lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1
InChIKey: KTYWQIWONODXST-CWTRNNRKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Induction of CYP2C19 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 433.43, ALogP 2.89, HBA 6, HBD 1, PSA 86.27, QED 0.68
Compound (SMILES): C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: FSWFYCYPTDLKON-CMJOXMDJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity to human neutrophil elastase assessed as inhibition constant using Methoxysuccinyl-L-alanyl-L-alanyl-L-prolylL-valine p-Nitroaniline as substrate measured upto 120 mins by spectrophotometric analysis
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 626.46, ALogP 5.8, HBA 10, HBD 1, PSA 125.41, QED 0.27
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 0.5 hrs by fluorescence polarization assay based DNA trapping activity assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1
InChIKey: KTYWQIWONODXST-CWTRNNRKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Induction of CYP2D6 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 433.43, ALogP 2.89, HBA 6, HBD 1, PSA 86.27, QED 0.68
Compound (SMILES): C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: FSWFYCYPTDLKON-CMJOXMDJSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Binding affinity to human neutrophil cathepsin G assessed as inhibition constant using Succinyl-L-alanyl-L-alanyl-L-prolyl-Lphenylalanine p-Nitroaniline as substrate measured upto 120 mins by spectrophotometric analysis
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 626.46, ALogP 5.8, HBA 10, HBD 1, PSA 125.41, QED 0.27
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of PARP-12 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1
InChIKey: KTYWQIWONODXST-CWTRNNRKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Induction of CYP3A4 (unknown origin)
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 433.43, ALogP 2.89, HBA 6, HBD 1, PSA 86.27, QED 0.68
Compound (SMILES): C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: FSWFYCYPTDLKON-CMJOXMDJSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Binding affinity to human neutrophil proteinase 3 assessed as inhibition constant using Methoxysuccinyl-L-alanyl-L-alanyl-L-prolylL-valine p-Nitroaniline as substrate measured upto 120 mins by spectrophotometric analysis
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 626.46, ALogP 5.8, HBA 10, HBD 1, PSA 125.41, QED 0.27
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of PARP-11 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIKey: FSWFYCYPTDLKON-CMJOXMDJSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Binding affinity to human mast cell chymase assessed as inhibition constant using Succinyl-L-alanyl-L-alanyl-L-prolyl-L phenylalanine p-Nitroaniline as substrate measured upto 120 mins by spectrophotometric analysis
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 626.46, ALogP 5.8, HBA 10, HBD 1, PSA 125.41, QED 0.27
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N3A8
Assay: Inhibition of PARP-8 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP-7 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2NL67
Assay: Inhibition of PARP-6 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS-2 (unknown origin) pre-incubated for 30 mins before addition of NAD by chemiluminescent assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) pre-incubated for 30 mins before addition of NAD by chemiluminescent assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP-3 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O2
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34
InChIKey: DENYZIUJOTUUNY-MRXNPFEDSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP2 by fluorescence anisotropy assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.32, ALogP 2.08, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2n1
InChIKey: SDLDUDKFDXGWAV-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.89, ALogP 3.48, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1
InChIKey: NNSKRYOPSCFRHX-QKULBLGOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 576.71, ALogP 2.85, HBA 8, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c2C)cn1
InChIKey: OCDURLIAWKCBFY-IBGZPJMESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant human GAL4-fused RORgammat LBD (247 to 497 residues) transfected in HEK293T cells assessed as inhibition of RORgammat driven transcriptional activity incubated for 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.58, ALogP 3.34, HBA 7, HBD 1, PSA 95.73, QED 0.47
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
InChIKey: YBLXAPIGGCKBBZ-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 841.92, ALogP 5.87, HBA 15, HBD 2, PSA 227.69, QED 0.08
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C(=O)NCCN3CCCCC3)cc2)CC1
InChIKey: SSOCGQBBOOZHBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 373.54, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: PYMMLRQNCFARGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.91, ALogP 2.51, HBA 5, HBD 2, PSA 98.49, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cc([C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VEHUNPROUPYGMG-CHAFCVGSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1409.52
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(C)C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XEQNUFZLHATKSH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 566.18, ALogP 5.98, HBA 7, HBD 3, PSA 101.38, QED 0.17
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIKey: VODZTUQHGMHXRJ-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.51, ALogP 4.97, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c2cc[nH]c2c1=O
InChIKey: BIWUSHWRFMMMGV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 420.51, ALogP 2.32, HBA 5, HBD 2, PSA 81.57, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: BTMDJLDUVYTZBI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.44, ALogP 4.67, HBA 4, HBD 2, PSA 81.08, QED 0.58
Compound (SMILES): C[C@](O)(CNc1cc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: UVTAWSPFRLIBMN-INIZCTEOSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 125.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.33, ALogP 3.42, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): Nc1nccn2c(C#CCCCO)cnc12
InChIKey: AFMDNIYOHVNVED-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue cells assessed as inhibition of CL264-induced NFkappaB activation after 24 hrs using qunati-blue reagent by SEAP reporter gene-based spectrophotometric method
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 216.24, ALogP 0.44, HBA 5, HBD 2, PSA 76.44, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC2(CCNCC2)CC1
InChIKey: IYTHNIHFDXEHOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki > 39319 nM (pChEMBL 4.40500020980835)
Descriptors: MW 260.38, ALogP 2.67, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1c(Oc2nc(N)ns2)cc2c(c1C)[C@@H](CC(=O)O)OB2O
InChIKey: CXFHZAGALDYYDH-SECBINFHSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial beta lactamase TEM-1 after 5 mins
Measurement: IC50 <= 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 335.15
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(SCCO)c1cc(C(C)C)c(O)c(O)c12
InChIKey: UTSXGTYDVACZSY-KMXYETGPSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.59, ALogP 4.63, HBA 6, HBD 3, PSA 86.99, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: WUYRHUFIUFJVQU-XJUNAYMOSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Agonist activity at recombinant human GPR1 expressed in CHOK1 PathHunter cells assessed as beta-arrestin 2 recruitment incubated for 90 mins by luminescence assay
Measurement: EC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 2657.25
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)c[nH]c4n3)ccc2C2(CC2)C1
InChIKey: FWAVUQBDZHENIR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 478.38, ALogP 5.51, HBA 5, HBD 2, PSA 73.91, QED 0.41
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccccc3C)cn(C)c(=O)c2[nH]1
InChIKey: YHGHNENRTHFHIW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 493.59, ALogP 4.18, HBA 6, HBD 2, PSA 110.26, QED 0.4
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](CF)O[C@@H]2SC(N3CCC3)=N[C@H]12
InChIKey: SDGWDCUMNQRMGT-JGKVKWKGSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP -0.42, HBA 6, HBD 2, PSA 65.29, QED 0.67
Compound (SMILES): Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIKey: SBVBUGSOYHJGGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.43, ALogP 4.73, HBA 7, HBD 2, PSA 111.19, QED 0.39
Compound (SMILES): Cc1cc(C(c2ccccc2)c2ccccc2)sc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VRUNCHKXLMJQPQ-IBGZPJMESA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.59, ALogP 3.68, HBA 4, HBD 5, PSA 128.3, QED 0.18
Compound (SMILES): Cn1c2ccc(Br)cc2c2cc(-c3cccc(C(=N)N)c3)ccc21
InChIKey: XCMDJUFYPZWDDQ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 378.27, ALogP 5.05, HBA 2, HBD 2, PSA 54.8, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ZKMUSRULMSQRCU-LSUFHHKESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 3792.26
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YJEMXDJGZIOQLT-LWMCYQQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1651.9
Compound (SMILES): CC(C)OC(=O)c1cc(O)c(=O)c2c(O)c(O)c(F)cc2c1
InChIKey: SRLJPPCSRBEALM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1 peptide as substrate after 1 hr by microplate reader analysis
Measurement: IC50 = 7743 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.26, ALogP 2.02, HBA 6, HBD 3, PSA 104.06, QED 0.58
