lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2C[C@](CO)(Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: BVQHFOQYLXZHKL-DCFHFQCYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 442.56, ALogP 4.09, HBA 5, HBD 3, PSA 85.27, QED 0.42
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QDYMWLBPNDHXRS-JNBOWGCNSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O14793
Assay: Inhibition of myostatin (unknown origin) expressed in HEK293 cells transfected with Smad2/3 responsive reporter plasmid incubated for 4 hrs by dual luciferase reporter gene based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 2237.83
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccc(F)c6)CC5)cc4)CC3)c2c1
InChIKey: OYZOYMPAEFAHEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.8, ALogP 7.2, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCN(C)C)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1
InChIKey: PVCJCKVFTUXUMC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 18.77 nM (pChEMBL 7.730000019073486)
Descriptors: MW 554.63, ALogP 4.74, HBA 9, HBD 4, PSA 128.68, QED 0.18
Compound (SMILES): C=C1CCC(C)(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4F)cc3=O)CC2)CC1
InChIKey: WJIQDUCSNGZIMY-UHFFFAOYSA-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 439.53, ALogP 3.54, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCN[C@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: GWXIWAAZEKCXMJ-RDGPPVDQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Orexin Type 2 Receptor Agonist Activity: Chinese hamster ovary (CHO) dhfr-cells forcibly expressing human orexin type 2 receptor (hOX2R) were seeded in each well of Black clear bottom plate (384 wells) (Becton, Dickinson and Company) by 10,000 cells, and cultured for 16 hr in an MEM-alpha (Nikken-Bio Co., Ltd.) medium containing 100 U/ml penicillin, 100 μg/ml streptomycin, 0.5 g/ml G418 (all above Invitrogen), and 10% fetal calf serum (Thermo), under the conditions of 37° C., 5% CO2. After removal of the medium, 30 μL of assay buffer 1 (0.1% bovine serum albumin (Wako Pure Chemical Industries, Ltd.), 1.25 mM probenecid, 10% B2-Quencher, 2.5 μg/mL Fluo-4AM, 10 mM HEPES (DOJINDO)) was added, and the cells were incubated for 60 min under the conditions of 37° C., 5% CO2. A test compound was dissolved in dimethyl sulfoxide to 10 mM, and then diluted with assay buffer 2 (20 mM HEPES, Hanks' balanced salt solution (Invitrogen), 0.1% bovine serum albumin). For the reaction, a test compound solution (10 μL) was added using Fluorescent Imaging Plate Reader TETRA (FLIPR TETRA; manufactured by Molecular Devices), a fluorescence value (excitation wavelength 488 nm, measurement wavelength 570 nm) of each well was measured every one second for 1 min, and the agonist activity was determined using the area of the fluorescence value as an indicator of intracellular Ca2+ concentration. The agonist activity of the test compound was calculated assuming that the fluorescence value of the well added with only the dilution buffer was 0% and the fluorescence value of the well added with 10 nM human orexin B (PEPTIDE INSTITUTE, INC.) buffer was 100%. The agonist activity values EC50 and Emax of each compound are shown below. As used herein, Emax indicates the value at 30 uM concentration when orexin B is converted to a full agonist (maximum value of agonist activity: 100%). As is clear from the results, the compound of the present invention was shown to have an agonist activity on hOX2R.
