lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1cccc(-c2ccc(NC(=O)/C=C/CN(C)C)c(F)c2)c1
InChIKey: XTFHGMCOJLLLQQ-RMKNXTFCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Biochemical Assay: The ability of compounds to inhibit CDK7 kinase activity was tested in a TR-FRET assay using 5 nM of CDK7/CycH/MNAT1 obtained from Invitrogen, USA. Test compounds were pre-incubated with the kinase at room temperature for 60 min. After the incubation, substrate mix [100 nM Ultra-light MBP (Perkin Elmer, USA) and 1 mM ATP (Sigma)] was added. The above reaction was stopped by the addition of 40 mM EDTA after 60 minutes of kinase reaction. 1 nM Eu-labelled antiphospho-MBP antibody [Perkin Elmer, USA] was added, mixed well and the fluorescence emission at 615 nm and 665 nm [excitation at 340 nm] was measured. The final DMSO concentration in the assay was 1%. For IC50 determination, appropriate concentrations were made by ⅓rd serial dilutions of 10 mM DMSO stock solution of test compound. All the fluorescence measurements were made in a Victor 3 Multilabel Counter [Perkin Elmer, USA]. The IC50 was determined by fitting the dose response data to sigmoidal curve fitting equation using GraphPad Prism software V5. To identify compounds that inhibit CDK7 irreversibly, time depended inhibition studies were carried by pre-incubating compound with the enzyme at three time points (20, 60 and 180 min) and carrying out assay as described above.
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 489.6, ALogP 5.28, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BRCMLIBRYAUSQV-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 648.91, ALogP 3.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc3c(cc2-c2ccc(C#N)cc2)c(C(=O)N2CCC(N)CC2)cn3C(C)C)cc1
InChIKey: JDWFLFCEFPYHCY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.62, ALogP 6.3, HBA 4, HBD 1, PSA 75.05, QED 0.38
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
InChIKey: KRLKMNVGYCKTTM-QHCPKHFHSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 512.61, ALogP 2.7, HBA 6, HBD 2, PSA 111.87, QED 0.53
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(-c2ccc3ccccc3c2)cc1.[I-]
InChIKey: TUHTWLKMYPIHKO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from alpha3beta4 nAChR (unknown origin) expressed in SH-EP1 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 348.51, ALogP 5.76, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): CN(CCOCCN1c2ccccc2Sc2ccccc21)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: YHPOZYSNXJXRBZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 525.12, ALogP 4.92, HBA 6, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): COc1ccc(C2=C(c3cn(CCCn4ccnc4)c4cc(C)ccc34)C(=O)NC2=O)cc1
InChIKey: RTGIXMKCDNJZBK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.5, ALogP 3.81, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): O=C1CC(c2nc(-c3ccc(Cl)cc3)no2)CCCN1c1ccc(F)cc1
InChIKey: MDCJRHLGWLZWIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.83, ALogP 4.83, HBA 4, HBD 0, PSA 59.23, QED 0.65
Compound (SMILES): Cn1cc(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)cn1
InChIKey: MMCWBOUOXSCOKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 346.39, ALogP 2.06, HBA 6, HBD 1, PSA 91.62, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(CN4CCCCC4)cc3)c2c1
InChIKey: ILXLHLAHPGXELA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.53, ALogP 5.45, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc3ncsc3c2)cc1
InChIKey: LDAHBBYQOPHNSP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 6657 nM (pChEMBL 5.179999828338623)
Descriptors: MW 321.4, ALogP 4.54, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): CC(=O)N1CC(C)(C)c2ccccc21
InChIKey: PYWPWPPRAYOLIB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 189.26, ALogP 2.33, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CCN1CCC[C@H](Nc2nnc(-c3ccc4c(c3O)CCO4)n(C)c2=O)C1
InChIKey: DBNGFAQXMHOEHT-LBPRGKRZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human Whole blood cell assessed as reduction in IL-1beta production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.44, ALogP 1.38, HBA 8, HBD 2, PSA 92.51, QED 0.84
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccn(CCCCC)n2)cc1
InChIKey: OFQUDJGAKDKWLJ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 mediating gene expression in human MCF7 cells incubated overnight by luciferase reporter assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 283.38, ALogP 3.86, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: FZHPTHJRGGLHBL-QUOGVQPDSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 904.13, ALogP 3.53, HBA 12, HBD 5, PSA 215.5, QED 0.1
