lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2[nH]ccc2n1
InChIKey: ISRWRXOFNJZJEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.43, ALogP 4.76, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: UQDYRTNFTAWVBM-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 membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 350.51, ALogP 4.38, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)CC2CCN(CCCc3noc4cc(F)ccc34)C2)cc1C
InChIKey: NQGAZHMNNANZRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.55, ALogP 4.31, HBA 5, HBD 0, PSA 63.41, QED 0.56
Compound (SMILES): CC(C)(CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JQXQQHRLGHDCRT-OKILXGFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: CADNRYGCBMLNJN-NYLUFHIHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1988.34
Compound (SMILES): O=C(c1ccccc1)N(CCCn1ccnc1)Cc1ccccc1
InChIKey: KGBNOCFGNATNER-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 319.41, ALogP 3.62, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CC(N)=O)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ADRHGKXKDOOPPN-JBACZVJFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 584.98, ALogP 2.45, HBA 6, HBD 4, PSA 156.69, QED 0.3
Compound (SMILES): O=C(N1CCC(C(F)F)CC1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: BOCCNYHNFSQISJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.59, ALogP 4, HBA 5, HBD 1, PSA 78.67, QED 0.69
Compound (SMILES): CN(C)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1
InChIKey: SBXXIBUTYOCORP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.62, ALogP 4.49, HBA 10, HBD 1, PSA 112.5, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3cnc(C#N)nc3)CC2)cc1
InChIKey: WPTXILPEPSAYFP-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.43, ALogP 2.83, HBA 5, HBD 1, PSA 85.15, QED 0.92
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)cc1C
InChIKey: WGZLBTNXAHGTKQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (unknown origin) by AlphaLISA immunodetection assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 4.7, HBA 3, HBD 1, PSA 73.99, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCc2cnnn2CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: DTLPKOMRHAKSSW-HLPFYSDJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.75, ALogP -0.86, HBA 9, HBD 5, PSA 210.51, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)n2ncc(C)c2n1
InChIKey: VEOUXOJYOPQFJN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 2.24, HBA 8, HBD 1, PSA 99.23, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncnc3cc([S@@](=N)(=O)C4CC4)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1
InChIKey: GEPBFJLFESEPNX-FAIXQHPJSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 566.72, ALogP 6.87, HBA 7, HBD 2, PSA 85.21, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: IJBRFFMMIQNWEV-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.48, ALogP 3.14, HBA 4, HBD 0, PSA 60.23, QED 0.84
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO
InChIKey: KJSACPRRGVARJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 437.48, ALogP 3.62, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: NWYHNHXZQCFVTC-MVTSGULPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human recombinant ACE protein assessed as dissociation constant incubated for 15 mins by MTS binding analysis
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 2054.28
Compound (SMILES): O=C1C[C@H](c2ncco2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@H](C1CC1)C2
InChIKey: FPSKGPUBVVRXGL-UGSOOPFHSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.45, ALogP 3.64, HBA 6, HBD 1, PSA 96.5, QED 0.57
Compound (SMILES): CC(C)OC(=O)c1c(NC(=S)Nc2ccc(Br)c3ccccc23)sc2c1CCC2
InChIKey: AORXACKADUWCAZ-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 489.46, ALogP 6.53, HBA 4, HBD 2, PSA 50.36, QED 0.32
Compound (SMILES): C#CCCCCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCCNC(=O)c5ccc(S(=O)(=O)F)cc5)c4[nH]3)(CC1)CC2
InChIKey: MNFYVRVTDSODIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 682.82, ALogP 3.68, HBA 9, HBD 3, PSA 165.02, QED 0.13
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@@H](c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: MNTJOCWGZZCRNY-OAQYLSRUSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.91, ALogP 4.74, HBA 8, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cncnc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: FKZBRPBIASGKPY-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 508.62, ALogP 4.52, HBA 6, HBD 1, PSA 88.32, QED 0.4
Compound (SMILES): CCC(n1cnc(-c2ccccc2)cc1=O)C1(O)CCN(C(=O)[C@H](C)CC2CCCCC2)CC1
