lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1
InChIKey: PXEZOJKTOICTIV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.98, ALogP 4.46, HBA 5, HBD 4, PSA 124.18, QED 0.28
Compound (SMILES): CCCCCCN(C)C(=O)CCCC/C=C\CCCCCCC(=O)O
InChIKey: XBXKWJAVFVEYCQ-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 13877 nM (pChEMBL 4.860000133514404)
Descriptors: MW 353.55, ALogP 5.57, HBA 2, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)c3nnc(-c4ccccc4N)o3)n[nH]2)cc1
InChIKey: LFYICFPKEFNMDP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.38, ALogP 3.27, HBA 6, HBD 3, PSA 122.72, QED 0.48
Compound (SMILES): Cn1nc(C(=O)NCCO)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: NXZVLIWBXMLTSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.41, ALogP 1.44, HBA 7, HBD 3, PSA 104.96, QED 0.63
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cc(-c3ccccc3)[nH]n2)o1
InChIKey: GXHQMVBAZHSXCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.35, ALogP 2.96, HBA 6, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCN(C)CC4)c3)nc1-2
InChIKey: WXCBCOGGWQFFHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.59, ALogP 2.57, HBA 8, HBD 2, PSA 91.21, QED 0.62
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2cccc3nsnc23)o1
InChIKey: UPJYVJFPLZSUIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 352.38, ALogP 2.25, HBA 8, HBD 2, PSA 119.82, QED 0.54
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2Cc3ccccc3C2)o1
InChIKey: HBIOAXZYDGYQPR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.01% Triton X-100
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.35, ALogP 2.22, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccc(Cn3cccn3)cc2)o1
InChIKey: KSSLPAARWLJEOL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.4, ALogP 2.49, HBA 7, HBD 2, PSA 111.86, QED 0.5
Compound (SMILES): COC(=O)C(C)(C)C1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SMPLMPJVQOYTOJ-ZHACJKMWSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat DHFR
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.61, ALogP 3.38, HBA 10, HBD 2, PSA 155.25, QED 0.32
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCOCC4)cc3)nc1-2
InChIKey: HVRRMJKBJSKZOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.57, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): CC(NC(=O)c1nnc(-c2ccccc2N)o1)C12CC3CC(CC(C3)C1)C2
InChIKey: NUFHQWAYHZSWDV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 366.47, ALogP 3.65, HBA 5, HBD 2, PSA 94.04, QED 0.81
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN(C)C)c3)nc1-2
InChIKey: BHEDZIRZEYUIFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.53, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.66
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccccc2N2CCOCC2)o1
InChIKey: NETWUXPBBNFJPR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 379.42, ALogP 2.09, HBA 7, HBD 2, PSA 106.51, QED 0.65
Compound (SMILES): CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIKey: XERSCIKBWOLVNC-CYFREDJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as p-nitrophenol production
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.48, ALogP 5.69, HBA 4, HBD 1, PSA 47.92, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
InChIKey: YWWJGAYIUGBLMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 526.65, ALogP 3.92, HBA 8, HBD 2, PSA 100.44, QED 0.39
Compound (SMILES): C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
InChIKey: JSPPDMSCDGJJOM-YDMRWXCBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.51, ALogP 5.13, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CCCCCNC(=S)NCCCC/C=C\CCCCCCC(=O)O
InChIKey: XZCDMUCBAMBZQK-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 356.58, ALogP 4.79, HBA 2, HBD 3, PSA 61.36, QED 0.21
Compound (SMILES): CCCCCNC(=O)NCCCCC#CCCCCCCC(=O)O
InChIKey: CFQZBGUYWSZYQK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 338.49, ALogP 4.07, HBA 2, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): CCCCCNC(=O)NCCCCCCC/C=C\CCCC(=O)O
InChIKey: YUYHEPLRNYDYLU-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.51, ALogP 4.63, HBA 2, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1
InChIKey: DLIGFKRUAOAIBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 586.65, ALogP 3.87, HBA 10, HBD 3, PSA 146.97, QED 0.31
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1-c1nc2ccccc2s1
InChIKey: FHJDRPJVZNDRHH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 454.52, ALogP 6.15, HBA 5, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1nnc(-c2cccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)c2)o1
InChIKey: MDUZGDMSORNVBL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.56, ALogP 5.18, HBA 8, HBD 1, PSA 97.98, QED 0.39
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: QELQPHOLOJTLJX-NRJACJQQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.41, ALogP -1.3, HBA 11, HBD 5, PSA 182.63, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CN1C
InChIKey: DWZBDSLQUMLXKH-WHUDRKENSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.48, ALogP -0.99, HBA 12, HBD 3, PSA 148.85, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCNC2)[C@@H](O)[C@H]1O