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 366.53, ALogP 2.4, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccc(Br)cc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: GRSPBKCSWYYVIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.42, ALogP 4.56, HBA 7, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCN1CCN(C)CC1
InChIKey: KOICWNHLNPKCLH-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 527.71, ALogP 2.53, HBA 8, HBD 1, PSA 78.34, QED 0.45
Compound (SMILES): N#Cc1cccc(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)c1
InChIKey: OJUWWGHSEBTYGS-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0K8
Assay: Inhibition of mouse vanin-1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 342.36, ALogP 2.47, HBA 7, HBD 1, PSA 104.45, QED 0.71
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: RORVYWLXKBFQKG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.17, HBA 7, HBD 2, PSA 90.88, QED 0.46
Compound (SMILES): O=C(Nc1cccc(F)c1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
InChIKey: UZLWAHKMJSQPJM-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 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 405.86, ALogP 4.62, HBA 5, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCCC3(C)C)nc2N2CCC3(CC2)CC3)c1
InChIKey: FIVKBQACHFQTHB-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 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 539.75, ALogP 5.17, HBA 6, HBD 2, PSA 94.64, QED 0.53
Compound (SMILES): COc1ccc(/C=C/c2ccccc2NC(=O)c2ccncc2)cc1
InChIKey: RRCWGLNRGAASAY-RMKNXTFCSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 330.39, ALogP 4.51, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: KRMDQIOMACWOQZ-NSHDSACASA-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 30 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 407.42, ALogP 4.33, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): C[C@@H](c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1)N1CCC2(CC2)C1
InChIKey: STUHYMMTLPOSBK-IBGZPJMESA-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 513.65, ALogP 3.79, HBA 8, HBD 1, PSA 98.06, QED 0.49
Compound (SMILES): CN(C(=O)[C@H]1C[C@]2(COC(=O)N2)C1)[C@H]1C[C@@H](c2ccc(C3(C)CC3)cc2)C1
InChIKey: ZOZHZTZJAJLWIV-GEZKHSGTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HeLa cells using [glycerol-1, 3-3H]-oleoyl glycerol as substrate incubated for 1 hr
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 368.48, ALogP 3.33, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cc(Cl)cc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: CMKSQGJBQBCKGX-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 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 516.05, ALogP 3.18, HBA 9, HBD 3, PSA 115.74, QED 0.51
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC(CO)C3)ccn2)c1
InChIKey: TXFBLINGNRXVKH-TZHYSIJRSA-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 448.53, ALogP 2.26, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): Cn1cc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4OCC(F)F)nc23)cn1
InChIKey: GSCBTVAYMDWDTL-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wildtype TRKA (unknown origin) preincubated for 30 mins followed by biotinylated TK-peptide substrate addition and measured after 40 mins by FRET-based Z-lyte kinase assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 442.45, ALogP 4.25, HBA 7, HBD 0, PSA 60.48, QED 0.45
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(F)ccc2n1
InChIKey: JVYCSKVJBUWZJA-SECBINFHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Activation of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: EC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.35, ALogP 4.85, HBA 4, HBD 2, PSA 63.83, QED 0.52
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1F
InChIKey: AOPGJKRXCQYMHQ-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 547.7, ALogP 4.11, HBA 7, HBD 4, PSA 123.66, QED 0.39
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1cc(Cl)cc(Cl)c1
InChIKey: PMBXKIWJJWYXHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 375.65, ALogP 5.22, HBA 4, HBD 1, PSA 75.59, QED 0.67
Compound (SMILES): c1cnc2c(c1)CN[C@@H](CN(CCCCN(C1COC1)C1COC1)[C@H]1CCCc3cccnc31)C2
InChIKey: FDURLHRGRRZNTA-KCWPFWIISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.65, ALogP 2.75, HBA 7, HBD 1, PSA 62.75, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(Cl)c3o2)N1
InChIKey: RIGRKXWRTJJICV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 537.36, ALogP 5.25, HBA 8, HBD 4, PSA 141.74, QED 0.27
