lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3)s2)cc1OC
InChIKey: TVXXBTHJBOIRBM-HXVHZXKXSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): COCCOCCOc1cc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4C(C)C)nc2cc1F
InChIKey: KHWWVAVHHRPPQY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human CDK12 (696 to 1082 residues) /cyclinK (1 to 300 residues) using ac-YSPTSPpSYSPTSFpS-YSPTSPpSY-[PEG2]-RR-amid peptide as substrate in presence of ATP measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 236.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 528.59, ALogP 2.91, HBA 11, HBD 2, PSA 124.47, QED 0.27
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4cc[nH]n4)ccc23)c1
InChIKey: HHPGVNRWXBRSAN-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 431.57, ALogP 4.63, HBA 5, HBD 3, PSA 80.89, QED 0.39
Compound (SMILES): CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3c(ccn3Cc3cccc(F)c3)c2)c(F)c1
InChIKey: CCDOANRIHKKFHY-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.53, ALogP 4.44, HBA 4, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3occc3c2=O)C2(CCCC2)C1
InChIKey: GXENTMODMCTXPH-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 454.61, ALogP 4.72, HBA 5, HBD 1, PSA 75.68, QED 0.71
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIKey: PPPPZTZUYGNFRJ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.73, ALogP 3.57, HBA 9, HBD 1, PSA 85.66, QED 0.3
Compound (SMILES): Cn1cc(C2CC2)c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)n1
InChIKey: XXHYPCDYDFKEGJ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.54, ALogP 0.34, HBA 9, HBD 1, PSA 127.09, QED 0.6
Compound (SMILES): NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: AFHREKLBYWNXHF-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 441.51, ALogP 1.3, HBA 6, HBD 1, PSA 102.17, QED 0.72
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CC5CCC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: PGEQODYZTXICEF-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 395.5, ALogP 2.43, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CCC[C@@H](COc1ccc(F)c(C(N)=O)c1F)Nc1ccc([N+](=O)[O-])c2nonc12
InChIKey: BUJJQAFTRAMDEK-VIFPVBQESA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 421.36, ALogP 3.17, HBA 8, HBD 2, PSA 146.41, QED 0.4
Compound (SMILES): C[C@@H](O)CNC(=O)N(C)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: LMZZDRZGAIXSEZ-VQCLRJIVSA-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 445.49, ALogP 4.77, HBA 2, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3C[C@H]4CC[C@@H](C3)N4)nc(OCC34CCCN3CCC4)nc12
InChIKey: FAKQXUSMRNQDHM-OYRHEFFESA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 559.09, ALogP 5.59, HBA 7, HBD 1, PSA 66.41, QED 0.34
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1
InChIKey: VURLRACCOCGFDB-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin) using SRSF1 Arg-Ser (RS) peptide (NH2-RSPSYGRSRSRSRSRSRSRSRSNSRSRSY-OH) as substrate incubated for 10 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.52, ALogP 5.33, HBA 6, HBD 1, PSA 74.5, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
InChIKey: WQODAFIADMIKMM-HZUWFINWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1443.67
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: XKUXPQSTSRIEPU-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 = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.6, ALogP 2.52, HBA 9, HBD 3, PSA 115.74, QED 0.55
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(C(F)(F)F)n3)nn12
InChIKey: DLHAKAQJEIGJHG-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.26, ALogP 1.98, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): Cc1cccc2cc(C(=O)N[C@H]3CC[C@H](NC(=O)CCN)CC3)[nH]c12
InChIKey: AEUGFQSECICIPH-SHTZXODSSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Binding affinity to SETD2 (unknown origin) by surface plasmon resonance
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 1.98, HBA 3, HBD 4, PSA 100.01, QED 0.67
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: LOJFWFFUKQLNAF-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 304.32, ALogP 4.43, HBA 3, HBD 0, PSA 45.91, QED 0.72
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@@H](C#N)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZDSSUWRIMDGIND-IVCQMTBJSA-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 562.52, ALogP 5.32, HBA 6, HBD 0, PSA 78.05, QED 0.38
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-SNVBAGLBSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](c3ccccc3)C(F)F)CC2)c(=O)cc1-c1ccccc1
InChIKey: BNFIZGAJUSNHOJ-SANMLTNESA-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 565.66, ALogP 4.79, HBA 5, HBD 1, PSA 82.85, QED 0.4
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)Cc2ccccc21
InChIKey: RJNRPEOPDMWAJZ-MSOLQXFVSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.54, ALogP 3.5, HBA 4, HBD 1, PSA 61.34, QED 0.71