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCCC(=O)OCc1no[n+]([O-])c1C
InChIKey: OURHKSKACKUSEE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 539.61, ALogP 3.09, HBA 10, HBD 1, PSA 137.49, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccc(O)cc3c21
InChIKey: VEUNRDYSHKACQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.33, ALogP 3.54, HBA 3, HBD 4, PSA 97.98, QED 0.32
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ccccc2Cl)n1
InChIKey: NMDMNIGYJRCKHH-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.77, ALogP 3.19, HBA 4, HBD 0, PSA 56.26, QED 0.87
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2ccc3nc(C)ccc3c2)c(C(F)(F)F)c1
InChIKey: ZKONSLCKRCWQMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.37, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.63
Compound (SMILES): CC(=O)N1c2ccccc2C2CCCC(=O)C21
InChIKey: WNUNAHQKDMBSDA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to GST fused CBP bromodomain (1082 to 1197 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant by fluorescence spectroscopy
Measurement: Kd = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 229.28, ALogP 2.26, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): O=C(CN1CCn2c(cc3sccc32)C1=O)NC1CCOCC1
InChIKey: TXPOKXGYLAQWDI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 1.45, HBA 5, HBD 1, PSA 63.57, QED 0.92
Compound (SMILES): O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(Cl)c3)cc12
InChIKey: DEMIHGMYUZPAGA-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 378.81, ALogP 6.03, HBA 3, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): O=S(=O)(c1cc(F)cc(F)c1)N1CCOC2(CCN(C3CCOCC3)C2)C1
InChIKey: XGEZCEYJBTWWPV-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 402.46, ALogP 1.61, HBA 5, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): CN(CCN)C(=O)c1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: DQIQXJRXXKAMMF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.47, ALogP 1.68, HBA 5, HBD 2, PSA 105.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(C(CCCc2c[nH]cn2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FAGOGDMDDNXKMQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.38, ALogP 4.38, HBA 5, HBD 1, PSA 114.96, QED 0.47
Compound (SMILES): O=C(CCCNC(=O)C(Cl)Cl)Nc1ccccc1[As]1SCCCS1
InChIKey: KBUAPDKXTCAEQI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins in presence of ATP by kinase glo luminescent kinase assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 469.29
Compound (SMILES): C#CCN(C)C[C@@H](O)COc1cc(N)c(Cl)cc1Cl
InChIKey: WMVXBGJENZVHPX-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 303.19, ALogP 1.88, HBA 4, HBD 2, PSA 58.72, QED 0.62
Compound (SMILES): CCCCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2cc(Br)ccc21
InChIKey: LFLKJXGYIMQYEW-ZCXUNETKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in caspase 1 level
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.43, ALogP 5.35, HBA 5, HBD 0, PSA 53.76, QED 0.31
Compound (SMILES): CC(C)Cc1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: LLEUSGWCBPHXJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.49, ALogP 3.71, HBA 6, HBD 1, PSA 69.2, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: DYOUYPOJLPRXSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Induction of ubiquitin proteasomal system dependent BLK degradation in human Ramos cells measured after 12 hrs by Western blot analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 530.59, ALogP 6.41, HBA 7, HBD 4, PSA 131.26, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)ccc3o2)cc1
InChIKey: PLTCLAPMBOUTSI-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 566.68, ALogP 4.2, HBA 7, HBD 3, PSA 129.31, QED 0.23
Compound (SMILES): Nc1ccn(S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c(=O)n1
InChIKey: MBJWTDRCYZYMDO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 28630 nM (pChEMBL 4.539999961853027)
Descriptors: MW 417.4, ALogP -1.18, HBA 9, HBD 2, PSA 161.53, QED 0.59
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cc2)C[C@@H]1F
InChIKey: DPNRBPUOHMVAFV-RBUKOAKNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 221.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.47, ALogP 2.82, HBA 5, HBD 3, PSA 96.84, QED 0.61
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1
InChIKey: FEAFLXHCENKXOH-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.76, ALogP 3.5, HBA 3, HBD 0, PSA 45.81, QED 0.81
Compound (SMILES): O=c1[nH]c(-c2cccc(Cl)c2)nc2cc(O)c(O)c(O)c12