Compound (SMILES): CON(C)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: YMTGYYNXZLMMIC-UHFFFAOYSA-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 preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 363.81, ALogP 2.29, HBA 4, HBD 2, PSA 90.56, QED 0.82
Compound (SMILES): CCCN(CCc1ccccc1)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: KGGVBLBBAPMDDH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 464.63, ALogP 5.12, HBA 4, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCCCCCC(=O)NCC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1
InChIKey: DWZVRGKZFFQUEF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 804.09, ALogP 8.43, HBA 8, HBD 3, PSA 140.01, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCc2cnnn2CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: RGLJUVLPLGISKE-YFVDCHTDSA-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 709.85, ALogP 0.07, HBA 10, HBD 6, PSA 230.74, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(N4CC(O)CC4(C)C)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: DAMNRAHQXNOBSV-VQCQRNETSA-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 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 520.68, ALogP 3.68, HBA 8, HBD 2, PSA 94.06, QED 0.62
Compound (SMILES): COc1ccc(-n2cnn(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)c2=O)cc1
InChIKey: URMVOKDLKXGQJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.46, ALogP 2.95, HBA 7, HBD 1, PSA 95.58, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(C)C/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UWROBACMIRCHNR-KXRJWDNWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1504.8
Compound (SMILES): c1ccc([C@H]2CN(c3cc(O[C@H]4C[C@@H](n5cccn5)C4)ncn3)CCO2)cc1
InChIKey: JXGFJBHPOCYADP-CEXWTWQISA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 377.45, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): CCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: OWZKUWWXZBPLCH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.51, ALogP 4.69, HBA 4, HBD 1, PSA 68.17, QED 0.55
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2ccc(Cl)cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: OQXBBBHIOQCAIA-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 500.37, ALogP 5.01, HBA 9, HBD 3, PSA 117.33, QED 0.36
Compound (SMILES): Cn1ncc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)n1
InChIKey: OBEWYQFRLHZTQQ-HDJSIYSDSA-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 439.44, ALogP 4.19, HBA 4, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccc(F)cc2)n1
InChIKey: PGDUYBLLFILHKU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 304.33, ALogP 3.86, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ICNSIMHFGRLXKD-HIFIKRPYSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 673.53, ALogP 4.1, HBA 6, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): COC(=O)c1n[nH]c2ccc(NCc3cccc(-c4nc(N(C)C)no4)c3O)cc12
InChIKey: CMLVERXJEHLKIL-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.42, ALogP 2.78, HBA 9, HBD 3, PSA 129.4, QED 0.41
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(C6CCC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: QVHXLNAZYHKCRM-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 581.64, ALogP 4.51, HBA 7, HBD 0, PSA 72.72, QED 0.41
Compound (SMILES): CCOc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIKey: CXJANTOMLUUBBK-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 288.33, ALogP 1.97, HBA 6, HBD 1, PSA 72.28, QED 0.79
Compound (SMILES): CC(Cn1[nH]cnc1=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: PGSCVTAVFVUHFK-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.35, ALogP 3.04, HBA 5, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: KHHJNWWJDYSSRK-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 226.21, ALogP -0.53, HBA 4, HBD 2, PSA 106.33, QED 0.63
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@H](c6ccccc6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NSWZAFJNFWJXFA-DEOSSOPVSA-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 587.65, ALogP 5.49, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): O=C(CCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: KSCVORGOVUHISU-ZHZULCJRSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 544.52, ALogP 3.15, HBA 6, HBD 4, PSA 137.98, QED 0.25
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIKey: GDJNDCTYZJDIFO-JTQLQIEISA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Cc1c(Br)cc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