Compound (SMILES): CC(=O)N1c2cc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)c(Br)cc2CC1C
InChIKey: GYODONVRJLUPNK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515.43, ALogP 5.13, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): O=C(NC1CC1)N1CCC(c2cnccc2-c2ccccc2)CC1
InChIKey: SIERYDZJRZQUEO-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.42, ALogP 3.8, HBA 2, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): Cn1nc(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2cnc4c(c2)OCCO4)C3)cc1C1CC1
InChIKey: GEUQIQXKAGOVMQ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.54, ALogP 0.34, HBA 9, HBD 1, PSA 127.09, QED 0.6
Compound (SMILES): N#Cc1cnc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)cc1OC1CCCC1
InChIKey: SWWHMPIRPAWCKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.43, ALogP 4.4, HBA 6, HBD 1, PSA 108.21, QED 0.68
Compound (SMILES): COc1ccccc1CCNC(=O)[C@H](N)Cc1c[nH]cn1
InChIKey: YBAQKHXCLRLKBX-CYBMUJFWSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 288.35, ALogP 0.65, HBA 4, HBD 3, PSA 93.03, QED 0.7
Compound (SMILES): O=C(OC1CN(C(=O)C2CC(c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)C1)C1CCOCC1
InChIKey: STGROCLUOFOJEG-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 512.53, ALogP 4.93, HBA 4, HBD 1, PSA 71.63, QED 0.49
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCC(=O)O)cc1C2=O
InChIKey: YJOMJKSEUJYXAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 429.48, ALogP 3.55, HBA 5, HBD 4, PSA 121.52, QED 0.44
Compound (SMILES): Cc1cc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc2n1Cc1cccc(F)c1
InChIKey: KFKAORAIOHHVSN-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.6, ALogP 6.16, HBA 4, HBD 1, PSA 68.17, QED 0.26
Compound (SMILES): C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: ONYYOXQBBGVBPH-VIFPVBQESA-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 446.21, ALogP 5.52, HBA 4, HBD 1, PSA 68.54, QED 0.54
Compound (SMILES): Cc1c(COc2ccc(CN[C@@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: OUEOAVHGVDLFGR-PMERELPUSA-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 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.6, ALogP 5.23, HBA 6, HBD 3, PSA 111.81, QED 0.23
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1ccccc1
InChIKey: JKCLIKHPRVEFSD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 298.39, ALogP 5.57, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): CCc1cccc(N2CCN(CCCCNCCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIKey: YXHFQYAAKKMELH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 561.21, ALogP 5.86, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: KJFXGMCOQYEOPF-GLCPWXLDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 3510.3
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccsc1
InChIKey: XACBDMWNRDDESN-UQCSYHANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 452.58, ALogP 2.82, HBA 6, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC2=O)NC1=O
InChIKey: HSBAAQZGIIKLRQ-YUPYSCENSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1509.8
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3cc(OC)ccc3Cl)c3c(N)ncnc32)CC1
InChIKey: BEVLXXFNNRJOIL-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 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484, ALogP 3.24, HBA 8, HBD 1, PSA 102.4, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(F)c(C(O)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c1
InChIKey: UBCYJABWTZBQRG-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 547.61, ALogP 1.41, HBA 8, HBD 1, PSA 108.85, QED 0.49
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C3CC3)cc(C(F)(F)F)n2)c1
InChIKey: WFTILDXTYWLQKY-CYBMUJFWSA-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 429.45, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(C)(CCO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: DDZIRLIORKWQHY-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 540.73, ALogP 5, HBA 7, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): COc1ccc(Cn2cnc([N+](=O)[O-])c2NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c2)cc1
InChIKey: PGDWJWUYKDOPGI-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 596.71, ALogP 6.07, HBA 9, HBD 2, PSA 122.4, QED 0.11
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2Cl)o1
InChIKey: SZIYJSDLQYLLSE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 341.79, ALogP 4.89, HBA 3, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): CC(=O)N1CCC(Cc2cccc3cnc(Nc4cnn(C)c4)nc23)CC1
InChIKey: JKWFMMCFOXZUIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.45, ALogP 2.91, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc3n(Cc3ccccc3)c2c1
InChIKey: VPFZDQAMRYSUKM-KDURUIRLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 536.63, ALogP 5.46, HBA 6, HBD 1, PSA 103.59, QED 0.32