InChIKey: OFJQITMYJIEZGC-BAYCTPFLSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 352.42, ALogP -0.88, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: HMZMHYDSYWEFGN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 414.89, ALogP 2.52, HBA 5, HBD 2, PSA 96.85, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIKey: YHROPUVAJQYJSM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.55, ALogP 5.44, HBA 5, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1F
InChIKey: QQNZHDMOHGPUCF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.54, ALogP 5.58, HBA 5, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)CCO2
InChIKey: LJLFRNLUXXBYTE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 414.53, ALogP 4.76, HBA 6, HBD 1, PSA 68.29, QED 0.52
Compound (SMILES): NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FUSRAALGPJJIRO-QYVSTXNMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 340.41, ALogP -0.89, HBA 10, HBD 4, PSA 145.33, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1OC
InChIKey: ZWWBIKROGOOOOG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 446.58, ALogP 5.15, HBA 7, HBD 1, PSA 77.52, QED 0.44
Compound (SMILES): Cc1c(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)sc2ccccc12
InChIKey: QJQHADKGIWVELS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.61, ALogP 6.35, HBA 6, HBD 1, PSA 59.06, QED 0.35
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cc(C(F)(F)F)ccc4Cl)c3)ccnc12
InChIKey: MLVZYGLMGPHIKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.85, ALogP 5.5, HBA 6, HBD 1, PSA 85.59, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CS[C@H]2CCNC2)O[C@H]1n1cnc2c(NCCc3ccc(-c4ccccc4)cc3)ncnc21
InChIKey: GUQWGWJSVHHGHZ-AKIIDSJZSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 532.67, ALogP 2.86, HBA 10, HBD 4, PSA 117.35, QED 0.26
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIKey: WYPBVHPKMJYUEO-NBTZWHCOSA-M
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Competitive inhibition of rat recombinant CYP1A2 expressed in Escherichia coli assessed as inhibition of PHEN O-deethylation by dixon plot analysis
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIKey: POPXTQJORVQTRM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 410.51, ALogP 3.07, HBA 5, HBD 3, PSA 91.56, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1Cl
InChIKey: IUXMWTOPNXWEEG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.84, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)ccnc12
InChIKey: LAWNIAKHSWIXMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.42, ALogP 5.24, HBA 6, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): Nc1nc(NC(=O)c2cccnc2)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: KRFMWHLMAJRMIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.27, ALogP 1.87, HBA 8, HBD 2, PSA 150.07, QED 0.54
Compound (SMILES): COc1ccccc1CC(=O)Nc1nc(N)nc(-c2ccco2)c1[N+](=O)[O-]
InChIKey: IJFHXPZGVLQVJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 369.34, ALogP 2.42, HBA 8, HBD 2, PSA 146.41, QED 0.5
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(CCOC(C)=O)c(=O)c3c1O)CC2
InChIKey: BIFKUGYZBMMPSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 572.53, ALogP 2.64, HBA 12, HBD 4, PSA 185.48, QED 0.23
Compound (SMILES): Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: JECILOFRRYCNDH-CYBMUJFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.41, ALogP 4.2, HBA 4, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccccn4)cc3)nc2n(CCCOC)c1=O
InChIKey: OOAIRISUHIUXCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 478.51, ALogP 2.02, HBA 9, HBD 2, PSA 133.13, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: CJQIUJARLBWAAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 503.87, ALogP 5.89, HBA 6, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3-c3nc4ccccc4s3)cc2)cc1
InChIKey: PPQMYNGUFNKERH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.59, ALogP 6.44, HBA 5, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: LDJWWIWFNZKBTC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c1O)CC2
InChIKey: LWLTUIWYSMHFBB-PONZDJLKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 658.64, ALogP 3.69, HBA 11, HBD 6, PSA 220.12, QED 0.11
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@](C)([C@@H](C)O)NC2=O)cc1
InChIKey: DZDQWFNMESAOEG-CGJUFGRASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1515.83
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CRBKELXXBMEXSB-SODMQAKCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1297.62
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: CCIBPTVMFATULO-VSRKPHPHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1310.35
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-SWDBKDPZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: IMSYGYSLWIQMRP-XGTQXBEESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1334.64
Compound (SMILES): CNC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: UNDYKHPZSMWVQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.4, ALogP 4.03, HBA 5, HBD 2, PSA 88.39, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: LBMOATDHLVFWMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 496.49, ALogP 3.96, HBA 6, HBD 2, PSA 91.63, QED 0.4
Compound (SMILES): Nc1nc(C(=O)NCc2cccnc2)cc(-c2ccco2)n1
InChIKey: IYBSZQMNYVYEJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MPXGXZJPDNLULM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.32, ALogP 1.23, HBA 7, HBD 3, PSA 132.95, QED 0.66
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(CO)n2)cc(-c2ccco2)n1
InChIKey: ZTIHSTWZEUPKPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 325.33, ALogP 1.14, HBA 7, HBD 3, PSA 127.16, QED 0.64
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: ABLMTRUAAOJKSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.36, ALogP 4.22, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: KGOOVUKZICPAIZ-FRKPEAEDSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenylbutyrate as substrate assessed as formation of p-nitrophenol preincubated for 15 mins followed by substrate addition measured after 15 mins
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 378.47, ALogP 6.45, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cc(OCCC(F)(F)F)ccc1OCCC(F)(F)F
InChIKey: XBNNZEBJGBQZIT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 596.6, ALogP 7.49, HBA 7, HBD 1, PSA 77.52, QED 0.19
Compound (SMILES): O=C(Nc1nccs1)c1nc(Sc2nnc[nH]2)ccc1Sc1ccccc1F
InChIKey: GYLICSQTNIJEAV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.52, ALogP 4.35, HBA 8, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Br)c1
InChIKey: PFYVCRFMVXEPGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.15, ALogP 2.66, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)cc(F)c1
InChIKey: VPWNFWIHKHEIID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): CNC[C@@H](O)Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: OBYIXHCAYXUAKA-XDHFQJGLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.95, ALogP 3.41, HBA 3, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)cccc1F
InChIKey: LIEQFRXBJLZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BDQSKJMZHYEKMM-VIFTVXTFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibition of rat liver glycogen phosphatase
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 358.39, ALogP 0.65, HBA 6, HBD 4, PSA 107.22, QED 0.59
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: OUYFJAPLMHCKHR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(Cl)ccc1F
InChIKey: JSDKOSHAGVSPRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1
InChIKey: REZVMBRTPXAZNR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.62, ALogP 6.8, HBA 5, HBD 1, PSA 59.06, QED 0.31
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: IUNYROASPFJIRI-QUVRYOLLSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 745.71, ALogP -3.25, HBA 11, HBD 10, PSA 335.74, QED 0.1
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: WUGDAJPNWXMGLH-CQJMVLFOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 805.8, ALogP -1.49, HBA 11, HBD 10, PSA 318.67, QED 0.13
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCNC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: HIOLSTZWHFWABX-LZIFKYDKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 742.75, ALogP -3.36, HBA 11, HBD 10, PSA 310.47, QED 0.12
Compound (SMILES): COc1nc(C)cc2c1-c1[nH]c3cc(N4CCN(C)CC4)ccc3c1CCN2CCc1ccccc1
InChIKey: AAWMAJBBHSVQCG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of human recombinant IRK
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 481.64, ALogP 4.9, HBA 5, HBD 1, PSA 47.63, QED 0.44
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-ZVDHGWRTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)c2)cc1
InChIKey: WUURKIYUEULTKZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.62, ALogP 6.5, HBA 6, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N(C)Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: KWKOCNNYZPGQAO-NSVAZKTRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition
Measurement: Ki = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 648.72, ALogP 4.52, HBA 6, HBD 3, PSA 133.91, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1
InChIKey: NHPGFNNCMAVKMC-MLCQCVOFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 585.73, ALogP 2.82, HBA 8, HBD 4, PSA 155.59, QED 0.25
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccco3)nc2n(CCCOC)c1=O
InChIKey: FKUNKKPKGGEJHK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 318.33, ALogP 1.2, HBA 7, HBD 1, PSA 95.05, QED 0.69
Compound (SMILES): O=C(NCC1CCCCCC1)c1cc(-c2cccnc2N2CCC(C(=O)O)CC2)ccc1Cl
InChIKey: BIBCEJXKTMYFRC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.01, ALogP 5.4, HBA 4, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): COC(=O)N(C)C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: NUBVKFJDHSDLPJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 4.74, HBA 6, HBD 0, PSA 94.8, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCN[C@@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: PPAKVYRRHNXOLG-IBCGMDAMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.46, ALogP -1.03, HBA 11, HBD 5, PSA 168.64, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CN1
InChIKey: NFQHKFQQWMVPOZ-TVDBPQCTSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.46, ALogP -1.34, HBA 12, HBD 4, PSA 157.64, QED 0.43
Compound (SMILES): O=C(CCc1ccc(Cl)cc1Cl)Nc1c(Cl)ccc2nc(N3CCNCC3)ccc12
