lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
InChIKey: HFSWCNDZVPIIOF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 691.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 537.55, ALogP 5.1, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): CC(Cc1ccnc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: AQWYNSIVMCPWIR-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 using human HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 407.35, ALogP 3.29, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): Cc1ccn(C(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)n1
InChIKey: WLSCYTZXIQSDLZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 408.89, ALogP 4.91, HBA 4, HBD 1, PSA 67.23, QED 0.65
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1
InChIKey: AGJYNAQBTFSPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.33, ALogP 2.22, HBA 4, HBD 2, PSA 61.27, QED 0.89
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of wild-type human partial length MER (R557 to L884 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 257.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: ARRVBLHOZYTNSM-IUFJOMBNSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) by calcium release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in HEK293FT cells assessed as inhibition of AVP-induced calcium release by Aequorin based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): N#C/C(=C\c1cccc(-c2cccc3[nH]ncc23)c1)C(N)=O
InChIKey: LZECOFRPCLZCOI-MDWZMJQESA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 288.31, ALogP 2.62, HBA 3, HBD 2, PSA 95.56, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
InChIKey: HFSWCNDZVPIIOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.55, ALogP 5.1, HBA 7, HBD 2, PSA 115.21, QED 0.28
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1
InChIKey: AGJYNAQBTFSPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.33, ALogP 2.22, HBA 4, HBD 2, PSA 61.27, QED 0.89
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q8BRU6
Assay: Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 8 mins
Measurement: IC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressing tTA-dependent luciferase reporter and beta arrestin 2-TEV fusion gene assessed as beta arrestin recruitment incubated for 22 hrs by Tango assay
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 257.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl
InChIKey: ARRVBLHOZYTNSM-IUFJOMBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Qpatch clamp assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7A receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR receptor expressed in HEK293FT cells incubated for 30 mins by beta-arrestin recruitment assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) by calcium release assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal His6-tagged human KIT T670I mutant (551 to 934 residues) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 1518 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1
InChIKey: AGJYNAQBTFSPHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 259.33, ALogP 2.22, HBA 4, HBD 2, PSA 61.27, QED 0.89
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q8BRU6
Assay: Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 8 mins
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
InChIKey: MFUWRMRKXKCSPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressing tTA-dependent luciferase reporter and beta arrestin 2-TEV fusion gene assessed as beta arrestin recruitment incubated for 22 hrs by Tango assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 257.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)CN2CCCc3ccccc32)ccc1Cl
InChIKey: MMGNCOIFIVYOIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.85, ALogP 2.62, HBA 4, HBD 1, PSA 80.47, QED 0.85
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GXFFZTMASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C
InChIKey: AOPORIRPXVMWSL-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor expressed in HEK293FT cells incubated for 30 mins by beta-arrestin recruitment assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 531.69, ALogP 4.2, HBA 6, HBD 2, PSA 85.74, QED 0.49
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(CC3CCCC3)c2n1
InChIKey: XKCCGMYJZWDKCH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.63, ALogP 3.81, HBA 8, HBD 1, PSA 92.07, QED 0.6
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: OFXSSUCHCSBXFS-GWCFXTLKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7A receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.36, ALogP 2.9, HBA 3, HBD 1, PSA 41.04, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)ccc1Cl
InChIKey: GQFZORNDUUPFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.74, ALogP 1.07, HBA 5, HBD 1, PSA 95.05, QED 0.85
Compound (SMILES): Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIKey: DWYRIWUZIJHQKQ-SANMLTNESA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 <= 0.1 nM (pChEMBL 10)
Descriptors: MW 498.57, ALogP 2.61, HBA 10, HBD 1, PSA 106.29, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2-c2ccccc2)ccc1Cl
InChIKey: CUNWRSNMYCCCRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.84, ALogP 2.73, HBA 5, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)c2cc1C
InChIKey: FOUZNIKKWIYYLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.85, ALogP 2.84, HBA 5, HBD 1, PSA 95.05, QED 0.71
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
InChIKey: FJWPTBSBOVWCSS-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 313.35, ALogP 3.39, HBA 5, HBD 0, PSA 57.65, QED 0.58
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(Cc3cn(-c4ccsc4C(=O)OC)nn3)c2n1
InChIKey: ZZOIXVRJVONVLW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.61, ALogP 1.82, HBA 14, HBD 2, PSA 140.8, QED 0.3