InChIKey: KLYXBLDJCZSBIR-HPEYOZPNSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 699.51, ALogP 5.57, HBA 6, HBD 4, PSA 137.98, QED 0.16
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)cc(-c2c(OP(=O)(O)O)cc(OP(=O)(O)O)cc2OP(=O)(O)O)c1
InChIKey: ZCSNVIKBMFGCLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of 2-FAM-InsP5 binding to human SHIP2 catalytic domain (419 to 832 residues) assessed as change in polarization by fluorescence polarization based displacement assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 634.1, ALogP 0.71, HBA 10, HBD 10, PSA 333.8, QED 0.15
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(OC(F)(F)F)c2)n1
InChIKey: FUQIHAWVDXCEMK-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 566.56, ALogP 4.05, HBA 9, HBD 2, PSA 145.29, QED 0.37
Compound (SMILES): CC(=O)N1Cc2cnn3ccc(nc23)N(C)Cc2cc(F)ccc2O[C@@H](C)C1
InChIKey: YWMWZKGIQDUXIF-ZDUSSCGKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 383.43, ALogP 2.63, HBA 6, HBD 0, PSA 62.97, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C3CCCCC3)ncnc12
InChIKey: RVKOQZOEZSEGLT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 297.43, ALogP 4.9, HBA 4, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): COCCCS(=O)(=O)c1cc(C)c(-c2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C)c1
InChIKey: PHYBFLAZLZLAGT-NFQMXDRXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: IPOne assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 568.66, ALogP 5.94, HBA 6, HBD 1, PSA 99.13, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccccc3OC(F)(F)F)CC2)o1
InChIKey: LNUADNZCJAWAQE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.5, ALogP 3.06, HBA 10, HBD 1, PSA 115.54, QED 0.41
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)C1=C(C)NC(Nc2nc3ccc(F)cc3o2)=NC1c1ccccc1Cl
InChIKey: USCUWYVBZFCGQW-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 549.95, ALogP 5.35, HBA 8, HBD 4, PSA 138.08, QED 0.25
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(F)(CO)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: PRFYMACNWHHZNK-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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 535.64, ALogP 2.34, HBA 8, HBD 4, PSA 144.75, QED 0.4
Compound (SMILES): CC1(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)CCNC1=O
InChIKey: NSXDPNXCAPXYNA-UHFFFAOYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.42, ALogP 3.58, HBA 2, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6scnc6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: KVNJEGUBZLNFRH-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.59, ALogP 3.44, HBA 6, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OCc3cc(-n4cc(Cl)c5c(N)ncnc54)cnc3NC)cc2n1
InChIKey: LZWLEZITFFOZGZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 460.93, ALogP 4.26, HBA 9, HBD 3, PSA 115.8, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCOCC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: PCCOKUSKPMMOKC-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 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 527.69, ALogP 3.63, HBA 7, HBD 2, PSA 103.87, QED 0.59
Compound (SMILES): CN1CCC(N(CC(=O)O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: SZQYBGGKUBNKSZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.55, ALogP 3.18, HBA 9, HBD 3, PSA 119.64, QED 0.33
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@@H]3CCOC[C@H]3O)nc2N2CCC3(CC2)CC3)c1
InChIKey: JWZJSIGIKWDOPQ-DHIUTWEWSA-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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 557.72, ALogP 3.35, HBA 8, HBD 4, PSA 132.89, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C(F)(F)F)C2)n1
InChIKey: XOXIHUWUMQZZOX-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 568.62, ALogP 3.15, HBA 8, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
InChIKey: KQNVVAOOORLQLA-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 691.88, ALogP 5.46, HBA 10, HBD 4, PSA 126.81, QED 0.14
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cncc(C(F)(F)F)n2)c1
InChIKey: VGHJSJMMOWNIOA-JTQLQIEISA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: WPHJGSMNRMHHKG-ZFWWWQNUSA-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 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 469.94, ALogP 4.13, HBA 5, HBD 1, PSA 75.44, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc4c3CNC4)cc2C1
InChIKey: ZPQCAKKOQHOQQY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.54, ALogP 3.13, HBA 7, HBD 2, PSA 108.56, QED 0.46
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ONFDWLQROYYDPM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.56, ALogP 4.17, HBA 9, HBD 2, PSA 112.36, QED 0.37
