lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1
InChIKey: OPKQDXUVHBOUIK-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 396.53, ALogP 4.47, HBA 5, HBD 1, PSA 53.01, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC[C@H](C)c1ccccc1
InChIKey: IQHAIFKWYGPTRN-LBPRGKRZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.51, ALogP 2.38, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): C[C@](O)(Cn1cnc(Br)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: GXJPFOCPCNPJHS-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 417.19, ALogP 2.93, HBA 5, HBD 2, PSA 90.94, QED 0.8
Compound (SMILES): Cc1ccc(/C=C2\Oc3cc(OCc4cc(C)c(OC(C)(C)C(=O)O)c(C)c4)ccc3C2=O)cc1
InChIKey: YABIQYKRBIJZIP-QFEZKATASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4 fused PPARgamma LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.54, ALogP 6.05, HBA 5, HBD 1, PSA 82.06, QED 0.42
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)[nH]c23)C1
InChIKey: DIDJYPFYHDBXHU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 457.47, ALogP 3.31, HBA 5, HBD 2, PSA 105.72, QED 0.45
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3oc2=O)c1
InChIKey: LQWQODSFANGQBN-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 556.64, ALogP 6.29, HBA 6, HBD 3, PSA 125.71, QED 0.19
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: SNSHWVBULOTYEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N(C)CCN(C)C)n1
InChIKey: RSMFFJZPANDMJP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 508.59, ALogP 3.22, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QEUAUPZATYLEHM-BPXGVECKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 830.73, ALogP -0.47, HBA 7, HBD 12, PSA 299.08, QED 0.03
Compound (SMILES): O=C(O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: DDFHPFXSVBIAON-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 269.3, ALogP 2.54, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCc2cn(CCOc3ccc(Cn4c(-c5ccc(O)cc5)c(C)c5cc(O)ccc54)cc3)nn2)C(C)(C)C)cc1
InChIKey: UFNURRJEDMUSML-GMXZWJQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 999.2, ALogP 7.08, HBA 15, HBD 5, PSA 215.42, QED 0.05
Compound (SMILES): CC(C)C1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O
InChIKey: OXMNTQYJUROELB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID No 3) (Anaspec, custom 34891) by human TACE (R&D SYSTEMS INC., Cat #930-ADB).For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (25 mM Tris pH8.0, 2.5 μM ZnCl2, 0.01% CHAPS) containing TACE (0.05 ng/μL) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate 5FAM-LAQAVRSSSRK-5TAMRA (5 L, 5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 75 min at room temperature (Excitation 485 nm, Emission 530).
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 392.89, ALogP 2, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: PBCOVJOHEGKJME-OWJIYDKWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.63, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cnn2c1C
InChIKey: XQQVQQFTYJPMFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 437.87, ALogP 1.77, HBA 8, HBD 2, PSA 145.75, QED 0.58
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1
InChIKey: TWBUILDKPBEMOR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) by AlphalLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.23, ALogP 2.2, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(Cl)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: MPZAHLIJIKNRPR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 530.11, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: PXHNPUIIITVOQE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 20 uM of deoxycholic acid by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.14, ALogP 4.27, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): COc1cc2c(NCc3ccc([C@H]4CC[C@@H](C(=O)NO)CC4)cc3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: IBCHEQZFJVVVFL-HNRBIFIRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 612.77, ALogP 7.07, HBA 8, HBD 3, PSA 109.09, QED 0.09
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: BWTVRSYYDUQYGB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 507.58, ALogP 1.31, HBA 11, HBD 1, PSA 145.25, QED 0.39
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nnc4c3)c[nH]c2c1
InChIKey: RNHOBYCPLVAEIW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): O=C(CCCCCONC(=O)c1cc2ccccc2[nH]1)NO
InChIKey: ONBTZOITFPUQHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-fusion tagged/N-terminal Strep2 tagged HDAC8 (1 to 377 residues) expressed in insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 305.33, ALogP 1.9, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: BTYNBZGKZGRDNC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cn[nH]c1