InChIKey: ZYHRJSOXJVPTQI-JGKWMGOWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 465.64, ALogP 4.82, HBA 5, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3ccc(C(F)(F)F)cc3)c2NC(=O)CCl)c1
InChIKey: SPVXUJWQZXMNES-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.97, ALogP 5.73, HBA 7, HBD 2, PSA 81.59, QED 0.3
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: IDKDBLILJKLZII-JIYROHSKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.71, ALogP 4.57, HBA 5, HBD 1, PSA 82.85, QED 0.57
Compound (SMILES): COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIKey: CXKYSVZJAVEBAK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 538.67, ALogP 3.77, HBA 7, HBD 1, PSA 75.1, QED 0.35
Compound (SMILES): Cn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cncn2C)cn1
InChIKey: RMBDRWCPHIFSER-VWLOTQADSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.53, ALogP 4.46, HBA 8, HBD 1, PSA 78.38, QED 0.42
Compound (SMILES): COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIKey: FVTOUNXWAFKVHI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 499.66, ALogP 3.71, HBA 7, HBD 1, PSA 81.09, QED 0.45
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2ccccc12
InChIKey: UGYGRDVZHGAERG-INIZCTEOSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 294.36, ALogP 1.75, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)c1
InChIKey: JBWNIBUJLPUDQQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.53, ALogP 2.17, HBA 10, HBD 1, PSA 115.54, QED 0.46
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3F)cc12
InChIKey: PBRKEKVJQVXNEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by TDI- high-throughput based mass spectrometry method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.38, ALogP 3.22, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(C(=O)N3CCCCC3)cc21
InChIKey: UMTVDEGEOIIWKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.5, ALogP 5.66, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): Cn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: HDEMSQRQAQKKJN-ABYGYWHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.66, ALogP 2.41, HBA 8, HBD 2, PSA 108.52, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4CCC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: DXQMAXCYCKEZEB-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 539.7, ALogP 4.23, HBA 7, HBD 2, PSA 103.87, QED 0.54
Compound (SMILES): COc1ccc(C2CC(=O)c3c(O)cc(OCC=C(C)C)cc3O2)c(OC)c1
InChIKey: JIRZEQRNUROEHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 384.43, ALogP 4.46, HBA 6, HBD 1, PSA 74.22, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)nc2N1C1CCCC1
InChIKey: LAKYTXYAGBFERQ-OAQYLSRUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 510.6, ALogP 4.37, HBA 7, HBD 3, PSA 133.13, QED 0.35
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](C)c1cccc(Cl)c1)C2
InChIKey: WJFSVLUYQLECMD-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 447.93, ALogP 4.93, HBA 7, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): CCC1CC(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2O1
InChIKey: FLVNHVQGCGGGBW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.37, ALogP 3.73, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): Cc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1C
InChIKey: NVUTWGFUKDIVND-UHFFFAOYSA-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 344.39, ALogP 1.68, HBA 4, HBD 1, PSA 97.54, QED 0.86
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: MMZXWOBCPWPGLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.53, ALogP 6.01, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CCc1cc(NCCOC)c2ncc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JRXFKBRRASZNPA-VWLOTQADSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 540.63, ALogP 4.39, HBA 11, HBD 2, PSA 135.12, QED 0.25
Compound (SMILES): COc1ccc(CNc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn3cccc23)c(OC)c1
InChIKey: GXLDOFWEWXMUJE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.64, ALogP 5.62, HBA 9, HBD 3, PSA 115.8, QED 0.15
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: MTNPJYKGVXDREP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 649.8, ALogP 5.09, HBA 9, HBD 3, PSA 123.65, QED 0.18
Compound (SMILES): Cc1nc(NCc2ccoc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: FWFWXUJORMCFKY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 320.36, ALogP 3.12, HBA 6, HBD 3, PSA 105.65, QED 0.53
Compound (SMILES): O=C(NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N[C@H]1CC[C@H]1O
InChIKey: QEVCLFNWVUCPTD-HIEMWTLHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 4.57, HBA 2, HBD 4, PSA 77.15, QED 0.47
Compound (SMILES): O=C1N[C@@H](Cc2ccc(OCCCN3CCCCC3)cc2)C(=O)N[C@H]1Cc1ccccc1
