lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1
InChIKey: QJQVMJSGMOLKBL-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.87, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CO[C@@H]1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C[C@@H]1F
InChIKey: PDVWRVPFEQMLCA-LOSJGSFVSA-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 573.59, ALogP 4.06, HBA 7, HBD 0, PSA 72.72, QED 0.4
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)NCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: UISKEBRGZZYOGA-NSGJQZOKSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 749.14, ALogP 3.4, HBA 8, HBD 5, PSA 189.23, QED 0.14
Compound (SMILES): Cn1cc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cncn2C)cn1
InChIKey: RMBDRWCPHIFSER-RUZDIDTESA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.53, ALogP 4.46, HBA 8, HBD 1, PSA 78.38, QED 0.42
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Cl)ccc2n1
InChIKey: MVGXSPYJCPIEBB-SECBINFHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction using GDP nucleotide as substrate measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 380.8, ALogP 5.37, HBA 4, HBD 2, PSA 63.83, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(C)(O)C2)n1
InChIKey: CVSXXLTYCVHDSB-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 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 530.65, ALogP 1.72, HBA 9, HBD 4, PSA 147.99, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)COC3CCCCC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: ZKJRPHCLIQLNJF-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 549.71, ALogP 4.09, HBA 6, HBD 1, PSA 92.08, QED 0.56
Compound (SMILES): Cn1cnc2ncn(Cc3nn(CCCOc4cccc(Cl)c4)c(=O)o3)c(=O)c21
InChIKey: LFVOFPFXYXXTEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: The IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 416.83, ALogP 1.45, HBA 10, HBD 0, PSA 109.97, QED 0.42
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cc(F)cnc3Nc3ccc(-c4cnn(C)c4)cc32)OC1
InChIKey: YLJQVHPDRBPSDB-NZQKXSOJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 465.53, ALogP 4.18, HBA 7, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6ccccc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: UWGYNHQCIXJFKR-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 559.59, ALogP 5.02, HBA 6, HBD 0, PSA 63.49, QED 0.33
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: VROXAXIAENSXCM-LBPRGKRZSA-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 3.83, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(Cl)c3)cc2C1
InChIKey: NUVSWLHAVWUMIB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 458.92, ALogP 3.29, HBA 6, HBD 1, PSA 88.96, QED 0.64
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: VCMULEQMQYZSOH-DTXPUJKBSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 747.21, ALogP 5.84, HBA 7, HBD 4, PSA 151.93, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IFQZDJHODZEQQI-CSLZCNNUSA-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 = 434.51 nM (pChEMBL 6.360000133514404)
Descriptors: MW 915.15, ALogP -0.93, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-OAQYLSRUSA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): CCCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: NELPEUCFJDAMAF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXR-alpha expressed in African green monkey COS-1 cells assessed as reduction in NEt-TMN-induced receptor transactivation at 1 uM by luciferase reporter gene assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.6, ALogP 8.05, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): Cc1cc(F)cc2c(CCC(=O)N[C@H]3CCNC3=O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: HIKWOAIVYLEIQU-SFHVURJKSA-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 397.43, ALogP 3.36, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): Cc1cnnn1C[C@H](C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: QYWWARLZNLFKDH-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 389.38, ALogP 4.06, HBA 5, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): O=C(NC1c2ccc(F)cc2-c2cc(F)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MKDXKDJYVRYAQO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 12840 nM (pChEMBL 4.889999866485596)
Descriptors: MW 406.31, ALogP 4.17, HBA 2, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): O=C1NCCCOc2ccc3[nH]nc(c3c2)-c2csc(n2)CCO1
InChIKey: IEZBIABXRLNQRW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 using LRRKtide peptide and ATP as substrates incubated for 1 hrs by ADP-glo luminescent assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 344.4, ALogP 2.74, HBA 6, HBD 2, PSA 89.13, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([C@@](C)(O)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: JACFYFFFFZJVJK-CJAUYULYSA-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 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.6, ALogP 2.53, HBA 8, HBD 3, PSA 111.05, QED 0.58
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cc(Cl)cc(N4CCC(N(C)C)CC4)c3)[nH]c12
InChIKey: CYMUKCDJRAOOBQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 428.94, ALogP 5.05, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): CCCCC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(C(N)=O)c1
InChIKey: ZZXRTUPPMIMREQ-WKILWMFISA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.43, ALogP 3.04, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)C2(CCCC2)CN3)c1F
InChIKey: HPLDWJVEVHEYKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 388.87, ALogP 4.06, HBA 4, HBD 2, PSA 71.25, QED 0.76
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)cc4C)C3)n2)CC1
InChIKey: PTNRDGQFAJGLHI-FQEVSTJZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.07, ALogP 3.68, HBA 8, HBD 3, PSA 105.31, QED 0.43
Compound (SMILES): COc1ccc2c(c1)-c1cc(OC)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: WAZFCVZXFAZSFO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 38090 nM (pChEMBL 4.420000076293945)
Descriptors: MW 430.38, ALogP 3.91, HBA 4, HBD 2, PSA 80.42, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)cnc3c(-c4ccc(C)o4)nc(N)nc32)CC1
InChIKey: KMPNQVQGQZWUNC-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 = 3810.5 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.53, ALogP 2.17, HBA 10, HBD 1, PSA 115.54, QED 0.46
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(F)c1
InChIKey: KRJIVVRGSAPJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 438.47, ALogP 3.97, HBA 5, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): NC(=O)Cc1cnc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)s1
InChIKey: PAGBKXIPMIUHIX-DTORHVGOSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.91, ALogP 1.92, HBA 9, HBD 3, PSA 154.7, QED 0.52
Compound (SMILES): COCc1cc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)n[nH]1
InChIKey: TWNQSTFENRHLNB-SHTZXODSSA-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 468.48, ALogP 4.93, HBA 3, HBD 3, PSA 82.8, QED 0.36
Compound (SMILES): CC(C)(C#N)CCOc1cc2c(F)c(N3CC(=O)NS3(=O)=O)c(O)cc2cc1O
InChIKey: OYNCWBAUKIVNKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin) by Mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 423.42, ALogP 1.89, HBA 7, HBD 3, PSA 139.96, QED 0.67
Compound (SMILES): c1cc(C2CC2)c2nc(Nc3cnn(C4CCOCC4)c3)ncc2c1
InChIKey: UUPGRQPPUFZDBW-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 3.8, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccccc23)cc1
InChIKey: IQVGBCAPSPLGIY-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 383.45, ALogP 3.83, HBA 6, HBD 2, PSA 75.6, QED 0.53
Compound (SMILES): NC(=O)C(CC(F)(F)F)NCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: GSUHGQXGEHMKDP-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.43, ALogP 5.14, HBA 2, HBD 3, PSA 70.91, QED 0.42
Compound (SMILES): O=C(CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1)NO
InChIKey: VGUURLUFIOIIBI-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as fluorogenic substrate measured after 1 hr by flourescence plate reader method
Measurement: IC50 = 172.2 nM (pChEMBL 6.760000228881836)
Descriptors: MW 431.51, ALogP 2.94, HBA 6, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): C=CCCCCCN(O)C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: OXDYWRBZZHAACX-CSKARUKUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.24, ALogP 4.97, HBA 2, HBD 1, PSA 40.54, QED 0.24
Compound (SMILES): C[C@@H]1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(Cl)c1)C(=O)N(C)O[C@H](CO)C3
InChIKey: BPOHQSMAYDFMOP-PWSUYJOCSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.86, ALogP 2.03, HBA 6, HBD 2, PSA 99.93, QED 0.75
Compound (SMILES): Cc1ccc(Cc2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: PMFQMHAUQZHION-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 240.27, ALogP 1.32, HBA 4, HBD 1, PSA 63.05, QED 0.73
Compound (SMILES): COC(=O)[C@@H](N)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: WEICNIAPCRXPKI-QHCPKHFHSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 493.51, ALogP 3.66, HBA 6, HBD 3, PSA 110.52, QED 0.43
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: YVJNBPCGAXHDKY-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 527.69, ALogP 3.13, HBA 8, HBD 3, PSA 114.87, QED 0.5
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: IUIJTCXCZKXNLG-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.62, ALogP 4.35, HBA 7, HBD 2, PSA 107.53, QED 0.34
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)C(C)(C)C1
InChIKey: POVOMGPPXFEJJB-URZATXOXSA-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 6.300000190734863)
Descriptors: MW 468.68, ALogP 4.67, HBA 3, HBD 1, PSA 60.85, QED 0.63
Compound (SMILES): Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@]45CCCN4C[C@@H](F)C5)nc3c2F)c2ccccc2c1
InChIKey: LRWPFUDCDOHRDC-CNCWQBBASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 558.63, ALogP 4.59, HBA 8, HBD 2, PSA 86.64, QED 0.37
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(O)C3)ccn2)c1
InChIKey: GMVPZMDKCWGJJW-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 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 438.51, ALogP 2.13, HBA 8, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): [N-]=[N+]=NCCCCC(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: BSGCRLCBCNPVAG-SFHVURJKSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 543.41, ALogP 3.95, HBA 4, HBD 3, PSA 144.26, QED 0.1