InChIKey: KFJQIZUFOJXQSO-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.37, ALogP 3.54, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTDAHYOSPKCQEJ-BQPUMDETSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 660.87, ALogP 1.73, HBA 8, HBD 6, PSA 176.15, QED 0.1
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)CC[C@@]2(c3ccccc3)NC(=O)NC2=O)CC1
InChIKey: TYWOUTWIECTKOD-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In Vitro Assay: Inhibition of the proteases human MMP1 was determined at REACTION BIOLOGY (Reaction Biology Corp. 1 Great Valley Parkway, Suite 2 Malvern, Pa. 19355, USA) in fluorescent based biochemical assays. The protease activities were monitored as a time-course measurement of the increase in fluorescence signal from fluorescently-labeled peptide substrates, and initial linear portion of slope (signal/min) was analyzed.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.49, ALogP 2.16, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccc(Cl)cc1
InChIKey: DTBQGJWKGCHHGY-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 487.04, ALogP 5.64, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): COc1ncc(-c2cc(OCC3CCC3)cc3c2CNC3=O)cc1NS(C)(=O)=O
InChIKey: OKFDKZYZRKXVQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 2.55, HBA 6, HBD 2, PSA 106.62, QED 0.72
Compound (SMILES): CC(O)(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: MCVBNJJPKVQNHA-OZIPQWNZSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured immediately by immunofluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 553.06, ALogP 2.45, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2C1
InChIKey: IDCUKOHIELLPCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 440.48, ALogP 3.74, HBA 7, HBD 1, PSA 124.2, QED 0.48
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)ccnc3[nH]2)cn1
InChIKey: KHIWVHWOVLFXIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 474.5, ALogP 3.78, HBA 8, HBD 2, PSA 127.41, QED 0.4
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic acetylcholine M4 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIKey: OQKZCHBURWTIEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 514.55, ALogP 4.28, HBA 9, HBD 3, PSA 141.55, QED 0.18
Compound (SMILES): CCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JXVNVBAOGBNUED-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.45, ALogP 1.24, HBA 6, HBD 3, PSA 127.59, QED 0.58
Compound (SMILES): CN(C)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: CAPJNGZFHIACFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCCOc4cc(-c5scnc5C)ccc4CNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: RFYULPDZVNQRPF-BDSADFTDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1195.87
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: DCZQJUHUIQZOIB-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QYENXTYKACLCGO-BZSNNMDCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 403.48, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.51
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5cccnc45)n3)c2)CC1
InChIKey: CAQPJACOYCYQDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CCCN)CC3)c2[nH]c1=O
InChIKey: QZOBWRFYLHQNFG-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 397.52, ALogP 2.26, HBA 6, HBD 3, PSA 96.27, QED 0.69
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QBKPVUOATLEJDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 589.51, ALogP 4.12, HBA 6, HBD 2, PSA 127.57, QED 0.49
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: NRQBIXPRZQFYDO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 440.55, ALogP 4.91, HBA 6, HBD 2, PSA 86.2, QED 0.42
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1
InChIKey: QKAPFUYAAPPCDI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.4, ALogP 3.55, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(N4CCOCC4)c3c2)cnc1Cl)c1ccccc1
InChIKey: LXWMLQCBWUVOFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 481.97, ALogP 3.98, HBA 7, HBD 1, PSA 97.31, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C\COc3cccc2c3)cc1OC
InChIKey: YBURQPQNUVSQHI-GTKPNJOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIKey: BEXKSZVHHBDOBF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 3.46, HBA 8, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)C(F)(F)F
InChIKey: YJTHKEYGLMPNKT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 414.46, ALogP 2.88, HBA 4, HBD 4, PSA 118.42, QED 0.33
Compound (SMILES): Cc1c(NC(=O)Oc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: DUMTXAWBOUWTDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped- flow CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 346.36, ALogP 3, HBA 5, HBD 2, PSA 111.63, QED 0.76
Compound (SMILES): Fc1c(-c2cncc(C(F)F)c2)ccc2ncc3nnc(C4CCOCC4)n3c12
InChIKey: MARCOVIACRTERD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Br)cc2)cc1
InChIKey: GUMARMMVWUYAHQ-MFOYZWKCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 382.24, ALogP 1.86, HBA 4, HBD 2, PSA 101.62, QED 0.62
