lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: SLIYWFASMOQMIL-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.5, ALogP 4.49, HBA 5, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): CCOc1cccc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2)c1
InChIKey: PISXBPVQERYZJM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 4.36, HBA 6, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): COc1ccccc1-c1nccc2c1CN(c1ccc(C)cc1)C2=O
InChIKey: AMAJYTLCBGFYBV-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 330.39, ALogP 4.23, HBA 3, HBD 0, PSA 42.43, QED 0.72
Compound (SMILES): Cc1cc(OC2CC2)c(C#N)c(-c2c(-c3ccc4c(=O)[nH]nc(CN)c4c3)cnn2C)c1
InChIKey: IXAVSHRHTHQMAH-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.48, ALogP 3.17, HBA 7, HBD 2, PSA 122.61, QED 0.51
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)Nc3cccc(N4CCC(N(C)C)CC4)c3)[nH]c12
InChIKey: GBIAQCRLFDZGOQ-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 394.49, ALogP 4.4, HBA 3, HBD 2, PSA 51.37, QED 0.69
Compound (SMILES): Cn1cc([C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIKey: AOQCJKDKTNETGZ-DEOSSOPVSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 449.52, ALogP 3.85, HBA 9, HBD 1, PSA 91.27, QED 0.43
Compound (SMILES): CCOC(=O)C(CC)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: XNGOQIYCEMVTTD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.29, ALogP 3.53, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)Cc2ccc(CNC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: OZYOMBINFIUMGD-GOBOWQCMSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 761.24, ALogP 5.77, HBA 7, HBD 4, PSA 151.93, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2ccc(C(O)c3ccccc3)cc2C1
InChIKey: GLMJPKDJXLIAAW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.49, ALogP 3.24, HBA 5, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)C)CC5)cn4)ncc3F)cc2n1
InChIKey: XDZYAZWBMVQUTC-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 543.65, ALogP 4.38, HBA 9, HBD 1, PSA 103.27, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: ARHYWQBGKCRXLX-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 475.55, ALogP 2.45, HBA 5, HBD 2, PSA 107.02, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4C(=O)C(CC4CCN(Cc6ccccc6)CC4)C5)CC3)c2c1
InChIKey: OJTNULHHPYTZHP-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 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 599.82, ALogP 6.84, HBA 5, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(Br)c(Br)c1
InChIKey: JJIHQWXMKUJYSJ-UFWORHAWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 562.24, ALogP 5.71, HBA 5, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): O=C(CSc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: GZAKGRPHOXGJHS-QAPCUYQASA-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 399.45, ALogP 2.04, HBA 4, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(Cl)ccc1OC
InChIKey: DWXKQXUYGSMPTF-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 534.03, ALogP 2.27, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CNc5nnc(N)s5)cc43)CC2)n(C)n1
InChIKey: GSVCDSJWTOEBDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 557.75, ALogP 4.87, HBA 10, HBD 3, PSA 115.84, QED 0.24
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
InChIKey: MPKFFZIONLBHKZ-IYBDJRMXSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 744.67, ALogP 6.45, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC2CCNCC2)cc1)NO
InChIKey: JEKIGUMFKBKJDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.48, ALogP 1.95, HBA 5, HBD 5, PSA 119.56, QED 0.24
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1
InChIKey: YLNAHFZSJOAKMA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: POOPWCAXWDEVRF-JTQLQIEISA-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 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc(N)nc2-c2ccco2)ccc1=O
InChIKey: KLQQNDZPIWTDSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 268.28, ALogP 1.68, HBA 6, HBD 1, PSA 86.94, QED 0.76
Compound (SMILES): C[C@@H](Sc1nncn1C)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: XNTZQLJWAOOITP-LLVKDONJSA-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 419.43, ALogP 4.24, HBA 6, HBD 0, PSA 63.91, QED 0.59
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccccc1F
InChIKey: CMDJAJYFXCBMBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.33, ALogP 2.45, HBA 7, HBD 2, PSA 111.86, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=N)N)NC1=O
InChIKey: MRIOJFYDHVABKG-BHEJXMHWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1492.74
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(=O)o2)cc1
InChIKey: CBTYUEOFKIDICE-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.54, HBA 4, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): O=c1cc(-c2ccccc2O)n2nc(CN3CCOCC3)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: PMZMTHKQISOZAM-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.9, ALogP 3.55, HBA 6, HBD 2, PSA 82.86, QED 0.51
