lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(NC2CCC2O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: NPBFZJJOWJNAPE-XYJCDUHRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.5, ALogP 3.67, HBA 7, HBD 2, PSA 96.17, QED 0.55
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCCCC1
InChIKey: MRFIMQFTKSKGIK-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 358.45, ALogP 2.05, HBA 6, HBD 2, PSA 95.91, QED 0.87
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: BGLHNCPABZNIBS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.69, ALogP 4.8, HBA 7, HBD 2, PSA 107.53, QED 0.5
Compound (SMILES): O=c1cc1-c1ccc2ccccc2c1
InChIKey: KQOYNOWFLKYRSY-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 180.21, ALogP 2.74, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): COC(=O)c1c(NC(=S)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: ODTQTBUTSJRSJX-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 396.54, ALogP 5.38, HBA 4, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2o1
InChIKey: CNWJCLBOTLNDCS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.26, ALogP 5.41, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)ccc1Cl
InChIKey: IDLKPHUROIMFPK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 564.15, ALogP 4.63, HBA 7, HBD 4, PSA 123.66, QED 0.37
Compound (SMILES): NC(=O)c1cccc(OCCCc2cccc(Cl)c2)c1
InChIKey: UHMHUMICZHWTSU-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.76, ALogP 3.45, HBA 2, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): O=C(Nc1nncs1)C1=C(C(F)(F)F)NC(Nc2nc3ccccc3o2)=NC1c1ccccc1Cl
InChIKey: RLNUHRVGNGLTIN-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 519.9, ALogP 4.9, HBA 9, HBD 3, PSA 117.33, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)OCC3)cc1
InChIKey: KCNBSLHDCMXLMG-GOSISDBHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.71, ALogP 4.91, HBA 8, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCOC1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HDNFBOWPLBXOMY-JKIFEVAISA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 4.65, HBA 2, HBD 2, PSA 54.12, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)nc1
InChIKey: INHFBANAGPCJPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 462.51, ALogP 1.56, HBA 11, HBD 1, PSA 128.43, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)CSSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: CMWGRWJRHABYKM-QAHCZRAYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 2135.62
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Nc3ccc(Br)cc3)CC2)nc1
InChIKey: DROSYCBDWSZFSV-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.25, ALogP 3.07, HBA 4, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2ccc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: NGORJRFCJNAQJD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 456.93, ALogP 3.71, HBA 6, HBD 1, PSA 91.67, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: GUNQUKWAABRYBF-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 472.89, ALogP 5.21, HBA 6, HBD 2, PSA 113.53, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: UCVMAMCBTMUEHG-PMVMPFDFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 590, ALogP 3.6, HBA 6, HBD 3, PSA 130.15, QED 0.31
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: IXIMJFLTPDXSIG-UFYCRDLUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 607.96, ALogP 3.05, HBA 6, HBD 4, PSA 133.83, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCC(=O)NCC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: VIHAUWMUUUFTKJ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 572.75, ALogP 4.52, HBA 7, HBD 2, PSA 110.91, QED 0.33
Compound (SMILES): C[C@H]1CC[C@H](Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIKey: NEZCECGQAZLKFH-SKPFHBQLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 1.266 nM (pChEMBL 8.899999618530273)
Descriptors: MW 586.1, ALogP 5.89, HBA 9, HBD 1, PSA 114.96, QED 0.26
Compound (SMILES): C[C@@H]1COCCN1c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: WBQVNPREVVLJLB-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 494.64, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): Cn1cc(Nc2ncc3cccc(CC4CCNCC4)c3n2)cn1
InChIKey: UDXDEXBADKXIMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 322.42, ALogP 2.65, HBA 6, HBD 2, PSA 67.66, QED 0.77
Compound (SMILES): C=C(C)c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cc1-c1ccccc1
