lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cccc(CO)c3)c2Cl)nc1
InChIKey: BRANKEAJFITESL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.94, ALogP 3.37, HBA 5, HBD 4, PSA 103.35, QED 0.37
Compound (SMILES): Cc1[nH]ncc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: NUNASBRAZXYLII-CQSZACIVSA-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 480.49, ALogP 5.04, HBA 5, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc(OC)c1OC
InChIKey: CMWBSQPZZQAERS-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 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 438.49, ALogP 5.45, HBA 7, HBD 1, PSA 89.29, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCNC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: WPYHFAXXUQFOFH-KLZDLQIWSA-P
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 833.39, ALogP 13.22, HBA 2, HBD 2, PSA 58.2, QED 0.03
Compound (SMILES): Nc1nc2c(cnn2CCN2Cc3ccc(C(=O)NO)cc3C2)c2nc(-c3ccco3)nn12
InChIKey: WBKWIRHTEROPAG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 1.45, HBA 11, HBD 3, PSA 152.63, QED 0.27
Compound (SMILES): COC(=O)c1c(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cccc1OC
InChIKey: BVWLKHFEAAHNIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.265 nM (pChEMBL 9.579999923706055)
Descriptors: MW 509.09, ALogP 7.56, HBA 5, HBD 1, PSA 60.45, QED 0.2
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LKTOCSUOSMHIHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc(OC3CC3)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: MLRHNDYABQUZDE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.56, ALogP 4.52, HBA 7, HBD 2, PSA 111.67, QED 0.53
Compound (SMILES): COCC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: HRWDHCHUCJOMLM-ACVCQEAVSA-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 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 524.67, ALogP 3.14, HBA 9, HBD 3, PSA 112.08, QED 0.46
Compound (SMILES): O=C(NCCNS(=O)(=O)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: RMQMBSLIFCQDIG-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
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)ccc1Cl
InChIKey: HYIRKFGAXMNHEA-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 386.91, ALogP 4.88, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AQIPIDOGKWDPFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.09, ALogP 4.88, HBA 3, HBD 1, PSA 103.72, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)C1(CNCc2ccc(Cl)c3cccnc23)CC1
InChIKey: DBDPUDMFIFKQPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor incubated for 2 hr by radioligand binding assay
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.88, ALogP 2.4, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CC(OC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: SSPOGKKUCUPHNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 563.74, ALogP 4.48, HBA 6, HBD 1, PSA 92.08, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2O)n2nc(CN3CCOCC3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: FFFMFAWPUBIIBP-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 471.34, ALogP 4.2, HBA 6, HBD 2, PSA 82.86, QED 0.47
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5cccc(NC=O)c5)nc43)CC2)c1
InChIKey: YPQRWHHYFMICPD-MOBUCQHHSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 485.55, ALogP 4.02, HBA 8, HBD 3, PSA 137.05, QED 0.34
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2/N=N\c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: YCYGZZSAFWLNMY-KTMFPKCZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.57, ALogP 6.69, HBA 6, HBD 2, PSA 91.87, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)CCS)c1
InChIKey: SRFKRRXVMLULKG-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 274.37, ALogP 1.32, HBA 4, HBD 3, PSA 75.27, QED 0.71
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)c(CC)c12
InChIKey: FJVYXMUBCZZWFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 336.44, ALogP 3.64, HBA 3, HBD 2, PSA 75.01, QED 0.71
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cncc(C#N)c2)cc1F
InChIKey: AASFDHYMBBBNPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.43, ALogP 5.36, HBA 7, HBD 2, PSA 110.31, QED 0.43
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(OC)cc1C
InChIKey: LONOCECWYHIMQG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.64, ALogP 2.23, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): CCn1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: QNTSWLKVCFHNLY-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.57, ALogP 3.96, HBA 8, HBD 1, PSA 92.07, QED 0.44
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4)c3n2)cn1)NO