InChIKey: FQIGTICRZNMJSG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.69, ALogP 2.36, HBA 5, HBD 4, PSA 106.44, QED 0.52
Compound (SMILES): CN1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3=O
InChIKey: RNXFHBLKGAWWBL-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 313.31, ALogP 0.03, HBA 5, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YDTHCIZMSQZYMR-AYWSEEJGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.4, ALogP 1.63, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: BZLYAEMRJBJDOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): N#Cc1ccc(N(CCCOc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: MUBJMVQWAYMAJH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.45, ALogP 1.47, HBA 9, HBD 1, PSA 136.36, QED 0.52
Compound (SMILES): COC(CNC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: NSDQDNNJFIKBKR-SXGWCWSVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): Cl.O=Cc1c[nH]c2c(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12
InChIKey: TWCYNENTTCYLOX-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 513.59, ALogP 3.05, HBA 6, HBD 4, PSA 114.89, QED 0.39
Compound (SMILES): Cc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: HGTYDECGVDYGCR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 333.35, ALogP 1.58, HBA 6, HBD 1, PSA 80.77, QED 0.62
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(S(=O)(=O)c2ccc(C)cc2)nn1
InChIKey: IPHVIMIHRYNYTD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to human recombinant NLRP3 inflammasome
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 405.91, ALogP 3.91, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): CC1(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CCNC1=O
InChIKey: LXQXBEIFOYAXOP-WDZFZDKYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.4, ALogP 0.99, HBA 6, HBD 3, PSA 95.48, QED 0.71
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1cnn(C)c1)=C2c1ccc(O)cc1
InChIKey: IKEBYIPCJXMDRR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 451.55, ALogP 3.43, HBA 6, HBD 1, PSA 84.66, QED 0.62
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cccs1
InChIKey: PUKRTSOVAYQRPV-ZROIWOOFSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 312.35, ALogP 3.25, HBA 4, HBD 1, PSA 69.97, QED 0.88
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(Br)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: ABALHWIFMABNIM-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.27, ALogP 4.88, HBA 2, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): O=C1COc2cc(OC[C@@H](O)CNCC3COc4ccccc4O3)ccc21
InChIKey: ZNOCJBHUGVTCEE-CFMCSPIPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.39, ALogP 1.43, HBA 7, HBD 2, PSA 86.25, QED 0.76
Compound (SMILES): C[C@@]1(O)CCCc2oc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc21
InChIKey: GDQWYXUBFUYDFX-JOCHJYFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse BMDM assessed as reduction in IL-1beta production preincubated for 3 hrs followed by ATP measured after 45 mins by ELISA assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.53, ALogP 3.31, HBA 5, HBD 3, PSA 108.64, QED 0.69
Compound (SMILES): CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(-c2nccs2)cc1
InChIKey: RXSHMNKIJYRTDR-FBTAHYLKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged wild type human CRBN assessed as inhibition constant by TR-FRET assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1084.17
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1ccc(F)cc1
InChIKey: VFWLIXHERZWZAJ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 393.42, ALogP 3.62, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): Brc1ccccc1COc1ccc(CNCc2ccccc2)cc1
InChIKey: FYDOHRNEHDFUQW-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 382.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4CCN4CCOCC4)c3)ccc2[nH]1
InChIKey: MVKGWIMIIHYNGU-IBGZPJMESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 487.61, ALogP 3.48, HBA 7, HBD 2, PSA 91.31, QED 0.41
Compound (SMILES): COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCc2ccccc2)c1
InChIKey: BOSNKHFAOWELSW-UHFFFAOYSA-N
Target: Myoferlin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZM1
Assay: Binding affinity to human MYOF C2D by SPR method
Measurement: Kd = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 460.6, ALogP 5.23, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cccc2[nH]ncc12
InChIKey: SIMFJEDRDVBEGX-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 416.53, ALogP 3.81, HBA 5, HBD 3, PSA 87.11, QED 0.43