InChIKey: LZZMLUJJQZJONP-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 470.61, ALogP 5.1, HBA 4, HBD 1, PSA 62.54, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2cncc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: KYNJAMYDYPTYDZ-GCRLEYHISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.58, ALogP 3.75, HBA 7, HBD 3, PSA 126.13, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)N(C)C)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: DMGMYSSCXFMXSI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.67, ALogP 3.67, HBA 6, HBD 3, PSA 116.84, QED 0.3
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2CCCCC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: XLTHUBRNVHVAOR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 468.62, ALogP 4.33, HBA 5, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: FTVUSCYBUSKJKC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.41, ALogP 4.93, HBA 4, HBD 1, PSA 75.59, QED 0.57
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: HMBBGEYXFQLFSV-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 474.54, ALogP 3.74, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CCC(F)(F)F)CC4)ccc3C2=O)C(=O)N1
InChIKey: OTCSRCQQDSTOQQ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.44, ALogP 2.58, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCCCC4)nc(C4CC4)n3)c2)COC1
InChIKey: KHOLSLSGEWEOKE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.61, ALogP 3.23, HBA 8, HBD 1, PSA 98.06, QED 0.52
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CIFMHGORNKEFCA-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3nccnc3c2=O)C2(CCCC2)C1
InChIKey: FDQCOQLEYBBANJ-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.63, ALogP 3.92, HBA 6, HBD 1, PSA 88.32, QED 0.72
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: QANLFUJMQWSESX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.47, ALogP 4.63, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCC2CC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: PKCBTOVOTLBYFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.54, ALogP 5.75, HBA 9, HBD 2, PSA 125.11, QED 0.3
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cccc(F)c3)cc2)NC1=O
InChIKey: HXAFPCCJLJMROI-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.42, ALogP 4.11, HBA 6, HBD 4, PSA 117.27, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
InChIKey: DSSCLJMOOUNHMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.51, ALogP 3.24, HBA 10, HBD 4, PSA 162.28, QED 0.2
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ncccc3o2)N1
InChIKey: VLOYUYDOVPKGNY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 15340 nM (pChEMBL 4.809999942779541)
Descriptors: MW 490.96, ALogP 3.62, HBA 9, HBD 3, PSA 122.26, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JOFADBNLTCTNJT-ZDFGDACUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1395.64
Compound (SMILES): N#Cc1cccc(-c2nc(N)nc(-c3ccccc3)c2C#N)c1
InChIKey: QWHDOXIDJMBFKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 297.32, ALogP 3.14, HBA 5, HBD 1, PSA 99.38, QED 0.78
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2cc(C(=O)N3CCCCC3)c3cc(OCc4ncc(Cl)cc4Cl)ncc3c2)CC1
InChIKey: XXCQOAIPHDTBIU-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation using z-GPR-AFC measured after 60 mins by fluorescence assay
Measurement: EC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 628.56, ALogP 6.84, HBA 6, HBD 0, PSA 99.42, QED 0.23
Compound (SMILES): COc1cc(S(=O)(=O)N2Cc3cnc(C(O)c4ccccc4)cc3C2)ccc1-n1cccn1
InChIKey: BWRXEKODKVXVDY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.53, ALogP 3.06, HBA 7, HBD 1, PSA 97.55, QED 0.47
Compound (SMILES): Cc1cn(-c2nc(C)cc(Nc3cc(Cl)ccc3F)n2)cn1
InChIKey: BBLPXMBZNANAIT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.75, ALogP 3.82, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: IZTHVBULIBDJGU-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 547.61, ALogP 4.07, HBA 7, HBD 3, PSA 142.24, QED 0.24
Compound (SMILES): C[C@H](c1ccc2cnc(Nc3ccc(-n4ccc(CO)n4)cc3F)cc2n1)C1CCN(C)CC1
InChIKey: KLJSQTWPBGAZHQ-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 460.56, ALogP 4.64, HBA 7, HBD 2, PSA 79.1, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1ccc[nH]c1=O
InChIKey: DSPJKSSTGDXWAL-GSDHBNRESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 552.67, ALogP 3.01, HBA 6, HBD 4, PSA 146.46, QED 0.28
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C(O)c5ccccc5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: VTJFIMSXCBXQOI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 534.54, ALogP 4.59, HBA 6, HBD 1, PSA 80.48, QED 0.39