InChIKey: AJVXEVAPVFJHLM-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 433.52, ALogP 3.88, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CC(O)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: QPXZCPJNRRAYJE-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 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 520.6, ALogP 3.74, HBA 6, HBD 1, PSA 69.14, QED 0.57
Compound (SMILES): Cn1cc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIKey: AOQCJKDKTNETGZ-XMMPIXPASA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.52, ALogP 3.85, HBA 9, HBD 1, PSA 91.27, QED 0.43
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2ccc(CN4CCC(C)(C)CC4)c(F)c2)CC(=O)N3)ncn1
InChIKey: IYZMNTMLBDUPPA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 495.65, ALogP 3.25, HBA 7, HBD 2, PSA 76.63, QED 0.66
Compound (SMILES): Cc1nn(C)cc1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: WPOPBEUSMAIIMY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 392.26, ALogP 2.42, HBA 4, HBD 2, PSA 79.26, QED 0.84
Compound (SMILES): O=C1CCNC(=O)C1N1Cc2cc(C3CCN(c4ccccc4)CC3)ccc2C1=O
InChIKey: QCOFXBJRUMTWPH-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 403.48, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cccc(N5CCOCC5)c4)cc3n2)CC1
InChIKey: FOVGCCXTKLODIJ-AREMUKBSSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 447.58, ALogP 3.76, HBA 7, HBD 2, PSA 73.75, QED 0.62
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(C=O)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: UJYHEUDTQPFTEL-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.56, ALogP 3.88, HBA 5, HBD 1, PSA 79.61, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2cc(NCCO)ncc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: RPYJUWCOYKESOC-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 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 501.58, ALogP 3.45, HBA 8, HBD 3, PSA 106.51, QED 0.53
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)COCC3)CC1
InChIKey: WREMPJLSGLGVPZ-AOOOYVTPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.93, ALogP 2.96, HBA 9, HBD 2, PSA 120.84, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: CEFLIGJESFWQCS-MSRGAWBBSA-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 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 747.85, ALogP -0.56, HBA 11, HBD 6, PSA 239.97, QED 0.18
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(F)c2)n1
InChIKey: RTRIYCSRMODYBT-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 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 304.33, ALogP 3.86, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1cccc(F)c1
InChIKey: YEXOOHGCRLYWJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: MVMQNBRFWZONNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 609.77, ALogP 6.08, HBA 6, HBD 3, PSA 98.93, QED 0.17
Compound (SMILES): CNc1cc(N2CCC(O)(CNc3ccc(CN4CCC(C)(C)CC4)nc3)CC2)ncn1
InChIKey: NYWRSYQNAIHTSQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 439.61, ALogP 2.98, HBA 8, HBD 3, PSA 89.44, QED 0.61
Compound (SMILES): Cc1cnnn1C[C@@H](C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: QYWWARLZNLFKDH-GFCCVEGCSA-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 389.38, ALogP 4.06, HBA 5, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc1
InChIKey: HYVOBVJIELUKNJ-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 351.43, ALogP 4.05, HBA 5, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: VGVNIJCMFFTFGQ-CEUCYRDJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.8, ALogP 3.39, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): CC(C)c1ccc(C(=O)CN2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: MKUSUKQYBIYFGR-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 348.45, ALogP 3.08, HBA 5, HBD 0, PSA 60.23, QED 0.78
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: QSCCSKFFMGAJOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 569.52, ALogP 4.9, HBA 3, HBD 1, PSA 103.72, QED 0.35
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: LFLXOPQNJVYWHN-MYKRZTLLSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 692.09, ALogP 4.28, HBA 7, HBD 4, PSA 160.13, QED 0.18
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)cs3)c2C#N)cc(OC)c1OC
InChIKey: SKBDPTXFCQDLCJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 41.09 nM (pChEMBL 7.389999866485596)
Descriptors: MW 522.68, ALogP 6.25, HBA 10, HBD 0, PSA 90.15, QED 0.14
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccccc3)c2Cl)nc1F