InChIKey: XYOWOYYVKHQRTE-ZEQRLZLVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.57, ALogP 2.71, HBA 4, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): Cn1cnnc1[C@H](O)[C@@H](O)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YPFXOOXJWBIKBZ-DLBZAZTESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 418.38, ALogP 2.76, HBA 6, HBD 2, PSA 91.48, QED 0.68
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C[C@@H](C)Oc1ccccn1
InChIKey: CCUMIOKJQCVBML-GFCCVEGCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.44, ALogP 2.83, HBA 8, HBD 2, PSA 117.76, QED 0.55
Compound (SMILES): COc1cc(N(C)C(=O)NCCCn2cncc2C)ccc1OCCN1CCOCC1
InChIKey: QBBNJYQSTSLSIP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.54, ALogP 2.15, HBA 7, HBD 1, PSA 81.09, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn3cccc23)CC1
InChIKey: KJTBGUDOQAOZIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 591.71, ALogP 5.81, HBA 9, HBD 3, PSA 126.88, QED 0.18
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)[C@H](C)CC3CCCCC3)CC2)c(=O)cc1-c1ccccc1
InChIKey: BNISCJPTVMTNFA-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.73, ALogP 4.96, HBA 5, HBD 1, PSA 82.85, QED 0.52
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO
InChIKey: SNXTZBPNJSYWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.96, ALogP 4.53, HBA 8, HBD 3, PSA 109.89, QED 0.17
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(CCO)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: WWGHPZATDAYWLZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 571.6, ALogP 3.09, HBA 8, HBD 1, PSA 92.95, QED 0.44
Compound (SMILES): CC(CCc1cccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: IXTAQJYOHXDVAY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 331.42, ALogP 4.95, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(C3=CCCCC3)cc2=O)CC1)c1ccccc1
InChIKey: WPQBTKXIBVSPQB-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.57, ALogP 3.75, HBA 5, HBD 1, PSA 75.43, QED 0.75
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc([C@@](C)(O)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: FMGUSENLDQRBPK-DEOSSOPVSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.65, ALogP 2.39, HBA 8, HBD 4, PSA 144.75, QED 0.44
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)C(C)C)cc3)cc(OC(C)C)c2)n1)OCC
InChIKey: MIJAEWNPMXUIDG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 593.64, ALogP 6.12, HBA 10, HBD 1, PSA 135.05, QED 0.22
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(/C=C/C(=O)NO)c3)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: OPJGEYOLHRADBC-FMIVXFBMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 540.6, ALogP 3.67, HBA 7, HBD 5, PSA 166.69, QED 0.11
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIKey: MNYNMCHVIOLYGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 570.7, ALogP 5.46, HBA 9, HBD 2, PSA 110.51, QED 0.21
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(S(C)(=N)=O)c(Cl)cc2=O)C(C)(C)C1
InChIKey: IPVCACSMHYNDFS-TUZFZXNJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 500.11, ALogP 4.13, HBA 6, HBD 2, PSA 103.46, QED 0.61
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: FFNHRWVOZQUGKE-BKHJTQGXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 714.74, ALogP 4.28, HBA 9, HBD 3, PSA 162.02, QED 0.2
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(-c3ccc(C(F)(F)F)cc3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: WBJIGSFXIGHYLJ-XYOKQWHBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 565.43, ALogP 5.67, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cncs2)[nH]c2ccccc12
InChIKey: WQDXSZHVPCELKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.42, ALogP 4.7, HBA 4, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: HICYSEQMCDSKPJ-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 577.7, ALogP 4.38, HBA 7, HBD 3, PSA 114.87, QED 0.43
Compound (SMILES): O=C1CC[C@@H](NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: JRSZJTNWOMQVCE-CKEIUWERSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.44, ALogP 4.98, HBA 2, HBD 2, PSA 61.96, QED 0.62
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c3ccccc3c2=O)C2(CCCC2)C1
InChIKey: JBHPRSBHMGZHRO-QOBPCVTDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 521.58, ALogP 3.82, HBA 5, HBD 1, PSA 82.85, QED 0.65
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@H](O)C2)CN3)c1F
InChIKey: PUEWEJKMMMXQTR-FVINQWEUSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.87, ALogP 3.03, HBA 5, HBD 3, PSA 91.48, QED 0.67
Compound (SMILES): CCC1(CC)CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: YRQRJCPHAJVQAT-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 443.55, ALogP 3.73, HBA 5, HBD 2, PSA 82.5, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1N1CCOCC1
