lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(C)c4onc(N)c34)cc2)c1
InChIKey: MQVDSHJTABUFES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 390.42, ALogP 5.48, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): O=[N+]([O-])OCCCCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GWQSPHDARHMRIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 414.55, ALogP 4.66, HBA 6, HBD 2, PSA 89.32, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: MIDUFBKQPOWGMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.4, ALogP 5.03, HBA 4, HBD 3, PSA 93.18, QED 0.48
Compound (SMILES): CN1C(=O)C2Nc3cccnc3C2N(C)C1=O
InChIKey: FISGPZSJKWVZJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 232.24, ALogP 0.44, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-XRJZGPCZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YXZVCZUDUJEPPK-ULCLHEGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 390.61, ALogP 5.6, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMRPGKVKISIQBV-BJMCWZGWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 316.49, ALogP 4.8, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): NC(=O)C(c1cccc(F)c1)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: NYTZBODQYAXXMZ-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 341.33, ALogP 3.92, HBA 1, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): CCC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]3[C@H]12
InChIKey: SVYIOPQTXNIERO-GHSVZRMMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.8, ALogP 6.48, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
InChIKey: MKACEWYAIJULOG-GNYGEYGVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase-mediated conversion of [3H]E1S to E1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.56, ALogP 4.22, HBA 4, HBD 1, PSA 93.18, QED 0.82
Compound (SMILES): NC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1cccc(F)c1
InChIKey: PZAMAMVNJOKHHZ-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.33, ALogP 3.92, HBA 1, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: YSKMCXYSGIKVAP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 4.77, HBA 5, HBD 2, PSA 96.45, QED 0.46
Compound (SMILES): COC(=O)c1ccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: ZAVGVZXHHNMZBM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 398.46, ALogP 5.37, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): CNC(=O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: PJNQBLFLEXJWHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.37, ALogP 3.64, HBA 5, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: JLOSAZNAGSFMTH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 364.4, ALogP 3.98, HBA 5, HBD 0, PSA 72.64, QED 0.59
Compound (SMILES): NC(=O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: PDPQOQQRPLUXKZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 320.35, ALogP 3.26, HBA 4, HBD 1, PSA 86.19, QED 0.71
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: PCPJODAODFMDER-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.36, ALogP 4.33, HBA 6, HBD 1, PSA 124.61, QED 0.47
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BEZAIONDLWDJAL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 393.36, ALogP 4.33, HBA 6, HBD 1, PSA 124.61, QED 0.47
Compound (SMILES): COC(=O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: DDTGMNHDXRCBBO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 335.36, ALogP 3.94, HBA 5, HBD 0, PSA 69.4, QED 0.5
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIKey: USYMWIOIMAPLKQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 6161 nM (pChEMBL 5.210000038146973)
Descriptors: MW 412.37, ALogP 5.74, HBA 4, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: DATLJQNYXBSTFB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 392.85, ALogP 5.68, HBA 4, HBD 3, PSA 93.18, QED 0.42
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCOCC1
InChIKey: NBCNLDUNNGODFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 621.7, ALogP 4.67, HBA 12, HBD 1, PSA 117.27, QED 0.24
Compound (SMILES): CCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: XKBIGLITSHIYJL-OXKMBYBQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 719.89, ALogP 3.33, HBA 6, HBD 8, PSA 198.53, QED 0.04
Compound (SMILES): O=[N+]([O-])OCCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NJRCJWGDCROWEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 372.47, ALogP 3.49, HBA 6, HBD 2, PSA 89.32, QED 0.36
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3ccc4cc(C)ccc4c32)cc1
InChIKey: FFMUDELSZJEJKF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 302.37, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): Clc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: WANOSZNOBPFLFO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1-mediated PGE2 production in microsomes of IL-1beta stimulated human A549 cells preincubated for 15 mins by RP-HPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.8, ALogP 6.19, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YWYQTGBBEZQBGO-BERLURQNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 320.52, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): Cc1ccc(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: BAOSLOOKYHKWIN-VXKWHMMOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.53, ALogP 4.27, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): CC[C@H]1C[C@@H]2CCCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@H]3[C@H]12
InChIKey: XPECMKJLGQJTSJ-JXNZKVSASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 495.77, ALogP 6.09, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@H]12