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccc(N3CCCNC3=O)cc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: ROWSPNRRBJYDCU-IRJNKLFQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of cell surface anchored CD73 (unknown origin) expressed in human SK-MEL-28 cells incubated for 30 mins by malachite green assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 615.99, ALogP -0.23, HBA 12, HBD 6, PSA 235.48, QED 0.1
Compound (SMILES): O=c1cc(-c2ccncc2)oc2c1cc(-c1ccco1)c1ccccc12
InChIKey: YYRINQRAIIGEQV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Binding affinity at human wildtype CFTR assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.35, ALogP 5.27, HBA 4, HBD 0, PSA 56.24, QED 0.41
Compound (SMILES): CN1C2CCCC1C(c1cncc(-c3cccc([18F])n3)c1)C2
InChIKey: HOMROBGEZCMEMF-AWDFDDCISA-N
Target: Neuronal acetylcholine receptor; alpha6/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15825
Assay: Binding affinity to nACh alpha6beta2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 297.38, ALogP 3.62, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6ccc(S(=O)(=O)N7CCNCC7)cc6)c5)cc24)CCCCC3)C1
InChIKey: YRUHOLQEDNSTMY-UQIIZPHYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 597.79, ALogP 4.44, HBA 8, HBD 3, PSA 116.48, QED 0.28
Compound (SMILES): CN(CC/C=C/c1ccccc1-c1ccccc1)C(CO)C(=O)NCc1ccccc1Cl
InChIKey: BPINBUVFRVILJC-NTEUORMPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 448.99, ALogP 5.02, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cc3C)c3c[nH]c4ncnc2c34)CC1
InChIKey: WLAGVRZNYGDYRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 493.57, ALogP 4.83, HBA 7, HBD 2, PSA 98.74, QED 0.39
Compound (SMILES): CCOC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CXKLZHJWCRWNCM-MKZKMFSTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 609.77, ALogP 3.12, HBA 6, HBD 4, PSA 149.7, QED 0.23
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nnsc2NC(=O)c2cccc(Cl)c2)c1
InChIKey: POTIJIWTSUNRMT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 386.86, ALogP 4.31, HBA 5, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)c4)c3c2)c1
InChIKey: CQQYGFBNVGPFNC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.54, ALogP 6.5, HBA 5, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCCN(C(C)C)C(C)C)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: GLKRXLPBTCDAOJ-MHZLTWQESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.78, ALogP 5.71, HBA 8, HBD 0, PSA 90.52, QED 0.22
Compound (SMILES): c1ccc(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IUGIEXNRTSYNRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.42, ALogP 3.8, HBA 6, HBD 2, PSA 62.31, QED 0.73
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)nc12
InChIKey: BDZJCURBFSRLAZ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 338.8, ALogP 3.53, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CN(C[C@H]1O[C@@H](n2cc(C#Cc3cnc4ccccc4c3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: GXLHLSYBNJKQFT-CTDWIVFPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 694.52, ALogP 2.57, HBA 12, HBD 3, PSA 199.83, QED 0.13
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1N1C(=O)c2ccc(C(=O)NCCO)cc2C1=O
InChIKey: YREIITBTKATVEJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 744.9 nM (pChEMBL 6.130000114440918)
Descriptors: MW 458.47, ALogP 2.96, HBA 6, HBD 2, PSA 105.17, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OCCC)c3)nn2)s1
InChIKey: BQDLFKVMFJPWSX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.66, ALogP 4.99, HBA 8, HBD 2, PSA 118.99, QED 0.28
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3ncc([N+](=O)[O-])c(-c4cn(C)c5ccccc45)n3)ccc21
InChIKey: XYJMELIYHXIMKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.52, ALogP 4.8, HBA 8, HBD 1, PSA 94.05, QED 0.28
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: ZOIGCZMZRGVFGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 560.68, ALogP 4.3, HBA 10, HBD 2, PSA 127.04, QED 0.26
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccc3ccccc23)n1
InChIKey: KAPCSNLLGOAVHG-HXUWFJFHSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 421.57, ALogP 5.02, HBA 5, HBD 1, PSA 54.46, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3)nc2N)cc1
InChIKey: JWXPMSACJNNGDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.47, ALogP 2.61, HBA 7, HBD 4, PSA 140.95, QED 0.35
Compound (SMILES): Cn1nnc(C(c2ccccc2F)N2CCN(c3cccc(Cl)c3)CC2)n1
InChIKey: SWCMJEFAIFFISH-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 > 48800 nM (pChEMBL 4.311999797821045)
Descriptors: MW 386.86, ALogP 2.91, HBA 6, HBD 0, PSA 50.08, QED 0.69
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)cc3c2OCCN3)s1
InChIKey: CPBVTWZPNNZZRQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.88, ALogP 3.63, HBA 8, HBD 2, PSA 98.26, QED 0.67