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: LYJGBKYNTZGSLI-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 437.88, ALogP 4.43, HBA 6, HBD 4, PSA 107.62, QED 0.32
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(OC(F)F)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: WAZXJCCRJQZNHV-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.82, ALogP 4.65, HBA 6, HBD 2, PSA 98.83, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CCCC#CC#CCOC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: GUATXMAGLMDCPP-UTHITJIJSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.77, ALogP -0.28, HBA 7, HBD 5, PSA 189.03, QED 0.24
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1cccc(OC2CC2)c1C#N
InChIKey: WURTURAULAGILZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.45, ALogP 2.86, HBA 7, HBD 2, PSA 122.61, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: WNWGXEVGBHRIQN-WYMPLXKRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 1677 nM (pChEMBL 5.78000020980835)
Descriptors: MW 369.86, ALogP 3.52, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccccc3F)nn12
InChIKey: OXNIOEKTQFXWKJ-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 262.27, ALogP 1.71, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5C6CCCC5CC6)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: QNUKWMQCHXCWAS-NSOLWDIASA-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 569.6, ALogP 5.49, HBA 6, HBD 0, PSA 63.49, QED 0.37
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: HYSHDXYFKXZWNM-MYKRZTLLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 742.09, ALogP 4.76, HBA 7, HBD 4, PSA 160.13, QED 0.15
Compound (SMILES): CC(C)Nc1c(C(=O)NCCC2CCNC2)cnc2c1[nH]c1cc(C#N)ccc12
InChIKey: DXVOIROMKYILTR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 390.49, ALogP 3.14, HBA 5, HBD 4, PSA 105.63, QED 0.52
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C[C@H](c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: CUMYCCMITCZDHZ-JRSXUWQBSA-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 480.69, ALogP 5.13, HBA 3, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2cc(C(=O)O)ccc2Cl)o1
InChIKey: CKEZGFZETZHCNE-NVNXTCNLSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (981 to 1108 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 442.86, ALogP 5.31, HBA 6, HBD 2, PSA 136.93, QED 0.56
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CC(=O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: ZYRZDVCTSBJOQD-GZNVFMSSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Displacement of FITC-Ahx-PVPePYINQSVPKRK-NH2 from N-terminal His6-tagged human full length GRB2 (1 to 217 residues) expressed in Escherichia coli by fluorescence anisotropy assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 652.79, ALogP 4.05, HBA 5, HBD 5, PSA 167.69, QED 0.24
Compound (SMILES): O=C(CNC(=O)c1cccc(NC2=NCC(O)CN2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: AFMRFTWHQZRSLU-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 627.49, ALogP 2.12, HBA 8, HBD 7, PSA 181.25, QED 0.18
Compound (SMILES): CCCN(C)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: ZKQLNNVJKSTDGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.79, ALogP 4.12, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CCN(c2cc(Nc3cc(C(C)(C)C)n[nH]3)nc(Nc3ccc(CC(=O)NC4CC4)cc3)n2)CC1
InChIKey: QEBHLVKCNNGYBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 212.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 503.66, ALogP 3.56, HBA 8, HBD 4, PSA 114.1, QED 0.37
Compound (SMILES): CC1=C(C(=O)NCc2cn(C)cn2)[C@H](c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TUEMCTFTVJXVEJ-NRFANRHFSA-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 475.94, ALogP 3.92, HBA 8, HBD 3, PSA 109.37, QED 0.4
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@@](C)(=N)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: SCTWDFMNCMZAMM-JTYJAPAGSA-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 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 483.64, ALogP 3.97, HBA 7, HBD 2, PSA 98.62, QED 0.67
Compound (SMILES): O/N=C(\Nc1ccc(F)c(Br)c1)c1ccc(Cl)nc1
InChIKey: KCWDQWPSFACHSI-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 = 742.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.57, ALogP 3.88, HBA 3, HBD 2, PSA 57.51, QED 0.29
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC3)c12
InChIKey: SWIQZPLHNDMRJW-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.39, ALogP 3.08, HBA 5, HBD 3, PSA 85.94, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: LAGKMXGVLCDQDT-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.32, HBA 5, HBD 1, PSA 81.49, QED 0.93
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCC6(CC5)CCN(c5ccc(C7CCC(=O)NC7=O)cc5)CC6)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: NTHVTKVZITWROX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 887.08, ALogP 4.86, HBA 13, HBD 4, PSA 214.34, QED 0.09
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2ccc(/C(=N/O)Nc3cccc(Br)c3)s2)cc1