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(c2c[nH]c3cc(F)cc(F)c23)C1
InChIKey: YQPHVKHOHUERKY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.27, ALogP 4.35, HBA 3, HBD 2, PSA 68.69, QED 0.61
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)c2ccccc2)ccc1OCCCCc1ccnc(N)c1
InChIKey: TYRKIMAEMZNCDY-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 528.66, ALogP 5.52, HBA 7, HBD 2, PSA 107.53, QED 0.22
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1cccc(Br)c1)CC2=O
InChIKey: WWSDWKVZMTWOND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 387.27, ALogP 5.5, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): CCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1.Cl
InChIKey: RDOKDKCLEBIFLB-LNLSOMNWSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 425.9 nM (pChEMBL 6.369999885559082)
Descriptors: MW 666.96, ALogP 6.48, HBA 9, HBD 2, PSA 115.94, QED 0.14
Compound (SMILES): Cc1cc(F)c2[nH]c(-c3ccc(F)cc3)c(CCC(=O)N[C@H]3CCNC3=O)c2c1
InChIKey: FSPJLZBPIRWANM-SFHVURJKSA-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 397.43, ALogP 3.36, HBA 2, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): N=[S@](=O)(c1ccc(C(=O)Nc2cccc(OCCC(F)(F)F)n2)c(N2CCC3(CC2)CC3)c1)C1CC1
InChIKey: UIOCGPYWPCBUBN-PSXMRANNSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.59, ALogP 5.61, HBA 6, HBD 2, PSA 95.38, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: GSFVZKHXMOGKQL-IBGZPJMESA-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 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 494.64, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): Cn1ccc(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)n1
InChIKey: ZBRBXHMMUCFFDK-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 424.43, ALogP 5.12, HBA 3, HBD 2, PSA 62.71, QED 0.48
Compound (SMILES): Clc1ccc(CNC[C@H]2CCn3ccnc3C2)c2ncccc12
InChIKey: FHGRIXIUNQVDDZ-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 326.83, ALogP 3.44, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): CNC[C@@H]1OCCc2sccc21
InChIKey: WOBIRCYOVUUDGG-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 183.28, ALogP 1.58, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(F)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: APHQUQAJOFLNGC-AREMUKBSSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 622.45, ALogP 5.48, HBA 8, HBD 3, PSA 126.94, QED 0.17
Compound (SMILES): Cc1cc(C=O)ccc1N1CCCC1
InChIKey: OOQCMWBRBGSKQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 189.26, ALogP 2.41, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12
InChIKey: YJCUOPUYDCNYOE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 557.05, ALogP 4.93, HBA 7, HBD 2, PSA 113.1, QED 0.33
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)Cn2nc(C#N)cc2C(N)=N1
InChIKey: JXQACBKQPQKDBW-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 455.4, ALogP 2.78, HBA 8, HBD 2, PSA 131.21, QED 0.61
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C(F)(F)F)c(Cl)cn2)c1
InChIKey: CXGPYZCMGOUOSS-VIFPVBQESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 442.85, ALogP 4.38, HBA 7, HBD 1, PSA 85.59, QED 0.59
Compound (SMILES): O=C(NC1CCN(CCO)C1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: KBTZEJHKXDQMGS-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 = 1 nM (pChEMBL 9)
Descriptors: MW 575.48, ALogP 3.53, HBA 7, HBD 4, PSA 140.31, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2nc(C(=O)O)cs2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: QQGHGKMHZLIZLZ-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 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 508.95, ALogP 4.66, HBA 9, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCOCC2)C1
InChIKey: KDYPERPCQKFOFV-QCBOHVIISA-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 6.300000190734863)
Descriptors: MW 577.77, ALogP 4.58, HBA 6, HBD 1, PSA 92.08, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1Cl)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: PCGXWBCXAWPIRK-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.95, ALogP 2.64, HBA 8, HBD 3, PSA 95.82, QED 0.54
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: PRNAPSXRMQONEC-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.97, ALogP 4.23, HBA 6, HBD 2, PSA 113.94, QED 0.51
Compound (SMILES): COc1cc(OC)cc(-c2ncc(/C=C/C(=O)NO)s2)c1
InChIKey: HYNKXGFKJRICCE-ONEGZZNKSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 2.35, HBA 6, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccccc1C
InChIKey: IXURESZXLUAKBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 478.66, ALogP 5.38, HBA 4, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cc2ccccc2cc1C#N
InChIKey: SKWWHUGCYBIFCE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 406.45, ALogP 3.47, HBA 6, HBD 2, PSA 113.38, QED 0.48
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(N)=O)c4c3)c2O)n1
InChIKey: SPVXXASDGUYYNY-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.41, ALogP 2.1, HBA 8, HBD 4, PSA 146.19, QED 0.39