Compound (SMILES): CC1(C)CN(C(=O)CCc2ccccc2)CCC1(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: DWEMKWIPZIEFCS-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 463.55, ALogP 3.67, HBA 5, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): COc1cccc(Nc2ncnc3ccc(NC(=O)CCl)cc23)c1
InChIKey: DUCFIGVCALQJJI-UHFFFAOYSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P49915
Assay: Inhibition of recombinant human GMPS
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 342.79, ALogP 3.56, HBA 5, HBD 2, PSA 76.14, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIKey: XSFYSWGPLALYPY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.43, ALogP 3.47, HBA 5, HBD 1, PSA 91.61, QED 0.66
Compound (SMILES): O=C(NCC1CCCN1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: AUAJLPWZXMONNS-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.43, ALogP 2.48, HBA 5, HBD 2, PSA 75.5, QED 0.54
Compound (SMILES): CNC[C@H](c1cccc(Cl)c1)N1Cc2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C1=O
InChIKey: XXKUJOYSMJRULC-HXUWFJFHSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 476.97, ALogP 4.13, HBA 8, HBD 2, PSA 92.9, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2ccc(C(=O)N[C@H]3CN[C@@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)cc2)cn1
InChIKey: QGDWDHOQOMHQSO-NFBKMPQASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 588.03, ALogP 5.5, HBA 5, HBD 4, PSA 112.22, QED 0.3
Compound (SMILES): c1cc(-c2cn(Cc3cc4[nH]c(CNCC5CCC5)cc4cn3)nn2)c2cn[nH]c2c1
InChIKey: NOJKSLASMOSAOD-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 412.5, ALogP 3.64, HBA 6, HBD 3, PSA 100.1, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCc2cnnn2C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: NCSVIVCOQZDESE-ZKEZPVKKSA-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 603.73, ALogP -1.25, HBA 9, HBD 5, PSA 210.51, QED 0.25
Compound (SMILES): CCOc1cc2ncnc(NCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F
InChIKey: BDVRFFAXYBXOLT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.47, ALogP 5.42, HBA 5, HBD 3, PSA 88.17, QED 0.36
Compound (SMILES): O=C(NCC(O)C(F)F)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: NFPGEUNYKVOJLX-UHFFFAOYSA-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 452.42, ALogP 4.56, HBA 2, HBD 3, PSA 65.12, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4ccc(Cl)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: MSTFIXVIFCWJSW-SMJDGYGBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 3657.69
Compound (SMILES): O=C(c1ccccc1)C1CN(C(=O)N2N=CC[C@H]2c2cc(F)cc(F)c2)C1
InChIKey: JRKCFFOSNYLRSM-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant N-terminal GST-tagged human RIPK1 (1 to 327 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 40 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 369.37, ALogP 3.63, HBA 3, HBD 0, PSA 52.98, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccoc1
InChIKey: UTSMDVBQXYDAIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 338.37, ALogP 5.02, HBA 5, HBD 1, PSA 74.74, QED 0.57
Compound (SMILES): Cn1c(NCc2ccccc2F)c(C#N)c2c(N)ncnc21
InChIKey: BJAJDULYKUREBF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 296.31, ALogP 2.17, HBA 6, HBD 2, PSA 92.55, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccccc1F
InChIKey: KKNIZGHFBGOOFQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 443.4, ALogP 4.47, HBA 3, HBD 2, PSA 66.89, QED 0.45
Compound (SMILES): Cc1sc2ncnc(Oc3ccccc3C(F)(F)F)c2c1C
InChIKey: TZVRJPLSUCEJHV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.33, ALogP 5.12, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)C(C)(C)C(F)(F)F)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: OFUKWDDJEQHFLG-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 569.65, ALogP 4.41, HBA 8, HBD 3, PSA 124.52, QED 0.43
Compound (SMILES): CCCN1CCN(C2(CN(C(=O)CC)c3cccc(C(F)(F)F)n3)CCOCC2)CC1
InChIKey: NWJSAJQGUZTVMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.53, ALogP 3.42, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CC1=C(C(=O)NCc2ccc(F)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GQAAGYHJGRVNBI-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 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 489.94, ALogP 5.32, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CCC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: PGTQJNPDOLZPKQ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 573.71, ALogP 5.55, HBA 6, HBD 2, PSA 94.64, QED 0.45