Compound (SMILES): CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): CCCc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc3nc(C)cc(C)c3c2n1
InChIKey: UQNSXMUYSZHSLG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2 cells co-expressing BCRP (unknown origin) assessed as effect on pheophorbide A accumulation pre-incubated for 20 mins followed by pheophorbide A addition and measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 494.64, ALogP 5.2, HBA 7, HBD 0, PSA 58.79, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccccc1COc1cc(N)nc2[nH]nnc12
InChIKey: YNVHORBIBPVALL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human PMN leukocytes MPO peroxidation activity using H2O2 as substrate preincubated for 10 mins followed by H2O2 addition and measured for 15 mins by amplex red reagent based assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.35, ALogP 0.92, HBA 7, HBD 2, PSA 123.85, QED 0.73
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3cccnc3)c2)[C@@H](c2ccc(F)cc2)O1
InChIKey: AVGFRDZHGXFJLY-WOJBJXKFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5A transfected in HEK293 cells assessed as potentiation of L-glutamate-induced calcium release incubated for 10 mins by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 359.36, ALogP 3.54, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): COc1cccc(COc2ccc(C[C@H](NC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1
InChIKey: BZCRBIPZABYMNB-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 859.74, ALogP 7.22, HBA 11, HBD 2, PSA 185.17, QED 0.08
Compound (SMILES): COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OC
InChIKey: FPHWMOHUYYVZQR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells by filtration binding assay
Measurement: EC50 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.32, ALogP 3.11, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Br)cc1C(=O)OCC)c(=O)n2C
InChIKey: IUIXXBHHDXVGRB-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 85.48 nM (pChEMBL 7.070000171661377)
Descriptors: MW 557.45, ALogP 1.83, HBA 10, HBD 1, PSA 117.38, QED 0.36
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FYDIFWVTRCEPNY-RXIHNPDHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: MQRMBCNBCPQXQF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.49, ALogP 4.29, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): CCc1nc(NC(C)=O)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: IPWJPXDVFVWHMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 3.79, HBA 5, HBD 2, PSA 96.85, QED 0.53
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C(C)C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: DMQFSFUHIYNGQN-ARESDHNASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.67, ALogP 3.44, HBA 8, HBD 4, PSA 119.64, QED 0.44
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cc(OC)nnc2OC)c1
InChIKey: OYRYVUXUXOPILW-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.53, ALogP 2.01, HBA 8, HBD 3, PSA 142.98, QED 0.12
Compound (SMILES): Cl.Cl.O=C(Cn1cc(C(=O)NCc2ncccc2F)cn1)NCCc1nc2ccccc2[nH]1
InChIKey: NEHJLXVQVOUWKM-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.44, ALogP 1.58, HBA 6, HBD 3, PSA 117.59, QED 0.4
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(C#N)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: BQUVGFBXPQYTCL-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 406.4, ALogP 1.43, HBA 6, HBD 2, PSA 120.76, QED 0.8
Compound (SMILES): COc1cccc(OC)c1OCCNCC1OCCOC1(c1ccccc1)c1ccccc1
InChIKey: CXYPQOXXOHFDSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1A adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.55, ALogP 4.03, HBA 6, HBD 1, PSA 58.18, QED 0.47
Compound (SMILES): C#CCNCc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: SLRQRSNVMWWBMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 56230 nM (pChEMBL 4.25)
Descriptors: MW 332.45, ALogP 1.67, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): O=C1NCc2c1cccc2S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1
InChIKey: SCQAFRGMTOFXOV-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 448.55, ALogP 2.57, HBA 5, HBD 3, PSA 100.19, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(O)cc2)cc1
InChIKey: QVKWTEUSDBBUFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGH2 formation preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 2 mins by ELISA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.33, ALogP 0.68, HBA 7, HBD 2, PSA 123.99, QED 0.73
Compound (SMILES): CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC3CC3)cc21
InChIKey: KFGMYCVKXBHDEV-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of trimethylated biotinylated histone H3 peptide from recombinant human His-tagged SPIN1 (26 to 262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by peptide addition and measured after 1 hr by Alphascreen method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 405.54, ALogP 4.54, HBA 5, HBD 1, PSA 60.08, QED 0.66
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CC(O)C1
InChIKey: HOLIWLQPOWDPPG-AGOCETDLSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.5, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: YQCGBJZBXXIKFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.53, ALogP 4.02, HBA 7, HBD 3, PSA 91.41, QED 0.5
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3ccc(NC(=O)c4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: WCIPPBNSBLKDFW-OCKHKDLRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 541.38, ALogP 4.44, HBA 8, HBD 2, PSA 121.72, QED 0.44
Compound (SMILES): CC(C)Oc1ccc(N2CCC(c3n[nH]c4c3[C@H](C(F)(F)F)[C@H](O)C(=O)N4)CC2)nc1
InChIKey: OFVYUZAZOTWPEL-RDJZCZTQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.44, ALogP 2.93, HBA 6, HBD 3, PSA 103.37, QED 0.68