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=S)NC[C@H](C)c1ccccc1
InChIKey: VCBVQPPOGCHJKE-LBPRGKRZSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.58, ALogP 2.55, HBA 4, HBD 4, PSA 101.35, QED 0.25
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCNCC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: FSEJTXYPUWBYGR-SZMVWBNQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 385.56, ALogP 3.97, HBA 6, HBD 3, PSA 75, QED 0.7
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPTYEQVKIVHBRN-HVRNLMOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 765.92, ALogP 0.75, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(Cl)cc(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: FBOYGPXCZNJDGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in absence of HSA by ELISA
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 428.32, ALogP 4.82, HBA 4, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): CC(=O)NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZEJCAGXTFKSKNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of CYP2D6 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.8, ALogP 2.92, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNc3c4c(nc5ccccc35)CCCC4)cccc21
InChIKey: ZJGZDAGZMPYZKM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated human recombinant amyloid beta (1 to 42) self aggregation incubated up to 48 hrs under shaking condition and measured every 3 min by Thioflavin T based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 540.69, ALogP 5.39, HBA 7, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: CWGGAJOYHPQCLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.58, ALogP 2.97, HBA 8, HBD 3, PSA 98.31, QED 0.53
Compound (SMILES): CCC(C)(NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12)C(=O)O
InChIKey: ATBPUXQNMPYSAT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.81, ALogP 4.88, HBA 3, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FOYLSLPDWIFBSQ-WLYMSNLHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 930.17, ALogP 0.95, HBA 12, HBD 9, PSA 280.52, QED 0.04
Compound (SMILES): COc1cc2nc(-c3cc(C)oc3C)cc(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: ITJOEFMVQWOXCL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 532.6, ALogP 4.37, HBA 10, HBD 3, PSA 134.87, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Oc5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: OLGHHCBVTKMRAO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Mus musculus
UniProt: P06151
Assay: Inhibition of LDHA in wild type CD1 mouse primary hepatocyte assessed as inhibition of lactate production using pyruvate as substrate measured after 30 mins by LC-MS analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 733.74, ALogP 5.44, HBA 11, HBD 4, PSA 216.27, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=N)NCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)c2cnco2)C(N)=O)NC1=O
InChIKey: VFXVWVOWASHEBB-XKDOBVCESA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to ENL YEATS domain (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 813.91, ALogP -1.23, HBA 12, HBD 11, PSA 321.09, QED 0.11
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Cl)n2)cc1
InChIKey: CAHNFGYWMWNXMR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 31.54 nM (pChEMBL 7.5)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1cc2c(NCC3CCC(C(=O)NO)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: OQXGDFSYMGTLHG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 536.67, ALogP 5.4, HBA 8, HBD 3, PSA 109.09, QED 0.17
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C2c3ccccc3-c3ccccc32)cc1
InChIKey: PYZJPEWEPWYUCV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 440.59, ALogP 4.8, HBA 3, HBD 2, PSA 52.57, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): COc1ccccc1C1CC1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KUSJEHNHUDFZIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing Rluc8-tagged Galpahi1 assessed as Galphai1 dissociation preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 378.47, ALogP 3.7, HBA 4, HBD 2, PSA 63.35, QED 0.56
Compound (SMILES): CO[C@H]1CC[C@@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-XFHMXUHZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)CCl)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: DHXAFRBSJGTAFK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin)
Measurement: IC50 = 7601 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.03, ALogP 3.44, HBA 9, HBD 1, PSA 113.32, QED 0.39
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: MKUKBCVJQXCFKM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human partial length MCL1 (D172N to R329 residues) expressed in bacterial expression system by BCL2SCAN assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 518.03, ALogP 5.58, HBA 6, HBD 1, PSA 102.67, QED 0.29