InChIKey: ZQOPGWWZSPXTIT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.65, ALogP 4.04, HBA 7, HBD 3, PSA 89.96, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CF)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: ZCQGLVASJYZJOU-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.64, ALogP 3.31, HBA 8, HBD 2, PSA 116.76, QED 0.56
Compound (SMILES): C[C@@H](O)CNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: KFSGNVPCWHTYCZ-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 512.68, ALogP 4.22, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): CCC(=O)N(CCc1ccccc1)CC(C)N1CCC(Cc2ccccc2)CC1
InChIKey: LCOWXCQWEITXMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.59, ALogP 4.81, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NO
InChIKey: QWLRJNFBVLRAJR-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 289.29, ALogP 1.56, HBA 5, HBD 2, PSA 88.77, QED 0.51
Compound (SMILES): CCn1cc(C(C)NC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: ARMSNSLUKFTKOD-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.04, ALogP 4.85, HBA 9, HBD 4, PSA 135.39, QED 0.26
Compound (SMILES): Nc1cc(-c2ccc3ncsc3c2)cc(N)n1
InChIKey: STIKWXYSQBZFJB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 242.31, ALogP 2.52, HBA 5, HBD 2, PSA 77.82, QED 0.69
Compound (SMILES): CNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
InChIKey: FXYAFKZPUXSIIR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.29, ALogP 2.98, HBA 4, HBD 2, PSA 65.95, QED 0.72
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIKey: KSZDEANHKLABKL-QRQCRPRQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 525.99, ALogP 5.53, HBA 5, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): COCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1
InChIKey: AGKZRIBBEVGPII-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 796.96 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.89, ALogP 4.39, HBA 4, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): Cc1c(COc2cc(OCc3ccc4nonc4c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccccc1
InChIKey: MSSSOIFDQBTRIZ-MUUNZHRXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 574.03, ALogP 5.54, HBA 8, HBD 3, PSA 126.94, QED 0.18
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(CN)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: AFGZZJJMMOIQHG-JCVJZEPNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 647.09, ALogP 4.28, HBA 6, HBD 4, PSA 139.62, QED 0.22
Compound (SMILES): CC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: USTBPCWKZJLWHI-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 14.07 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.45, ALogP 1.7, HBA 5, HBD 2, PSA 87.2, QED 0.69
Compound (SMILES): C[C@H](Oc1cc(-c2ccc3c(n2)NCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: QFVJRANNYFMZIY-LBPRGKRZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.202 nM (pChEMBL 9.699999809265137)
Descriptors: MW 511.88, ALogP 6.62, HBA 4, HBD 2, PSA 63.25, QED 0.38
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: PNBHDSUSGZJOGE-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.96, ALogP 4.49, HBA 9, HBD 5, PSA 167.76, QED 0.23
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
InChIKey: GQTSZCILMYLHHC-IFVGDZTKSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 662.86, ALogP 4.57, HBA 6, HBD 4, PSA 153.36, QED 0.22
Compound (SMILES): COc1cccc(CNC(=O)[C@H](N)Cc2cnc[nH]2)c1
InChIKey: HEMGJHLVZAYNFJ-CYBMUJFWSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 61830 nM (pChEMBL 4.210000038146973)
Descriptors: MW 274.32, ALogP 0.6, HBA 4, HBD 3, PSA 93.03, QED 0.72
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC[C@@]3(c4ccc(C(F)(F)F)cc4)C[C@H]3C1)C2
InChIKey: VIFXZBIAYNLBCK-SRRFXAJZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.39, ALogP 3.08, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)ccc1O
InChIKey: RWAXPZCUFIKMTQ-FUVBFXSKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.36, ALogP 1.93, HBA 5, HBD 4, PSA 116.09, QED 0.56
Compound (SMILES): COC(=O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: MTNYCEKKVYJJSK-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.91, ALogP 4.52, HBA 7, HBD 3, PSA 96.62, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CCC3)CC2)nc(N2CCC(F)(F)CC2)n1
InChIKey: JQQKGSFGBQDSNA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 578.69, ALogP 3.78, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): CC(c1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)n1)S(C)(=O)=O
InChIKey: YYSXQTKQYBEMQD-MRTLOADZSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 513.66, ALogP 3.44, HBA 8, HBD 1, PSA 104.73, QED 0.63