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)OCCNC4=O)n2)cc1
InChIKey: IARWHBZLMSAVBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.54, ALogP 2.3, HBA 7, HBD 2, PSA 127.51, QED 0.59
Compound (SMILES): Cc1c(N2CCCC(C)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: GNGMWMWMWASHSF-VXLWULRPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.55, ALogP 3.58, HBA 6, HBD 1, PSA 73.26, QED 0.6
Compound (SMILES): CCC1SCC(=O)N1c1c(C#N)c2n(c1C(=O)Nc1ccc(Cl)cc1)CCC2
InChIKey: ZTVIHGRUQNQRLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.92, ALogP 4.03, HBA 5, HBD 1, PSA 78.13, QED 0.82
Compound (SMILES): CN(C(=O)CNS(=O)(=O)c1cccc2ccccc12)C1CCS(=O)(=O)CC1
InChIKey: JYHWGBFZBOSYBY-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 1.15, HBA 5, HBD 1, PSA 100.62, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BIPLDEJUMAUJDD-CNGTZZTQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs by liquid scintillation counter
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 831.03, ALogP -0.76, HBA 10, HBD 12, PSA 335.27, QED 0.03
Compound (SMILES): NC(=S)c1ccc2cc[nH]c2c1
InChIKey: LHLODSWIVCZDPI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.24, ALogP 1.8, HBA 1, HBD 2, PSA 41.81, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cn[nH]c2C(C)(C)C1
InChIKey: KTJZXUZVDHAVAI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at recombinant human LXRbeta-LBD expressed in Escherichia coli BL21 (DE3) assessed as peptide D22 recruitment fluorescence polarization binding assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 251.33, ALogP 2.44, HBA 3, HBD 1, PSA 58.22, QED 0.77
Compound (SMILES): COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1C(=O)OC
InChIKey: KFEFHMVOAPOFSO-CVBYOTHMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B RNA dependent RNA polymerase in HCV 1b Con1 infected in human Huh5-2 cells assessed as reduction in viral RNA replication measured after 3 days by luciferase reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.57, ALogP 3.51, HBA 6, HBD 1, PSA 102.37, QED 0.59
Compound (SMILES): CCCC1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: WVIVMHWAIUDLAY-UNNZLRDNSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of purified human proteinase 3 using MeOSuc-AAPV-MCA as substrate by fluorescence based assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1395.63
Compound (SMILES): COc1ccc([C@H]2c3cccc(c3O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)C[C@@H]2C)cc1
InChIKey: UTJNTRFFXLUTGA-KLSPPNSWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 48 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 638.8, ALogP 6.33, HBA 8, HBD 3, PSA 138.57, QED 0.25
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: AOBVTAYDTPJUBO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.55, ALogP 3.13, HBA 8, HBD 1, PSA 117.32, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCN1CCCC1)c1ccccc1F
InChIKey: LQCUHXFMIRQGKJ-UHFFFAOYSA-N
Target: B-cell lymphoma 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20749
Assay: Inhibition of FLAG-tagged Bcl-3 (unknown origin) expressed in HEK293 cells assessed as reduction in Bcl3 binding to its cognate protein partner NFKB1 (p50) incubated for 24 hrs by indirect sandwich ELISA
Measurement: IC50 = 10410 nM (pChEMBL 4.980000019073486)
Descriptors: MW 341.39, ALogP 2.86, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCN1CCC(Nc2cc(-c3ncnc4c3CN(c3cnc(OC)c(C)c3)CC4)ccn2)CC1
InChIKey: YDIOYIKLGMGEOU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 459.6, ALogP 3.71, HBA 8, HBD 1, PSA 79.3, QED 0.6
Compound (SMILES): COc1cc2c(cc1O)C1Cc3cc(OC)c(OC)cc3CN1CC2
InChIKey: YCBKBUUDECGKKX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)N3C(=O)OC(C)(C)C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IYKCPNLCTOXSJZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.53, ALogP 2.13, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): Nc1ccc2c(-c3ccc4ccnc(N)c4c3)cn(CCC(F)F)c2c1
InChIKey: XKPSSMLODVNLQS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.39, ALogP 4.68, HBA 4, HBD 2, PSA 69.86, QED 0.52
Compound (SMILES): CCC(C)(CN)c1cccc(-c2ccnc3[nH]nc(Cl)c23)c1
InChIKey: WOYVNPWMXAUALO-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 314.82, ALogP 3.9, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZELNRPIUOURYNP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.4, ALogP 1.97, HBA 8, HBD 1, PSA 125.67, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CC[C@H]3CN(C(=O)OC(C)(C)C)[C@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FDUCVYURCMBBOF-YOEHRIQHSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.5, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.63
Compound (SMILES): CCCC(=O)OC[C@H](C)CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c1cc(C(=O)O)c(O)c2O
InChIKey: RXVAWCRJSSCUDZ-TWMKSMIVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B preincubated for 10 mins followed by protein addition using pNPP substrate
Measurement: IC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.55, ALogP 5.56, HBA 5, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(Cc3cn(C)c4ccccc34)c(C(C)C)c3ccccc32)cc1
InChIKey: XHJJQKJCZOCMFJ-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9 in HepG2 cells incubated for 48 hrs by AlphaLISA assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.61, ALogP 6.39, HBA 4, HBD 0, PSA 44, QED 0.31
Compound (SMILES): O=C(c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12)C1CC1
InChIKey: GAAMGQQZUUWXOM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.79, ALogP 5.07, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: CLKZDZYGBHNPSM-AWEZNQCLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.47, ALogP 2.56, HBA 7, HBD 2, PSA 78.86, QED 0.72