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: LXRITECWUGVGTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 458.55, ALogP 1.96, HBA 11, HBD 3, PSA 132.54, QED 0.48
Compound (SMILES): O=C(O)c1cc2cc3cc(C(=O)O)c(=O)oc3c(Br)c2oc1=O
InChIKey: SRBKHPHEDINVQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in CHO-K1 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 12.72 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.09, ALogP 2.06, HBA 6, HBD 2, PSA 135.02, QED 0.51
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: PWZDMYVESVBPLA-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: UMKHMAZNAYZVDJ-OSMGYRLQSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of KDM3B (unknown origin) by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)ncn1
InChIKey: SIIQKZPELCBJKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.48, ALogP 5.25, HBA 5, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCc3cn(CCOc4ccc(Cn5c(-c6ccc(O)cc6)c(C)c6cc(O)ccc65)cc4)nn3)c2)cs1)C1CCCCC1
InChIKey: PCWWNMMGAIOQTB-AUERFDFKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 995.22, ALogP 8.37, HBA 15, HBD 4, PSA 195.19, QED 0.04
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
InChIKey: BPLPIBNWDLPUKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of tracer K5 binding to NanoLuc-fused TYRO3 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 610.35, ALogP 4.85, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)n1
InChIKey: GRBXPEMNWYLEBF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 20 uM of deoxycholic acid by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CN(C)C3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GVCDBKPGHJYKCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Inhibition of Mer in mouse BaF3 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 603.63, ALogP 3.37, HBA 10, HBD 1, PSA 114.59, QED 0.34
Compound (SMILES): CN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)C)cc3O2)cc1
InChIKey: RUTGPFSWZCDEEC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 414.41, ALogP 3.22, HBA 7, HBD 1, PSA 105.61, QED 0.82
Compound (SMILES): O=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NCZVCWOBWGTWOF-WYDIPWKSSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 893.14, ALogP 6.98, HBA 8, HBD 2, PSA 123.76, QED 0.16
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)F)c3)cc2)ncn1
InChIKey: BAIIHZVEJPNISD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.41, ALogP 4.99, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: IHRNFMHTWFASRH-GFMRDNFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.35, ALogP 4.44, HBA 5, HBD 2, PSA 95.83, QED 0.39
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1
InChIKey: XNGZKSWSWBHYTL-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by multimode plate reader assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.63, ALogP 6.04, HBA 5, HBD 1, PSA 53.01, QED 0.19
Compound (SMILES): O=C(O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OUULRLPHNTXISN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 homodimer transfected in HEK293T cells cotransfected with pFR-Luc-NurRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 279.3, ALogP 3.64, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) expressed in baculovirus expression system assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate measured every 2 mins for 2 hrs in presence of ATP by microplate reader assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C(Cc3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1
InChIKey: HTBOZNXCGZWEQI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for incubated for 1 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 3987.5 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.92, ALogP 4.03, HBA 4, HBD 2, PSA 89.95, QED 0.31
Compound (SMILES): Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XTYXCGMXPNCPGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.41, ALogP 1.37, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: QCXSPEMRGSBSEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B receptor
Measurement: IC50 = 2158.5 nM (pChEMBL 5.670000076293945)
Descriptors: MW 379.36, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: MTLHOQCTPRLPPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 409.47, ALogP 2.64, HBA 8, HBD 0, PSA 99.34, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ADCQXLGQCAVTEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 505.9 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.42, ALogP 0.85, HBA 6, HBD 3, PSA 127.59, QED 0.61
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCCC(=O)NO)(C3)C2
InChIKey: CWIKVVHAHBDBDR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.5, ALogP 3.7, HBA 3, HBD 3, PSA 78.43, QED 0.35