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)C3)nn1)C(=O)CCCCCn1cc(CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: QPIRQQAEQIKOTI-NPQXBDIISA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) binding to HIV gp120 by surface plasmon resonance analysis
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 3083.54
Compound (SMILES): COC1(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)[C@H]2CC[C@H]1CNC2
InChIKey: NILNYSGJQCHJBX-SVBPBHIXSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 531.57, ALogP 7.36, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): O=C(NC1CCN(C2CC2)C1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: SPEWXFHKJUNUDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 571.49, ALogP 4.7, HBA 6, HBD 3, PSA 120.08, QED 0.3
Compound (SMILES): O=C(NC(CO)CF)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: BUSJGYVJHIICSF-RRNIMWOJSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 420.41, ALogP 4.19, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)cc1
InChIKey: DQPZPLZQAITXBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.58, ALogP 3.22, HBA 10, HBD 3, PSA 144.03, QED 0.16
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CC(=O)N2CCC[C@@H]2C2CC2)N1
InChIKey: QVGIFHDCHFYUMA-YTCPBCGMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 592.71, ALogP 3.4, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)COCCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: XKNXRUCZXZSFTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 631.77, ALogP 2.07, HBA 10, HBD 4, PSA 178.44, QED 0.23
Compound (SMILES): C=C(C)c1cccc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccccc3)[nH]c12
InChIKey: AUZVLAPCEHFHPL-XXBNENTESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 403.48, ALogP 2.78, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC3CCCC3)c(C3CCCC3)c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: RQKNQKHWWXIUEN-ZROPVQRLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1122.38
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2Cl)cc1)C(=O)O
InChIKey: TZMXARHZVDPBGK-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): FC1CN(C2COCC2F)CCC1c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
InChIKey: KRFJRUPKPPEOCI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 < 0.6 nM (pChEMBL 9.222000122070312)
Descriptors: MW 545.37, ALogP 5.32, HBA 7, HBD 1, PSA 68.1, QED 0.44
Compound (SMILES): CC1C=NN=C1C[C@@H](C)c1cccc(N2Cc3c(cc(C(=O)N4C[C@@H](O)C[C@H]4C)cc3C(F)(F)F)C2=O)c1
InChIKey: OSLMNMJLIKTMJD-BRZGIBKSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.56, ALogP 5.03, HBA 5, HBD 1, PSA 85.57, QED 0.59
Compound (SMILES): O=C1CC(c2ncco2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)C(C1CC1)C2
InChIKey: FPSKGPUBVVRXGL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication by particle gel assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.45, ALogP 3.64, HBA 6, HBD 1, PSA 96.5, QED 0.57
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4c[nH]c5ncccc45)n3)nc2)CC1
InChIKey: ILCHKGHOAZIHFP-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.51, ALogP 3.44, HBA 7, HBD 2, PSA 85.86, QED 0.48
Compound (SMILES): COc1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2cncn2c1
InChIKey: QHRBBJRORKQCAC-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 441.54, ALogP 4.02, HBA 7, HBD 2, PSA 85.06, QED 0.38
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCC4(CCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: MXEJBDADZJYCAM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.54, ALogP 3.48, HBA 5, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): Cc1cccc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: SJYORIXDVZIGTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.78, ALogP 4.01, HBA 1, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: GCDUTBVPVFGFCH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 381.48, ALogP 4.39, HBA 5, HBD 2, PSA 66.37, QED 0.52
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC2=NCN=C2)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(C)N2CCC[C@H]2C(N)=O)NC1=O
InChIKey: IKQOWLZHFWPKEP-POLCJZOUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1828.15
Compound (SMILES): CCc1cc(NCCN(C)C)c2ccc(CCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: GKDNQXFVJUWOLP-GDLZYMKVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 550.71, ALogP 5.12, HBA 9, HBD 2, PSA 107.01, QED 0.25
Compound (SMILES): COCCNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZZSRVFIVWJEPDG-HDJSIYSDSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.42, ALogP 4.51, HBA 2, HBD 2, PSA 54.12, QED 0.6