InChIKey: VUKZWUYSEFVTRB-OSWZUBHSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.61, ALogP 5.75, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
InChIKey: NTSPHKOMJMBWOU-NNKXXINSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase-mediated conversion of [3H]E1S to E1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 1, PSA 102.41, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: GVICQYOSVKMUNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.46, ALogP 4.86, HBA 6, HBD 1, PSA 85.45, QED 0.43
Compound (SMILES): O=C(O)c1cccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: FZVZQVHXUOGRPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 5.28, HBA 4, HBD 1, PSA 76.22, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KXGVEGMKQFWNSR-LLQZFEROSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: RCWLHVQRMWRNKS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.43, ALogP 4.77, HBA 5, HBD 2, PSA 96.45, QED 0.46
Compound (SMILES): NC(=O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: CKOMMIMQBBUKTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 336.35, ALogP 3.38, HBA 5, HBD 1, PSA 95.42, QED 0.67
Compound (SMILES): COC(=O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: LINBJSTXNHDJHF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 351.36, ALogP 4.07, HBA 6, HBD 0, PSA 78.63, QED 0.47
Compound (SMILES): N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: ITSLQBGAWSNDGU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 318.33, ALogP 4.15, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: RZKQXHCTXFUAPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 337.33, ALogP 3.98, HBA 5, HBD 1, PSA 89.63, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIKey: XUCMJNNOVBWXSL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 286.29, ALogP 3.13, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): O=C(O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: JWWVJILWRVKQOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 321.33, ALogP 3.86, HBA 4, HBD 1, PSA 80.4, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cccc(Br)c3)cc2)c2c(N)noc12
InChIKey: PUPCRRRSBUYJAD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 453.3, ALogP 5.49, HBA 5, HBD 3, PSA 102.41, QED 0.38
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(C(F)(F)F)o1
InChIKey: BXXGIXJALZAJTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 345.32, ALogP 5.18, HBA 3, HBD 0, PSA 43.1, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)cc1Cl
InChIKey: BHSOPYVVEZFHDB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.85, ALogP 5.38, HBA 5, HBD 3, PSA 102.41, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: YLNSEFZQVOPLSQ-VVLAOOFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 941.19, ALogP 6.41, HBA 6, HBD 8, PSA 207.4, QED 0.02
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN4CCN(C)CC4)c(F)c3)nc2n2c3ccccc3nc12
InChIKey: ATAXRSLEVBMIFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 592.68, ALogP 4.71, HBA 10, HBD 1, PSA 92.82, QED 0.29
Compound (SMILES): O=[N+]([O-])OCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IFIQVKGESREEDD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.44, ALogP 3.1, HBA 6, HBD 2, PSA 89.32, QED 0.39
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)c12
InChIKey: HANPZZPJLVHAHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 428.37, ALogP 5.62, HBA 5, HBD 3, PSA 102.41, QED 0.39
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1
InChIKey: WVNNQKBSDUJVPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.79, ALogP 6.33, HBA 1, HBD 1, PSA 28.68, QED 0.35
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4C(F)(F)F)nc3c3ccc(F)cc3c12
InChIKey: MAMAXAVBDDWYKF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.33, ALogP 5.38, HBA 2, HBD 2, PSA 61.54, QED 0.29
Compound (SMILES): O=c1[nH]cnc2c(CN3C(CO)CC3CO)c[nH]c12
InChIKey: ZZDOJITUEXBERC-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 264.29, ALogP -0.82, HBA 5, HBD 4, PSA 105.24, QED 0.58
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4Cl)ncnc32)cc1
InChIKey: LXSFCABPGHRETH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): NC(=O)C(c1ccc(F)cc1)(c1ccccc1F)c1ccccc1F
InChIKey: OHDYQIXWGRLRPZ-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.33, ALogP 3.92, HBA 1, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1F
InChIKey: KLTQMWUHJGOHPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.23, ALogP 5.49, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): COC(=O)c1cccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: VPCUJFFFBKBTBI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.46, ALogP 5.37, HBA 5, HBD 0, PSA 65.22, QED 0.39
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(C(F)(F)F)o1
InChIKey: OJLANTBOTIWRTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.32, ALogP 5.3, HBA 4, HBD 0, PSA 52.33, QED 0.56
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: JMOYVFIGVDVEHK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.46, ALogP 4.86, HBA 6, HBD 1, PSA 85.45, QED 0.43
Compound (SMILES): CN(c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: MMTONIVSBYCXLL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.59, ALogP 5.58, HBA 4, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncc(I)o1
InChIKey: QPIVKBAZLZSMGW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.22, ALogP 4.89, HBA 4, HBD 0, PSA 52.33, QED 0.42
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)C1CCCCC1
InChIKey: JIZPTVAFLRLRLH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.41, ALogP 4.69, HBA 4, HBD 1, PSA 81.47, QED 0.6
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncco1