InChIKey: QPBGOCAWDOSYQM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 581.27 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.91, ALogP 4.02, HBA 4, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ALBOZGCNYLGAQP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 614.75, ALogP 4.14, HBA 8, HBD 2, PSA 125.99, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ncnc6ccnn56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZMPCLKWKRLCHJD-LNAOLWRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 658.42, ALogP -1.36, HBA 19, HBD 6, PSA 294.91, QED 0.14
Compound (SMILES): CN1CC2(C1)CN(c1cccc(C(O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc5ccccc5c3)C4)c1)C2
InChIKey: MNEALKQLLXPPJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.66, ALogP 3.77, HBA 6, HBD 1, PSA 76.98, QED 0.43
Compound (SMILES): C[C@@H](O[C@H]1OC[C@H](O)[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZTUNFLBIIFQDKG-YDMVOOKBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand preincubated for 10 mins followed by 30 min incubation with antagonist and SP by HTRF-FRET assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.39, ALogP 4.6, HBA 5, HBD 2, PSA 68.15, QED 0.57
Compound (SMILES): CC(=O)NCCNCc1cc([N+](=O)[O-])c(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cccc(C#N)c1
InChIKey: MEIFZDRRLPKZKA-UHFFFAOYSA-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 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 564.64, ALogP 5.83, HBA 7, HBD 2, PSA 126.52, QED 0.12
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: GYFDUUOOSOBWPL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 12.25 nM (pChEMBL 7.909999847412109)
Descriptors: MW 549.72, ALogP 5.87, HBA 6, HBD 1, PSA 79.51, QED 0.25
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(F)c2)o1
InChIKey: YIOQMJOXSCLFTK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: SUXMVFDFAIQUCK-FKBYEOEOSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 580.6, ALogP 3.13, HBA 7, HBD 3, PSA 135.72, QED 0.35
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c2cncn2c1
InChIKey: LTGIPAKCYGFTOR-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.51, ALogP 4.01, HBA 6, HBD 2, PSA 75.83, QED 0.42
Compound (SMILES): CCc1cc(N(C)CC2CC2)c2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: DNQLTXKTQVLFOX-UPRLRBBYSA-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 568.68, ALogP 4.1, HBA 11, HBD 2, PSA 129.37, QED 0.27
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCOCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: IIERSVJQEGSVFW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 533.6, ALogP 3.76, HBA 11, HBD 1, PSA 122.03, QED 0.34
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCCCN(C)C
InChIKey: GWGBJHFJQWOPBH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.67, ALogP 4.86, HBA 6, HBD 1, PSA 71.86, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc([C@@](C)(O)C(F)(F)F)nc2N2CCC3(CC2)CC3)c1
InChIKey: OAYOODNHGCAAHQ-HSZRJFAPSA-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 555.62, ALogP 3.96, HBA 7, HBD 3, PSA 124.52, QED 0.49
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)OC(CO)C5)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: YZMYEHNEJUGZRW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 544.06, ALogP 5.01, HBA 6, HBD 2, PSA 96.27, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)c1nc(=O)[nH]c2cc(Cl)ccc12
InChIKey: VPYFJYINWPDGJB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 299.76, ALogP 3.21, HBA 3, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)C1=O
InChIKey: PLMCCAOBPXDUIT-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.16, ALogP 2.43, HBA 3, HBD 1, PSA 63.24, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)ncnc43)CC2)c1
InChIKey: ZBSYEZYIXGWFPE-XBXGTLAGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.49, ALogP 2.18, HBA 8, HBD 2, PSA 132.86, QED 0.67
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-JTQLQIEISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)[nH]n1
InChIKey: KNTAWIKHUQRRKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 260.15 nM (pChEMBL 6.579999923706055)
Descriptors: MW 539.65, ALogP 4.61, HBA 10, HBD 4, PSA 143.26, QED 0.22
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC[C@H]1CO
InChIKey: BHPKQGABHHHVGC-MPGHIAIKSA-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 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-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 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: OXFQTDZOCZPPCB-MPBAHQQLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 3378.84
Compound (SMILES): CCCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: GQOAYMNOTRLZRO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 572.4 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.56, ALogP 5.16, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CC(C)C[C@](C)(N)COc1ncc(-c2ccnc(C(F)F)c2)cc1C#N