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1cccc(Cl)c1
InChIKey: HNXMWJHBJVIFPY-HXKJARSHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.8, ALogP -0.17, HBA 11, HBD 5, PSA 202.27, QED 0.2
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(CC5CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: HFWHBYFBVMYYDN-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 450.55, ALogP 5.12, HBA 7, HBD 2, PSA 90.88, QED 0.36
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CCc3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: STUOLNTZRBIDSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in HEK293 membranes incubated for 120 mins measured by microBeta scintillation counter method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.6, ALogP 4.25, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(OC(C)C)n1
InChIKey: DZMHLDVSIPBKSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.39, ALogP 2.36, HBA 6, HBD 1, PSA 64.86, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3COC[C@H]3O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: QUHNDTCEMFYKIH-DHIUTWEWSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 591.68, ALogP 3.19, HBA 9, HBD 2, PSA 124.96, QED 0.52
Compound (SMILES): O=C(NCC(F)(F)F)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QFPAQZNDGCUTIR-TXEJJXNPSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 426.36, ALogP 5.42, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): Cc1ccc(OC(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(C)c1
InChIKey: FEIOQYVHIHATND-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.32, ALogP 5.04, HBA 4, HBD 1, PSA 68.54, QED 0.64
Compound (SMILES): N=S(=O)(c1ccc(C(=O)Nc2ccnc(N3CCC(F)(F)CC3)c2)c(N2CCC3(CC2)CC3)c1)C1CC1
InChIKey: KJWQBZQFKFLHOX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 529.66, ALogP 5.52, HBA 6, HBD 2, PSA 89.39, QED 0.51
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)CC1
InChIKey: FVXWFPXSHURPNT-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 538.66, ALogP 2.88, HBA 6, HBD 2, PSA 94.88, QED 0.57
Compound (SMILES): Cc1cc(-c2cc(F)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(F)c2)ccn1
InChIKey: SNIWCXPPFUJOEU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.42, ALogP 5.48, HBA 6, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): Cc1ccnn1CCCOc1cc(N2CCOC(C(F)(F)F)C2)ncn1
InChIKey: PZEFDHPQJZSULH-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 371.36, ALogP 2.22, HBA 7, HBD 0, PSA 65.3, QED 0.73
Compound (SMILES): CCN(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: ONISSAOSIYQPPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 608.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.52, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: CIKIAULSMKDPQZ-JRPWWCNASA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 7014.55 nM (pChEMBL 5.150000095367432)
Descriptors: MW 861.01, ALogP -3.63, HBA 12, HBD 13, PSA 366.38, QED 0.03
Compound (SMILES): Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: LUAJKYYOMUOAIC-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.54, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): Cc1cc(C)cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)c1
InChIKey: AZDFWHQTVHQAQX-MIHMCVIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 380.53, ALogP 4.09, HBA 4, HBD 1, PSA 43.38, QED 0.77
Compound (SMILES): Cc1cc(C)n(-c2cc(Nc3ccc(Cl)cc3F)nc(N)n2)n1
InChIKey: KABRRMZUUJSLGH-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.77, ALogP 3.4, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(-c2cccc3c2OCC3)s1
InChIKey: KOYYRQSIHZOUTE-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 1184000 nM (pChEMBL 2.930000066757202)
Descriptors: MW 246.29, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): C=CC(=O)N1CCC[C@H](S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)(OC)C3)cc2)C1
InChIKey: XOGANROEWWVGCF-VEZYWKGHSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 780.02, ALogP 4.86, HBA 9, HBD 1, PSA 111.73, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@H](C)O1
InChIKey: UEPAAKYKLPFQDT-KDURUIRLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 555.6, ALogP 4.11, HBA 7, HBD 0, PSA 72.72, QED 0.46
Compound (SMILES): CCCc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: FHRPTDRMRQJLQS-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.59, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccc2Oc2ccc(O)c(O)c2)s1)Nc1cc(Cl)cc(Cl)c1
InChIKey: ZINMDGXIPJQARJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 594.5, ALogP 6.03, HBA 7, HBD 5, PSA 136.99, QED 0.12