InChIKey: ZOZCOBFRWRSKQM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.8, ALogP 5.18, HBA 4, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1Cl
InChIKey: BEYHYOYOCMIKPU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): FC(F)Oc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1
InChIKey: LFZGKSILZCJTOF-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 = 3892 nM (pChEMBL 5.409999847412109)
Descriptors: MW 462.91, ALogP 5.35, HBA 7, HBD 0, PSA 61.53, QED 0.47
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KRYZPTMHACIWAT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 293.48, ALogP 4.49, HBA 3, HBD 0, PSA 20.31, QED 0.36
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(OC)c3)cc2c2c1ncn2C
InChIKey: GARGJFCAYIKMFS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.36, ALogP 3.17, HBA 5, HBD 2, PSA 67.76, QED 0.61
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: KMTIYYYSJREOOU-AMBYYYRHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.32, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: WSQNSMNIIQXLQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1
InChIKey: FWAIGKFNZDACAP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.89, ALogP 4.2, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
InChIKey: ILRPXOVXKMQNNC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.94, ALogP 4.04, HBA 4, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
InChIKey: PGWVYNLPLCUGLS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.03, ALogP 3.84, HBA 5, HBD 0, PSA 66.92, QED 0.36
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c(Cl)c1
InChIKey: HKQKEMHBXTYKIY-RWFYYTQISA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.89, ALogP 4.45, HBA 4, HBD 1, PSA 79.37, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: SSHCPHXGSFGAOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.61, ALogP 4.27, HBA 4, HBD 2, PSA 45.74, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C1CCc2c(O)cccc2C1
InChIKey: DQMMOHPPKACCQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): CCOC(=O)CN(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/O)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: QLAZRTBDIJEFPM-KKYHWDRJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 559.66, ALogP 5.52, HBA 7, HBD 2, PSA 111.9, QED 0.14
Compound (SMILES): CC(C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: VESPGKBHEWMFHD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 376.29, ALogP 4.35, HBA 3, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): Cc1nc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1
InChIKey: YXFZNSZDZKRXGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.35, ALogP 6.4, HBA 4, HBD 0, PSA 39.92, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCCC4)c2)CS3)c1
InChIKey: HHVDAPYADHRFBI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.56, ALogP 4.65, HBA 9, HBD 0, PSA 79.99, QED 0.5
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CC2C)c(Cl)c1
InChIKey: JAAIRJBWUHNPLG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 358.31, ALogP 5.23, HBA 3, HBD 0, PSA 29.31, QED 0.33
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CCCCC2)cc1
InChIKey: CUBIHDCARJLZRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.5, ALogP 7.33, HBA 4, HBD 1, PSA 50.16, QED 0.39
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: AIBSVCNXTNBLRF-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.53, ALogP 3.93, HBA 7, HBD 0, PSA 74.51, QED 0.47
Compound (SMILES): CC(c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: GDXYIWWYZWDRDL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.29, ALogP 4.76, HBA 5, HBD 0, PSA 57.74, QED 0.63
Compound (SMILES): Fc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2
InChIKey: IQKDOQFEISKLEY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.45, ALogP 4.83, HBA 7, HBD 0, PSA 61.53, QED 0.52
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1
InChIKey: ZVQSINRJPRNTHQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.39, ALogP 4.69, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2F)c1-c1ccc(C2CC2)cc1
InChIKey: SDHNLNXASWUTHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 436.51, ALogP 5.13, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1
InChIKey: LYRJDPVEZODWRJ-CIKGUOONSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1)c1cccc2cccnc12
InChIKey: DCGUPADONWNEFL-VVIORFSUSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 423.47, ALogP 3.82, HBA 4, HBD 0, PSA 70.58, QED 0.47
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN(C)C)c(Cl)c1
InChIKey: FWYRIRWEZJRCCF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.92, ALogP 5.15, HBA 3, HBD 0, PSA 20.31, QED 0.34
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2F)c1-c1ccc(C2CC2)cc1
InChIKey: SAODUSAURYNSRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.52, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-c1ccc(C2CC2)cc1
InChIKey: DKFFOZUYPSYZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 400.53, ALogP 4.86, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(O)cc3)c2=O)cc1
InChIKey: KOCHJMFLXSWFJJ-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.48, ALogP 0.11, HBA 9, HBD 5, PSA 160.28, QED 0.18
Compound (SMILES): CC(C)CC(c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73