Compound (SMILES): CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: PUVVGIGIGIJDPB-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Inverse agonist activity at mouse CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-mediated cAMP accumulation after 5 mins by fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.5, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.68
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2ccc(Cl)cc2n1C
InChIKey: WHICMDXENPSQGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.98, ALogP 6.62, HBA 6, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: JSWYSKQHDOCKGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET L1195V mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 549.66, ALogP 4.74, HBA 10, HBD 1, PSA 97.54, QED 0.3
Compound (SMILES): COC(=O)c1c(NC(=O)N2CCN(C)CC2)sc2c1CCC2
InChIKey: UYSBRHRLAYYCDA-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue cells assessed as activation of SEAP incubated for 24 hrs by quanti-blue SEAP assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.42, ALogP 1.8, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XJFNXAGFIMODFB-VVYSMVTKSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 850.03, ALogP -1.75, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCn2ccc(NC(=O)Cc3ccccc3)nc2=O)nn1
InChIKey: BSVKBSSSPTWGTP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 496.57, ALogP 3.42, HBA 7, HBD 2, PSA 118.87, QED 0.31
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: ULVUJUFHRMWXTK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.51, ALogP 4.23, HBA 5, HBD 1, PSA 73.05, QED 0.73
Compound (SMILES): N=C1S/C(=C\c2ccccc2)C(=O)N1c1ccccc1
InChIKey: HDAHYTDRWQQMJA-NRJQLOSLSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 280.35, ALogP 3.74, HBA 3, HBD 1, PSA 44.16, QED 0.85
Compound (SMILES): CNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: AVFHBTODDUNHNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.61, ALogP 2.57, HBA 8, HBD 3, PSA 111.3, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(CN)c3)ccc2Cl)c1
InChIKey: CLEOVONGQOWYOP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 394.86, ALogP 4.85, HBA 5, HBD 3, PSA 89.27, QED 0.5
Compound (SMILES): COc1ccc(C(/C=C\CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: DFFBTJCCAWNPCR-XQRVVYSFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cell membranes preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 395.5, ALogP 4.19, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): C#CCOc1cnc(/C(F)=C/c2ccc(F)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)c2)cn1
InChIKey: MAJFETMMCMCMPJ-VBBNHBBTSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of C-terminal His6-tagged human BACE2 expressed in mammalian expression system preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.51, ALogP 2.87, HBA 7, HBD 1, PSA 107.53, QED 0.69
Compound (SMILES): CC(c1ccccc1)N1CCc2sc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2C1
InChIKey: SSFAJXRFMUPXKH-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.66, ALogP 4.02, HBA 5, HBD 2, PSA 55.81, QED 0.54
Compound (SMILES): COc1ccc(C(Cc2ccccc2)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: PVWKESNJTIPTNF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.51, ALogP 3.74, HBA 5, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(C)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: QGUQPODOBBASER-BPFZRZIUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2853.49
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)C(NC(=O)C(c1c(C(=O)O)[nH]c3cc(Cl)ccc13)N(C=O)Cc1ccc(OCc3ccc(Br)cc3)cc1)C2
InChIKey: GEKPZAJRCLIUJV-CAIWFWNLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 707.07, ALogP 7.89, HBA 4, HBD 3, PSA 111.73, QED 0.14
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4ccccc4)C3)cc2OC)cc1
InChIKey: VHQTYJLPGSGXOB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 401.51, ALogP 5.08, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4C#N)cc3)cc1)CC2
InChIKey: UZVOEPRLGDNYHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 526.59, ALogP 5.03, HBA 9, HBD 0, PSA 102.87, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1
InChIKey: LUDGTVZDWWMRCF-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 350.42, ALogP 4, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc3c(cnn3-c3ccc(C(=O)O)cc3)c2)c([N+](=O)[O-])cc1C
InChIKey: UXQNHNWPHKBBDY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.42, ALogP 4.84, HBA 5, HBD 1, PSA 98.26, QED 0.38
Compound (SMILES): CCN(CC)CCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21
InChIKey: FUJHPMAIPURDPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 4.99, HBA 3, HBD 0, PSA 21.06, QED 0.58
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RWHYHDHMBFGLOP-YDPTYEFTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human KISS1R expressed in CHO cells assessed as increase in calcium mobilization measured at 2 secs interval for 2 mins by fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 784.92, ALogP 0.8, HBA 7, HBD 12, PSA 280.11, QED 0.03
