
Compound (SMILES): O=C(NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: ODFKUTQTWKUZHK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.29, ALogP 2.71, HBA 9, HBD 4, PSA 141.97, QED 0.1
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(F)c(C3=CCCC3)cc2C)[C@H]1NC(C)=O
InChIKey: NCFWTLAGKAFTBE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.6, ALogP 4.65, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): CC(=O)Nc1c(O)ccc2c(C)cc(=O)oc12
InChIKey: NITFXIODRALALB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 31150 nM (pChEMBL 4.510000228881836)
Descriptors: MW 233.22, ALogP 1.77, HBA 4, HBD 2, PSA 79.54, QED 0.58
Compound (SMILES): CC1=N[C@H](C(=O)O)Cc2c[nH]c3c(O)ccc1c23
InChIKey: FKPXHUIXQANFLF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at N-terminal HA-tagged human 5HT2A receptor transfected in CHO-K1 cells co-expressing C-terminal EYFP measured for 5.5 hrs in presence of serotonin by ONE-Glo reagent based luciferase assay
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 244.25, ALogP 1.69, HBA 3, HBD 3, PSA 85.68, QED 0.71
Compound (SMILES): C#CCN(CCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: DQMQJANJRSIXHP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.51, ALogP 4.66, HBA 4, HBD 1, PSA 41.93, QED 0.5
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](CCc1ccccc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: ZBSQCBKODRKBJW-CONSDPRKSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 823.88, ALogP 6.49, HBA 8, HBD 3, PSA 160.45, QED 0.11
Compound (SMILES): Cc1cccc(C2c3ccsc3CCN2C(=O)CNCC(C)C)n1
InChIKey: OVUGAMKQXDOHDJ-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HHAT in human HEK293a SHH+ cells assessed as inhibition SHH-YnPal tagging measured after 7 hrs by cell-based tagging assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 343.5, ALogP 3.17, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCCNC(=O)c1cnc2ccccc2c1
InChIKey: OIYSZXCAYLBWSB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.45, ALogP 1.17, HBA 6, HBD 3, PSA 125.95, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H](N)c1ccco1
InChIKey: VVRHRIFVGXCGFO-LSJOCFKGSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 282.3, ALogP -0.2, HBA 6, HBD 2, PSA 106, QED 0.74
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCN2CCSCC2)cc1
InChIKey: YFEAWOSDSWJWLJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.73, ALogP 4.76, HBA 8, HBD 2, PSA 72, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)NS(=O)(=O)c3ccccc3)C2)nc1
InChIKey: LHXRFFVHOQKVOC-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 425.49, ALogP 0, HBA 7, HBD 3, PSA 151.56, QED 0.61
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cnccn1
InChIKey: YZYLBIRKVGNECP-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.55, ALogP 1.7, HBA 10, HBD 3, PSA 171.94, QED 0.27
Compound (SMILES): Oc1ccc(-c2ccc3ccccc3c2)cc1O
InChIKey: OACVAJFDOIURPI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: COOGFPDLHFDISS-SFHVURJKSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 482.49, ALogP 2.14, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3cc(F)cc(Cl)c3[nH]2)n1)S(C)(=O)=O
InChIKey: RSEPBTKMKCSLRW-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Inhibition of human SRPK2 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.91, ALogP 3.22, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(OC(F)(F)F)cc4)n3n2)CC1
InChIKey: OASIBPCMUMJODE-AQYVVDRMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 615.68, ALogP 5.5, HBA 9, HBD 3, PSA 126.88, QED 0.24
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccccc1
InChIKey: NNBLQAJWVCYXDM-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 265.35, ALogP 0.41, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CCCOC
InChIKey: UMMSVJPWXXQOHK-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.48, ALogP 1.55, HBA 9, HBD 1, PSA 99.21, QED 0.47
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)N1CCc2ncccc2C1
InChIKey: ULQCYDXROAATLP-AQYVVDRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 516.52, ALogP 5.23, HBA 4, HBD 1, PSA 51.71, QED 0.59
Compound (SMILES): Cc1ccc(OCc2ccc(CCC(=O)O)cc2)c2c1CCC2
InChIKey: KTEDRUNFUMUGIZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 310.39, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccsc12
InChIKey: KOXUCGDTOYESQN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 486.45, ALogP 3.81, HBA 7, HBD 1, PSA 78.43, QED 0.57
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)ccc4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: NKIBPHZMQISMHY-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.4, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.59
Compound (SMILES): Cc1cc(N(C)c2ccc3c(C)n(C)nc3c2)nc(Nc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
InChIKey: SXPWYWOGJYTTPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 517.6, ALogP 5.13, HBA 8, HBD 3, PSA 130.64, QED 0.28