InChIKey: POSUBHCVLIQGIR-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 360.41, ALogP 4.1, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): COc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: VEHAPNUVJXSXGZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Binding affinity to full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)c1
InChIKey: MGMBCINEDXTUSR-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 559.68, ALogP 5.16, HBA 6, HBD 2, PSA 94.64, QED 0.49
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)CCCC(F)F)cc3)cc2oc1=O
InChIKey: UXFJYPQDRBVIIL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.48, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(OC(F)(F)F)c3)nn12
InChIKey: SFULZVNQBHXFMN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.28, ALogP 2.47, HBA 6, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): O=C(Nc1cccc(OCC(O)C(F)(F)F)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: FUQIUGJBENDTFK-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 558.58, ALogP 2.75, HBA 8, HBD 4, PSA 141.09, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(-c3c(-c4nncn4C)cnn3C)c2)nc(C2CC2)n1
InChIKey: VRPLVWGYLBMNSG-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 414.47, ALogP 3.11, HBA 8, HBD 1, PSA 103.41, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(=O)O)n2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ZKKNATLQMBGJDU-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): CC1CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
InChIKey: GDQRISDFXJONNU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 518.68, ALogP 3.22, HBA 8, HBD 4, PSA 136.55, QED 0.42
Compound (SMILES): C[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(N)=O)nc3)ncc2C(F)(F)F)CC1
InChIKey: TUTOOGMEPVBLJF-XYPYZODXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 28.47 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.4, ALogP 3.72, HBA 6, HBD 3, PSA 105.82, QED 0.71
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KDFZRMRUMBKVJQ-JDGSVOMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 802.2, ALogP 4.62, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: YUBRBDXXLWXNKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.53, ALogP 3.53, HBA 8, HBD 1, PSA 100.03, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTVVEOMSKFSMRQ-CKZSZTANSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to N-terminal NLuc tagged human A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Kd = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1124.05
Compound (SMILES): CNCCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: LFJSZWODFRWWJI-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.04, ALogP 2.65, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C=C3[C@H]4CN(Cc5cc6c(cc54)OCO6)[C@H]3C[C@@H]2OC)c1
InChIKey: DSVGVVMVXWKBAQ-CIEVZJJWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 3.28, HBA 7, HBD 0, PSA 66.46, QED 0.54
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
InChIKey: YAMKNIGHNZRGJK-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1022
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(F)cc3)c2c1
InChIKey: QVZYOIAFWJKTQE-BRJLIKDPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.43, ALogP 3.31, HBA 3, HBD 4, PSA 85.29, QED 0.31
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN(C)CC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MFYQUMRHYXKIOO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 595.75, ALogP 3.2, HBA 9, HBD 2, PSA 127.84, QED 0.41
Compound (SMILES): O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: FMMIDZWTNQYEIY-MTJYQENUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 782.67, ALogP 7.95, HBA 9, HBD 1, PSA 113.27, QED 0.07
Compound (SMILES): COCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: DTTGBWQUOGWGMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 449.46, ALogP 1.43, HBA 10, HBD 1, PSA 101.66, QED 0.52
Compound (SMILES): CC1(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CC1
InChIKey: LDCPTOMNFFOCEH-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 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccoc2)cc1F
InChIKey: NXOHQKRFCGFOOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 403.39, ALogP 5.68, HBA 6, HBD 2, PSA 86.77, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: OHFHKCOOPQLGKC-XNYOGECLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1854.21
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@H]4CCNC[C@@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-PMACEKPBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63