Compound (SMILES): C[C@H]1CN(c2cccc(NC(=O)c3ncc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C[C@H](C)O1
InChIKey: AWRVITBYWWGEFW-OALUTQOASA-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 = 109.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 509.66, ALogP 3.3, HBA 9, HBD 3, PSA 115.74, QED 0.52
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(F)c(Cl)c(F)c4)C3)n2)CC1
InChIKey: ZUQVWIKXIKKIGO-KRWDZBQOSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 546.03, ALogP 3.65, HBA 8, HBD 3, PSA 105.31, QED 0.39
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: LRGILUKKMWWYGX-GYCJOSAFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 627.48, ALogP 6.34, HBA 8, HBD 1, PSA 110.83, QED 0.28
Compound (SMILES): Cc1noc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)n1
InChIKey: DVSYCSAICZFPOQ-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 440.43, ALogP 4.75, HBA 4, HBD 2, PSA 83.81, QED 0.47
Compound (SMILES): COC[C@H](NC(=O)C1(C(F)(F)F)CCCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccc(OC)cc1
InChIKey: CNJZOXXFZPIUTJ-FHWLQOOXSA-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 597.55, ALogP 3.38, HBA 6, HBD 3, PSA 122.83, QED 0.32
Compound (SMILES): O=C(O)CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
InChIKey: GTFCZHOGJFHOEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.83, ALogP 4.13, HBA 6, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2[nH]c(N)nc(=O)c2c1
InChIKey: RUTIMVOEBJJVFP-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.4, ALogP 2.37, HBA 6, HBD 5, PSA 124.26, QED 0.47
Compound (SMILES): CCn1c(-c2cccc(F)c2F)c(C#N)c2c(N)nc(C)nc21
InChIKey: KZKHIOSNPYLOFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 313.31, ALogP 3.16, HBA 5, HBD 1, PSA 80.52, QED 0.79
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1C#N
InChIKey: BMTJDOUSNRGOFM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of MTA-bound human PRMT5 co-complexed with MEP50 using biotin labelled histone H4 peptide (1 to 15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.39, ALogP 2.32, HBA 6, HBD 2, PSA 113.38, QED 0.58
Compound (SMILES): CC(=O)N(C)CCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: LHQWCKDTMDEETF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.85, ALogP 2.1, HBA 4, HBD 1, PSA 61.34, QED 0.92
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: OSMGUYQPLQWZTC-NDEPHWFRSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.6, ALogP 5.14, HBA 8, HBD 3, PSA 154.95, QED 0.15
Compound (SMILES): O=C(NCc1ccc2cc(CNC3CCCCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: RZUUNIWZRJYVFZ-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 429.52, ALogP 3.53, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): F[C@@H]1CNCC[C@H]1c1cc2nc(Nc3cnn([C@@H]4CC4(F)F)c3Cl)ncc2cc1Cl
InChIKey: XPCLGLVFKHJNHZ-OWRWGESLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage clamp assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 457.29, ALogP 4.87, HBA 6, HBD 2, PSA 67.66, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: DMZLRPBMBWXKNG-KMDFBNFPSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 745.88, ALogP 0.86, HBA 10, HBD 5, PSA 219.74, QED 0.23
Compound (SMILES): N[C@@H]1C[C@H](C(=O)O)[C@@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
InChIKey: JVFPXXORCCXQLQ-RNJDCESWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.52, ALogP 6.8, HBA 3, HBD 3, PSA 100.62, QED 0.27
Compound (SMILES): Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1S(=O)(=O)C(C)C
InChIKey: XUEOGRXZNHYDQY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 556.63, ALogP 4.56, HBA 6, HBD 1, PSA 102.31, QED 0.44
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)Cc2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2)cc1OC
InChIKey: CORHJTPMSJPFRV-GIWKVKTRSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 720.65, ALogP 6.95, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: IENUWFFMHHGDNH-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(S(C)(=O)=O)C1
InChIKey: HGYPUOVBCGXWLU-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 589.64, ALogP 3.29, HBA 8, HBD 0, PSA 97.63, QED 0.42
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCOC(=O)CCNC(=O)c1ccc(CO/N=c2/ccn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2C)cc1
InChIKey: YWJYTCRFTNGQBV-FYFDTMPBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 664.5, ALogP -1.14, HBA 14, HBD 6, PSA 257.67, QED 0.08
Compound (SMILES): Nc1ccc2ccc(OC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: BWLNQHCIWKVJHG-WTMJQUOKSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 406.45, ALogP 1.51, HBA 9, HBD 4, PSA 145.33, QED 0.4
Compound (SMILES): CC(C)(CO)Nc1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: DCQKTIIJEWMDOZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 482.63, ALogP 3.47, HBA 8, HBD 5, PSA 122.64, QED 0.37
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2cccc(S(N)(=O)=O)c2)c1C#N
InChIKey: WPIHMGHHYBVGPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 546.47, ALogP 4.6, HBA 8, HBD 2, PSA 138.83, QED 0.24
Compound (SMILES): O=S1(=O)NCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIKey: HYRGFBOPKUXCDZ-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 = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 457.54, ALogP 1.79, HBA 9, HBD 3, PSA 124.75, QED 0.4
Compound (SMILES): CC(C)COc1ccc(/N=c2\[nH]c(=O)n(C[C@H](C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIKey: YTLKULNXRWSLPX-INIZCTEOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Human P2X3 Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 96-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 10% BSA, and 0.08% Pluronic F-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), each well was added with 40 μL of this buffer. The plate was placed in High-Throughput Screening System FDSS 3000 (Hamamatsu Photonics K.K.). Measurement of fluorescence intensity by FDSS 3000 was started, and 40 μl, of DMSO solutions containing different concentrations of the test, compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1.% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 50 nM ATP solution (50 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 3 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement. The 50% inhibitory concentration (IC50) was calculated under the assumption that the specific maximum fluorescence intensity without test compound is 0% inhibition and that the specific maximum fluorescence intensity when the dilution buffer was added in place of ATP solution is 100% inhibition, to evaluate the inhibitory activity of the test compound. FDSS software (Hamamatsu Photonics K.K.) was used for calculation of the specific maximum fluorescence intensity. IC50 was calculated using Microsoft Excel (Microsoft Corporation) and Ltd.).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.96, ALogP 3.03, HBA 7, HBD 2, PSA 118.68, QED 0.48
Compound (SMILES): N#Cc1cccc(-n2[se]c3ccccc3c2=O)c1
InChIKey: YBBUYAXWKCBAIE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 299.19
Compound (SMILES): CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: IWQHTWBVKLPSOA-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 469.6, ALogP 4.4, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)CC)cc3)cc(OC(C)C)c2)n1)OCC
InChIKey: ZLEHPGWPTWVVKN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 579.61, ALogP 5.73, HBA 10, HBD 1, PSA 135.05, QED 0.24
Compound (SMILES): O=C(NC1CC1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: RDCSFKPLLCCMQM-UHFFFAOYSA-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 = 93.99 nM (pChEMBL 7.03000020980835)
Descriptors: MW 435.45, ALogP 2.94, HBA 7, HBD 4, PSA 103.86, QED 0.53
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(C(F)(F)F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: AZZPHHIPMVTBJD-XLIONFOSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 449.4, ALogP 2.9, HBA 3, HBD 4, PSA 94.22, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccncc1
InChIKey: ZQFWRYVAFXRGNA-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 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 273.3, ALogP 2.66, HBA 5, HBD 1, PSA 88.48, QED 0.77
Compound (SMILES): COc1nc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)cc2ccccc12
InChIKey: UZNXZEGMIKLXJL-AWEZNQCLSA-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 419.51, ALogP 4.48, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): COc1cc(C#Cc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: COIQBHDDMAVQSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.71, ALogP 3.75, HBA 9, HBD 1, PSA 126.43, QED 0.29
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc([S+](C)[O-])c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: PIVMNJVZTGSCPY-LSLLVVCHSA-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 552.78, ALogP 5.38, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: GACBNYNTXZICHR-JMZICWNOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 503.81, ALogP 5.49, HBA 5, HBD 3, PSA 111.45, QED 0.21
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(N3CCS(=O)(=O)CC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: GWWJADFEVBSWOV-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 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 528.68, ALogP 2.53, HBA 9, HBD 3, PSA 127.76, QED 0.5
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4cn(C(=O)OC(C)(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: GZSKOLKSWGRKHV-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.65, ALogP 5.08, HBA 10, HBD 1, PSA 101.3, QED 0.35
Compound (SMILES): CCC(=O)N(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: KNCGTLKVTYQULV-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.49, ALogP 3.25, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cnccn1
InChIKey: PQBCXGGOPHGSSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.25, HBA 7, HBD 1, PSA 110.2, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@H]3CCCNC3)nc12