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccccc2)nc(-c2ccccc2)c2ccccc12
InChIKey: AKUAHLTULWSBQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 411.5, ALogP 6.51, HBA 3, HBD 1, PSA 59.42, QED 0.41
Compound (SMILES): CN1CCC(n2nccc2-c2cc(-c3cccnc3)n3ncnc(N)c23)CC1
InChIKey: MDSONNHEKXVBRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.45, ALogP 2.5, HBA 8, HBD 1, PSA 90.16, QED 0.59
Compound (SMILES): N#Cc1c(-c2ccncc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O
InChIKey: BBIVCCZBZNZDFY-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 364.39, ALogP 2.69, HBA 6, HBD 2, PSA 119.73, QED 0.53
Compound (SMILES): O=C(OC1C[N+]2(CCCc3cccc(Br)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: GDNBDHUSKYRNIZ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.5, ALogP 5.47, HBA 3, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: OSVHLUXLWQLPIY-KBAYOESNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 404.55, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.53
Compound (SMILES): CCC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: GPWBWUDEEQTNEP-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 475.56, ALogP 5.83, HBA 5, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): C/C(=C1/c2ccc(Cc3c(C4CC4)nc4cc(F)ccn34)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: QYYKQKYNIQLGNT-CVKSISIWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.52, ALogP 5.63, HBA 6, HBD 1, PSA 85.42, QED 0.34
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2c(O)ncnc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XOXCQJQSDXSEQL-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 597.65, ALogP 1.88, HBA 11, HBD 3, PSA 193.68, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: KCBAMQOKOLXLOX-BSZYMOERSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant full length human His-tagged MEK1 expressed in baculovirus expression system using ERK K52R dead variant as substrate preincubated for 20 mins followed by incubation with 33P-ATP addition for 2 hrs by hotspot kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1076.08
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3ccnn3C)o2)cc1OC
InChIKey: LXMFLYVFIITMSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 446.39, ALogP 4.72, HBA 8, HBD 0, PSA 84.43, QED 0.42
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3cccc(N4CCOCC4)c3)S2(=O)=O)C1
InChIKey: GRLXWPYORMXIGH-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 377.47, ALogP 0.45, HBA 6, HBD 0, PSA 80.12, QED 0.71
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCN(C)C)nc12
InChIKey: ATVDZMPSVWPAQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.61, ALogP 4.8, HBA 7, HBD 2, PSA 82.62, QED 0.28
Compound (SMILES): O=C(N[C@H]1CCc2ccccc2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIKey: BHGLFKVEJPVPQY-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of pDEST8HisGSTTev-tagged human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated with enzyme for 1 hr followed by ATP addition and measured after 5 hrs by ADP-Glo kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.41, ALogP 2.08, HBA 4, HBD 3, PSA 99.77, QED 0.66
Compound (SMILES): O=C(NO)c1cc(CCCOc2ccc(Cl)c(Cl)c2)on1
InChIKey: HSCMNANXAPEYNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.15, ALogP 3.11, HBA 5, HBD 2, PSA 84.59, QED 0.48
Compound (SMILES): Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
InChIKey: XLKQZRUVEDVWLN-INIZCTEOSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 559.09, ALogP 3.47, HBA 7, HBD 1, PSA 103.17, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Oc1cc(C(C)N(C)C)cc2cccnc12
InChIKey: YEEHGQKDLHKXGW-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit epsilon (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09660
Assay: Inhibition of rat brain cortex AChE using acetylthiocholine iodide as substrate incubated for 15 mins by spectrophotometry
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 315.42, ALogP 3.7, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCN(c2ccccn2)CC1
InChIKey: BEMZMXPLASVJTI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 416.5, ALogP 1.64, HBA 7, HBD 0, PSA 83.05, QED 0.75
Compound (SMILES): C=C[C@]1(C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]2[C@H](OC(=O)[C@H]2CN2CCC[C@H]2C(=O)O)[C@H]1C(=C)CO
InChIKey: OFDBWWHUPASCOH-QLEBMMEXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.54, ALogP 0.99, HBA 8, HBD 3, PSA 133.6, QED 0.34
Compound (SMILES): COc1ccc(Nc2c(-c3nc[nH]c3C)nc3ccc(Br)cn23)cc1
InChIKey: LURATXYOUWOIPA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 13.72 nM (pChEMBL 7.860000133514404)
Descriptors: MW 398.26, ALogP 4.55, HBA 5, HBD 2, PSA 67.24, QED 0.53