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OC(F)F)cc13
InChIKey: HXOIJVCEWHZPBJ-HFTRVMKXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-Citalopram from NET (unknown origin) expressed in HEK cell membrane incubated for 2 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.38, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cn2)N1CC(C)(C)F
InChIKey: QJFJERHCHHZBEE-WKRHYTHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 407.49, ALogP 4.74, HBA 3, HBD 2, PSA 69.22, QED 0.6
Compound (SMILES): O=C(O)Cc1csc2c(Cl)c(O[C@@H]3CCc4nc(Cl)ccc43)cc(Cl)c12
InChIKey: WKIOHESALCKCRZ-GFCCVEGCSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 428.72, ALogP 5.95, HBA 4, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(OCc6ccc(F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: FIWWXTUDASPOIU-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 541.62, ALogP 4.55, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1C1CCC1
InChIKey: HFQZBOGXDDBQAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.66, ALogP 3.1, HBA 6, HBD 2, PSA 90.7, QED 0.67
Compound (SMILES): CC(C)CCNC/C=C/[S+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YYXWITVRPMLRKC-XVNBXDOJSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to Cy3 dye-labelled human CRM1 assessed as dissociation constant in absence of RanGTP at 10 uM incubated for 1 hr by micro-scale thermophoresis analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.39, ALogP 4.98, HBA 2, HBD 1, PSA 35.09, QED 0.41
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(F)cc4F)sc(=S)n3c2c1
InChIKey: LJPIWSGDIKBHDX-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 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 447.44, ALogP 3.89, HBA 7, HBD 2, PSA 92.67, QED 0.37
Compound (SMILES): C[C@H](Sc1nnc[nH]1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: DVQNJNLCWWZWAS-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 375.46, ALogP 4.46, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(N3CC(F)(F)C3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: MLXUXGFDJDDTOF-WXVAWEFUSA-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 542.63, ALogP 2.46, HBA 7, HBD 2, PSA 93.94, QED 0.62
Compound (SMILES): COc1ccc2c(NCCNc3nc(-c4ccncn4)cc(=O)n3C)c3c(nc2c1)CCCC3
InChIKey: PAEZORJSFAPUJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 457.54, ALogP 3.2, HBA 9, HBD 2, PSA 106.85, QED 0.41
Compound (SMILES): Cc1cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)cc(-c2ccccc2)c1
InChIKey: KWBYOXFHWZPYSO-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.54, ALogP 5.34, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): N#Cc1cccc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WWBUXPKVGGPSAB-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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.76, ALogP 3.58, HBA 2, HBD 2, PSA 64.92, QED 0.91
Compound (SMILES): CNC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: GPAHDXKBAQEUEW-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.48, ALogP 3.4, HBA 6, HBD 2, PSA 84.17, QED 0.66
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NFFLVSSOYRBZPJ-XMMPIXPASA-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 561.56, ALogP 4.91, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: QYZBESMYSKJSRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 303.83, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: QZWVEBVYGIHZBH-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 578.69, ALogP 3.78, HBA 8, HBD 3, PSA 127.76, QED 0.41
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CCC(CF)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: FAWFNRARGSLAEH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 604.73, ALogP 4.74, HBA 9, HBD 0, PSA 84.01, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(c3ncccn3)CC2)C1=O
InChIKey: HUFTXBZQLSLZFB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.35, ALogP 2.63, HBA 5, HBD 2, PSA 90.46, QED 0.73
Compound (SMILES): O=C1C[C@@H](c2ncco2)CN1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@H](C1CC1)C2
InChIKey: FPSKGPUBVVRXGL-ACJLOTCBSA-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 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 486.45, ALogP 3.64, HBA 6, HBD 1, PSA 96.5, QED 0.57
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: JCBNIWXCRICZMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.63, ALogP 4.45, HBA 9, HBD 2, PSA 110.51, QED 0.25
Compound (SMILES): NOCCOCCOCCOCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: WBUJXSQNOORSEW-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 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.61, ALogP 0.72, HBA 14, HBD 2, PSA 155.37, QED 0.16
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: QMGXMUWPMYMGDZ-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.43, ALogP 4.58, HBA 3, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): CC1=C(C(=O)Nc2ccc(N(C)C)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ZUKQKSVZADCHEG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 500.99, ALogP 5.57, HBA 7, HBD 3, PSA 94.79, QED 0.33