InChIKey: OVUNCUIZEBAAGC-HNNXBMFYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 3, HBA 8, HBD 3, PSA 95.82, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ULLGJWBOOIOLBR-JJDCJYGQSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1449.67
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: LFXDFXFTOFPLSX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.32, ALogP 3.5, HBA 3, HBD 4, PSA 86.02, QED 0.34
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCCC(C(F)(F)F)C1
InChIKey: ARVMMQQWUXFKLK-JHJMLUEUSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.44, ALogP 2.84, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): Cn1cc(Nc2nccc(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIKey: JEFDPWLFTMLOIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.06, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC4)nc(C4CC4)n3)c2)COC1
InChIKey: AFZGIWNMLPDERM-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 459.55, ALogP 2.45, HBA 8, HBD 1, PSA 98.06, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: MAUOTQBGFLLRQA-HXUWFJFHSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 528.68, ALogP 3.01, HBA 8, HBD 2, PSA 112.07, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OCc5cccnc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: HBZSILJRRIYUAP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 735.8, ALogP 6.28, HBA 12, HBD 1, PSA 146.73, QED 0.15
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(Br)c4ccccc34)c3c(N)ncnc32)CC1
InChIKey: UGPVHLGNDBDCEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 548.49, ALogP 4.49, HBA 7, HBD 1, PSA 93.17, QED 0.26
Compound (SMILES): O=C(C(O)c1cccc(N2CCNC(C(F)F)C2)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: IOZQSBFLKJZIEP-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.62, ALogP 1.38, HBA 8, HBD 2, PSA 111.65, QED 0.5
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC[C@H]3C)ccn2)c1
InChIKey: BXYDSKDWUOYCDV-CVEARBPZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.94, HBA 7, HBD 1, PSA 93.01, QED 0.57
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-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 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): CC(O)CN(CCO)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FBHWZMHUUPZGLY-QBIRGWOPSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 446.47, ALogP 3.95, HBA 3, HBD 3, PSA 76.56, QED 0.51
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C(F)(F)F)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: LMGCHBMHNAGUPM-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 588.91, ALogP 5.76, HBA 8, HBD 4, PSA 141.74, QED 0.22
Compound (SMILES): C#CCn1nc(/C=C/c2ccccc2)oc1=O
InChIKey: FYGFFSPTNNICOE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 226.24, ALogP 1.64, HBA 4, HBD 0, PSA 48.03, QED 0.75
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYBZZHCSUTUENN-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.08, ALogP 4.24, HBA 3, HBD 1, PSA 103.72, QED 0.49
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@](C)(=N)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: SCTWDFMNCMZAMM-STQSFFJQSA-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 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 483.64, ALogP 3.97, HBA 7, HBD 2, PSA 98.62, QED 0.67
Compound (SMILES): O=C(O)Cn1nc(Cc2nc3cc(Cl)c(OCC4CC4)cc3[nH]2)c2ccccc2c1=O
InChIKey: YBCUJJSURRGCKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.87, ALogP 3.39, HBA 6, HBD 2, PSA 110.1, QED 0.46
Compound (SMILES): Cc1c(C(O)c2ccccc2)ncc2c1CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIKey: ZXQKVUUPTDYYPQ-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 447.52, ALogP 3.83, HBA 6, HBD 1, PSA 96.53, QED 0.5
Compound (SMILES): COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCCN(C)C
InChIKey: VAYKCLDESJOPSX-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 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 389.5, ALogP 2.74, HBA 6, HBD 2, PSA 80.65, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C(C)(C)C)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: MVTUVUPPNYHVEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 514.59, ALogP 4.37, HBA 9, HBD 2, PSA 120.26, QED 0.25
Compound (SMILES): O/N=C(\Nc1cccc(Br)c1)c1ccc(Cl)s1
InChIKey: DKWLMOJOAGADJF-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 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 331.62, ALogP 4.41, HBA 3, HBD 2, PSA 44.62, QED 0.37
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(N)(=O)=O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGTZZVOWEZGCKD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1021.39
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)n1
InChIKey: UGQGIVWUNUIQNN-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 441.6, ALogP 4.42, HBA 5, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(C(=O)O)cc2)nc1C
InChIKey: CLRMEXVRQHFWCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9