Compound (SMILES): c1ccc2c(c1)ncc1c2nc2ccccn21
InChIKey: YVEMABWUVWDDOX-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.25, ALogP 3.04, HBA 3, HBD 0, PSA 30.19, QED 0.45
Compound (SMILES): CSc1ccc(C(N)=O)cc1-c1cccs1
InChIKey: HCWARRMZJNPRRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 249.36, ALogP 3.24, HBA 3, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): C[C@@H]1NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H](C)OP(=O)(O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)CNC3=O
InChIKey: DPTMXMUWIUTSTO-FUBVYMCLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length human Pin1 expressed in Escherichia coli assessed as dissociation constant by fluorescence anisotropy binding assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 2230.43
Compound (SMILES): CCOC(=O)c1sc(C(=O)NCCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: GPDVSNCDBFWDPE-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.49, ALogP 2.15, HBA 9, HBD 2, PSA 136.31, QED 0.4
Compound (SMILES): COC1CC(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)C1
InChIKey: XVRZQXJBYDKQGU-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.4, ALogP 2.12, HBA 5, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(OCc3cccc(C#N)c3)cc2C1=O
InChIKey: VXKQRXNQVXJMIB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 5.91, HBA 4, HBD 0, PSA 70.4, QED 0.36
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)(F)F)cc(N)n2)c1.Cl.Cl
InChIKey: GXUFQLABFOHTGD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.37, ALogP 3.85, HBA 3, HBD 1, PSA 42.15, QED 0.78
Compound (SMILES): Cc1ccc([C@@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: CQKFXYUMOBQSLF-UQDUAXSHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCC(C)CC1.[Na+]
InChIKey: WOUFMEKCCDLWAK-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.48, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCc2cc3ccccc3[nH]2)cc1OC
InChIKey: LDKTWFOMWYWZGU-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate by Ellman's method
Measurement: IC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 350.42, ALogP 3.56, HBA 3, HBD 2, PSA 63.35, QED 0.64
Compound (SMILES): c1ccc(-n2c(Sc3ncnc4c3sc3ncccc34)nnc2-c2ccncc2)cc1
InChIKey: TYPOACPZKLPTME-UHFFFAOYSA-N
Target: Toll-like receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O60602
Assay: Antagonist activity at TLR5 (unknown origin)
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 439.53, ALogP 5.03, HBA 9, HBD 0, PSA 82.27, QED 0.36
Compound (SMILES): Cc1ccc(CCCCC(c2ccc(F)cc2)c2c[nH]cn2)cc1
InChIKey: OCNPWLBUNGTGFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 8491.8 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.43, ALogP 5.4, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): Cc1cc(NCCOCCOCCOCCOCCOCCN)ccc1C(=O)Nc1nc(C)c(C)s1
InChIKey: SGMCCVJYWUQKAO-UHFFFAOYSA-N
Target: DNA damage-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16531
Assay: Binding affinity to N-terminal His6-tagged human DDB1 expressed in baculovirus infected Hi-5 insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.68, ALogP 2.77, HBA 10, HBD 3, PSA 126.19, QED 0.22
Compound (SMILES): CCOC(=O)C1=Nc2c(/N=N/c3ccc(O)cc3)c(N)nn2C1=O
InChIKey: REZUEMXVPUZAMZ-ISLYRVAYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 79320 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.29, ALogP 1.88, HBA 10, HBD 2, PSA 144.52, QED 0.65
Compound (SMILES): Fc1ccc(CCC(Cc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: QHJCFHQSUYYMAR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1300.17 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.36, ALogP 4.65, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: FKCBQGQSYBXMST-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/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 535.64, ALogP 5.62, HBA 6, HBD 2, PSA 92.61, QED 0.22
Compound (SMILES): CC(Sc1nnc(C(C)C)[nH]1)C(=O)c1ccccc1
InChIKey: GNHCQHYRCOCIKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 275.38, ALogP 3.29, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CN1C(=S)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(C#CC3CC3)cc21
InChIKey: IVRKUSQMVSXSKK-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.56, ALogP 3.11, HBA 5, HBD 2, PSA 83.14, QED 0.46
Compound (SMILES): Fc1ccc(CC2CCN(C/C=C/c3ccc4[nH]ncc4c3)CC2)cc1
InChIKey: XDDGXTWISDYJAZ-OWOJBTEDSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L-M(TK-) cell membrane coexpressing GluN1a assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.45, ALogP 4.67, HBA 2, HBD 1, PSA 31.92, QED 0.73