InChIKey: LLQSCQSWBWHWLL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 293.32, ALogP 4.28, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccccc1
InChIKey: YOEJQISAJUSJNZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 348.36, ALogP 4.43, HBA 4, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1
InChIKey: RKXYRLSZCAAEPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 277.32, ALogP 4.16, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(I)o1
InChIKey: GVFGKWYINYIKAK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.22, ALogP 4.76, HBA 3, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: BKTRPBNJGGQIDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.64, ALogP 5.27, HBA 9, HBD 1, PSA 89.58, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCN1CCN(C)CC1
InChIKey: UOOYLPNPSPMGPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 604.72, ALogP 4.58, HBA 11, HBD 1, PSA 102.05, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCN1CCN(C)CC1
InChIKey: SEBJMEOEEFXHFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 634.74, ALogP 4.59, HBA 12, HBD 1, PSA 111.28, QED 0.24
Compound (SMILES): COc1ccc(CSCC(NC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: FOKUQYOQJZRZPH-IKPHAPBUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 842.08, ALogP 5.16, HBA 7, HBD 7, PSA 187.53, QED 0.03
Compound (SMILES): O=[N+]([O-])OCCCCCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KDYGCIXCFTVKNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.52, ALogP 4.27, HBA 6, HBD 2, PSA 89.32, QED 0.3
Compound (SMILES): COc1ccc(-c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3[nH]2)cc1
InChIKey: ADSNNYRCBVHWCE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.36, ALogP 4.37, HBA 3, HBD 2, PSA 70.77, QED 0.46
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4ccccc4Cl)nc3c3ccc(F)cc3c12
InChIKey: JYYPZVBYHBGFJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.78, ALogP 5.02, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4cccc(Cl)c4)nc3c3ccc(F)cc3c12
InChIKey: FXXDMZILWKTCLN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using PGH2 substrate by RP-HPLC method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.78, ALogP 5.02, HBA 2, HBD 2, PSA 61.54, QED 0.41
Compound (SMILES): Cc1ccc2c3c(ccc2c1)OC(=O)C[C@@H]3c1ccccc1
InChIKey: AGEXWKNLAHZFLZ-QGZVFWFLSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 288.35, ALogP 4.59, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1F)c1ccccc1F
InChIKey: JYLGTXBPFRKVJO-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JRGOZJLYUJJOJO-YHEMGIGTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.66, ALogP 3.25, HBA 5, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JREONYNGJLEEDW-HRNQFXIGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.74, ALogP 5.7, HBA 3, HBD 2, PSA 83.47, QED 0.46
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1Cl
InChIKey: NSSVWDQNBWBCFZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.69, ALogP 6.01, HBA 2, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-WFVDQZAMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde reduction
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ccc(CCC(=O)c3ncc(-c4cccc(C(=O)O)n4)o3)cc2)CC1
InChIKey: BEMCGHGHKHRNSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.57, ALogP 5.03, HBA 8, HBD 1, PSA 132.06, QED 0.41
Compound (SMILES): CN(c1ccc(NC(=O)c2ccc(C#N)cc2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: GTIMWAVSJMTZJC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.51, ALogP 3.79, HBA 5, HBD 1, PSA 99.5, QED 0.61
Compound (SMILES): CN(c1ccc(NC(=O)c2ccc3ccccc3c2)cc1OCc1ccccc1)S(C)(=O)=O
InChIKey: RAWGHIPYLQUDGH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.56, ALogP 5.07, HBA 4, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cccc(-c3nnn[nH]3)n2)o1
InChIKey: DJSDSCYFHLFABO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.46, ALogP 4.29, HBA 7, HBD 1, PSA 110.45, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CSCc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IZMABJSAEWWVAZ-QQCYDSABSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 812.05, ALogP 5.15, HBA 6, HBD 7, PSA 178.3, QED 0.03
Compound (SMILES): Cc1cc(-c2cc(OC(=O)C(C)(C)C)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: VMAYNHSQODIFFJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.1, ALogP 6.82, HBA 8, HBD 1, PSA 89.47, QED 0.19
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCN(C)C)cc3)nc2n2c3ccccc3nc12
InChIKey: MRZJQHJHMLBKTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 519.61, ALogP 4.88, HBA 9, HBD 1, PSA 89.58, QED 0.32
Compound (SMILES): O=[N+]([O-])OCCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZXUFVYAMHXGBOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 358.44, ALogP 3.1, HBA 6, HBD 2, PSA 89.32, QED 0.39
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(NCc4ccccc4F)ncnc32)cc1
InChIKey: GGWGFVATPFHJOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.83, ALogP 4.7, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BMSROUVLRAQRBY-YHEMGIGTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.6, ALogP 3.36, HBA 4, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): Cc1ccc2c3c(ccc2c1)OC(=O)CC3c1ccccc1
InChIKey: AGEXWKNLAHZFLZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant Sirt2 expressed in Escherichia coli BL21 by fluorescent deacetylase assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 288.35, ALogP 4.59, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): NC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: NEYVEJOLUVXNDA-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.33, ALogP 3.92, HBA 1, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): C[C@H]([C@H]1C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SPBCVLSZAPVLJN-PXLXNACCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 374.57, ALogP 5.72, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HSNPMXROZIQAQD-GBURMNQMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 563.78, ALogP 4.25, HBA 6, HBD 3, PSA 147.07, QED 0.35
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(F)cc1F
InChIKey: GASORINMDZETOC-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4)cc3)o2)n1
InChIKey: DTMAUMYLLOYMHM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 535.6, ALogP 5.12, HBA 9, HBD 0, PSA 121.06, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)o2)n1
InChIKey: VRDFKKZXXNERMV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.55, ALogP 5.51, HBA 6, HBD 1, PSA 96.53, QED 0.31
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)c12
InChIKey: ZTLCFWVRTDYRQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 380.35, ALogP 5, HBA 4, HBD 3, PSA 93.18, QED 0.47
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1N1CCN(C)CC1
InChIKey: WZMNAAQWSDHSHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.66, ALogP 4.7, HBA 10, HBD 1, PSA 92.82, QED 0.32
Compound (SMILES): Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: JMGXJHWTVBGOKG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 580.09, ALogP 7.09, HBA 8, HBD 1, PSA 89.47, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)Oc2ccc(Cl)c(-c3cc(C)c4nc(Nc5ccc(OCCN6CCCC6)cc5)nnc4c3)c2)cc1
InChIKey: JIXWHAJKXOZEJM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 594.12, ALogP 7.4, HBA 8, HBD 1, PSA 89.47, QED 0.14
Compound (SMILES): O=[N+]([O-])OCCNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YECKWNRTEHRPOA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.42, ALogP 2.71, HBA 6, HBD 2, PSA 89.32, QED 0.41
Compound (SMILES): O=C(CCO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FZBSIZBRWNKKOD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.45, ALogP 3.02, HBA 6, HBD 2, PSA 106.39, QED 0.37
Compound (SMILES): O=c1[nH]ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(F)cc3c12
InChIKey: CMQVWDQTOHJZLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 381.77, ALogP 5.16, HBA 2, HBD 2, PSA 61.54, QED 0.39
Compound (SMILES): C[C@H]([C@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SPBCVLSZAPVLJN-VNJSAVJGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): Nc1nsc2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: UKUBGLJCBLBBTL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.44, ALogP 6.21, HBA 4, HBD 3, PSA 80.04, QED 0.36
Compound (SMILES): C[C@H]([C@@H]1C[C@@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SPBCVLSZAPVLJN-DBECGCCJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): C[C@H]([C@@H]1C[C@H]1C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SPBCVLSZAPVLJN-SJVYPUOSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 404.59, ALogP 4.33, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): NC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1F
InChIKey: VDPKWHHLYDETTO-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.33, ALogP 3.92, HBA 1, HBD 1, PSA 43.09, QED 0.72
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(F)c(F)c1
InChIKey: ADMJNOLCZZLSIA-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: SCTZUZTYRMOMKT-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.34, ALogP 3.78, HBA 1, HBD 1, PSA 43.09, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: FCQRLHQHKFKTQE-HCTDMSSWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.62, ALogP 6.08, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc3)o2)n1
InChIKey: ALRPTAKEUYRQIL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.58, ALogP 5.9, HBA 6, HBD 1, PSA 96.53, QED 0.29
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCSCC5)cc4)cc3)o2)n1
InChIKey: VZFLZSAOYVIKAK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 513.62, ALogP 5.47, HBA 7, HBD 1, PSA 96.53, QED 0.29
Compound (SMILES): Cc1cc(-c2cc(OC(=O)C(C)C)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NJPLZQBOZXDHLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 546.07, ALogP 6.43, HBA 8, HBD 1, PSA 89.47, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: YOVVYZQRMCTYRU-JHZIWTGLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 721.93, ALogP 3.15, HBA 6, HBD 8, PSA 178.3, QED 0.03
Compound (SMILES): CC(=O)Oc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(OCCN5CCCC5)cc4)nnc3c2)c1
InChIKey: HFUIAGDZNOQJQQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 518.02, ALogP 5.8, HBA 8, HBD 1, PSA 89.47, QED 0.23
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12
InChIKey: BHJJWVDKNXABFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.64, ALogP 4.69, HBA 9, HBD 1, PSA 83.59, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OC
InChIKey: OSSISQQUQBLCRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 522.57, ALogP 4.97, HBA 10, HBD 1, PSA 104.8, QED 0.33
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)c12
InChIKey: HBQCSNGUYNULNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 396.81, ALogP 5.51, HBA 4, HBD 3, PSA 93.18, QED 0.43
Compound (SMILES): O=C(CO[N+](=O)[O-])NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XABKLWBYRPEVGJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 372.43, ALogP 2.63, HBA 6, HBD 2, PSA 106.39, QED 0.4
Compound (SMILES): CCCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: GQIZBYSOZMBSBW-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 4.32, HBA 3, HBD 1, PSA 32.7, QED 0.91