InChIKey: QDTSDVKHBVGAHS-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 = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 470.35, ALogP 4.95, HBA 5, HBD 4, PSA 109.54, QED 0.18
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: NSLPTCCCQMTGGM-IVCQMTBJSA-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 566.55, ALogP 5.11, HBA 6, HBD 0, PSA 57.5, QED 0.4
Compound (SMILES): O=C(NCc1ccc2cc(CNCC(F)(F)F)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WRFHLEVCIFBZAP-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 429.4, ALogP 2.76, HBA 5, HBD 3, PSA 91.29, QED 0.44
Compound (SMILES): CCCC(C)Nc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: FVFCHQHJLFVUMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 508.58, ALogP 6.53, HBA 9, HBD 2, PSA 125.11, QED 0.25
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)c(Cl)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: PZNSAIGWVULNGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 547.03, ALogP 4.53, HBA 8, HBD 1, PSA 97.44, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(NC[C@H](C)O)n1
InChIKey: YNGQOOIIBYMRFM-INIZCTEOSA-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 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 473.6, ALogP 2.61, HBA 8, HBD 3, PSA 124.52, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(Oc5ccncc5)ccc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2
InChIKey: ZSZDLTGWRNLYQW-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 721.77, ALogP 6.49, HBA 12, HBD 1, PSA 146.73, QED 0.16
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(C(=O)NCc4ccnc(Cl)c4)s3)cccc2s1
InChIKey: SKAFXNGFXPGQIG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.94, ALogP 4.71, HBA 5, HBD 2, PSA 85.08, QED 0.45
Compound (SMILES): O=C1CC(N2CCN(c3ncccn3)CC2)CN1c1ccc(N2CC[C@H](F)C2)cc1
InChIKey: CEUMDCGQJPQNNK-DIMJTDRSSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.5, ALogP 1.95, HBA 6, HBD 0, PSA 55.81, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: CHPXPHSTLAJPSK-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 1, PSA 72.26, QED 0.92
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](CCC4CCNCC4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ACUUAZBXPCUOGH-LNNXQNCSSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.5, ALogP 1.79, HBA 9, HBD 3, PSA 116.04, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: SNTVNRBNNVTVBW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.53, ALogP 3.64, HBA 9, HBD 1, PSA 109.26, QED 0.43
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: OAWZSUHVKPQVIU-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 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 726.68, ALogP 6.31, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): C[C@@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)ccn2)c1
InChIKey: KJWZYMYQBCZHEE-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 3.83, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCN=C=S)CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: WZISWEVVTOFFNK-GMKZXUHWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from rat brain membrane CB1 receptor assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 485.73, ALogP 7.31, HBA 5, HBD 2, PSA 62.05, QED 0.21
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc3cc(F)c(F)cc3c2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: DSXPSGZYWGYEKS-GMMLNUAGSA-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 537.61, ALogP 3.44, HBA 6, HBD 2, PSA 90.7, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1CC(=O)O
InChIKey: LOUKCDQIJJOKNZ-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 560.95, ALogP 4.4, HBA 9, HBD 4, PSA 170.25, QED 0.25
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O
InChIKey: KFPMYUKCDSHLRY-MPCDZSKCSA-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 564.53, ALogP 4.86, HBA 6, HBD 0, PSA 57.5, QED 0.41
Compound (SMILES): CN(c1ncnc2[nH]c3ccc(Br)cc3c12)C1CCCN(CCC#N)C1
InChIKey: NBAAVSLZMXPPFJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 6096 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.32, ALogP 3.69, HBA 5, HBD 1, PSA 71.84, QED 0.71
Compound (SMILES): CN(C(=O)Cn1ccnc1)C(c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ZFERZRHMRZTXQD-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.51, ALogP 4.71, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)OC)(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)O)cc2)c1=O
InChIKey: PGNRNVGHLCUHJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 615.71, ALogP 2.52, HBA 10, HBD 3, PSA 182.45, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)CC(C)(C)O)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: ZDOLGVCRCZIIHV-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 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 577.7, ALogP 4.2, HBA 8, HBD 2, PSA 115.73, QED 0.5