lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cccc(N3CCCC3)c2)o1
InChIKey: OIZAATYLDAIHIC-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% bovine serum albumin
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 3.17, HBA 6, HBD 2, PSA 97.28, QED 0.7
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2c(Cl)cccc2Cl)o1
InChIKey: MXXIVSMCXVWMGM-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.2, ALogP 3.56, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2
InChIKey: ZZHLJJZYXUQIBQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 432.53, ALogP 1.83, HBA 8, HBD 2, PSA 91.21, QED 0.65
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3)ncc1CC2
InChIKey: UTHWBIPHRYUJSU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.36, ALogP 1.82, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2nnc(-c3ccccc3N)o2)c1
InChIKey: ANWCCOIQPJIQLQ-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% bovine serum albumin
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.37, ALogP 2.27, HBA 7, HBD 2, PSA 112.5, QED 0.65
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2cc(-c3cccs3)[nH]n2)o1
InChIKey: LEPMBCXBWPDXHG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.38, ALogP 3.02, HBA 7, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)o1
InChIKey: OJNDEISFGYRCEU-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.84, ALogP 3.74, HBA 8, HBD 2, PSA 119.82, QED 0.5
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2
InChIKey: NJEGTXWDENZTOP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 447.54, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc1-2
InChIKey: DIGPJWWRUONFBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.6, ALogP 3.29, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccnc(N3CCSCC3)c2)o1
InChIKey: NUOINCLIAABVCU-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 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.48, ALogP 2.2, HBA 8, HBD 2, PSA 110.17, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(CN4CCOCC4)c3)nc1-2
InChIKey: UFDJSBYUXKDYQJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.57, ALogP 2.65, HBA 8, HBD 2, PSA 97.2, QED 0.6
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2CCc3ccccc32)o1
InChIKey: ZTUYFLUTMVSKRJ-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 320.35, ALogP 2.74, HBA 5, HBD 2, PSA 94.04, QED 0.72
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N(C)C)c3)nc1-2
InChIKey: AMVGGNXTABOYMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.51, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN(C)C)cc3)nc1-2
InChIKey: JUTKIHOLXQFFON-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.53, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.66
Compound (SMILES): Cn1nccc1NC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: GWHXCRNODDCFCX-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.28, ALogP 1.3, HBA 7, HBD 2, PSA 111.86, QED 0.7
Compound (SMILES): COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HQWHKELJHUFLGD-UHFFFAOYSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of nuclear factor NF-kappa-B p65 subunit after 1 hr by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.45, ALogP 5.06, HBA 6, HBD 2, PSA 89.13, QED 0.47
Compound (SMILES): CCC(C)CCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1
InChIKey: FNBHFCGOEQQWTA-OQYACCBASA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 612.85, ALogP 3.89, HBA 8, HBD 4, PSA 145.63, QED 0.09
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCC2)c1OC
InChIKey: WKCUTOHVUOVBOV-VAWYXSNFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 512.61, ALogP 4.37, HBA 8, HBD 2, PSA 128.95, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: HEIFZPPVVBPBQN-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 512.62, ALogP 3.52, HBA 9, HBD 1, PSA 101.3, QED 0.42
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2CCNCC2)o1
InChIKey: NLNWEZWZCPNVKN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.32, ALogP 0.8, HBA 6, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@@H]3O
InChIKey: AMOBKAMJSKCUFH-KWQGSUNZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by spectrophotometry
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.47, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1[C@H]2C(C)=C[C@H](O)[C@@H](O)[C@]2(C)[C@H]2[C@]3(O)OC[C@@]24[C@@H]1OC(=O)C[C@H]4[C@@H](C)[C@H]3O
InChIKey: GHYBVLUUZDLXRW-LRWLOIOESA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of TPA-induced AP1 transfected in HEK293 cells assessed as inhibition of beta-lactamase reporter activity treated 1 hr before TPA stimulation measured after 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 478.54, ALogP 0.45, HBA 9, HBD 4, PSA 142.75, QED 0.25
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)N(C)C)CC4)c3n2)cc1
InChIKey: VGMKYCYGESGMRO-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 507.6, ALogP 2.4, HBA 8, HBD 2, PSA 120.75, QED 0.56
Compound (SMILES): CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
InChIKey: ITMUUFDDBRYVNJ-VOKXYEOFSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1 expressed in human JY cells interaction with ICAM1-IG expressed in human HeLa cell monolayer after 45 mins by cell adhesion assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 518.69, ALogP 3.15, HBA 7, HBD 4, PSA 132.13, QED 0.41
Compound (SMILES): CCCCCN(C)C(=O)NCCCC/C=C\CCCCCCC(=O)O
InChIKey: SERXGLBOJWXYKG-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 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 354.54, ALogP 4.97, HBA 2, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): CCCCCOC(=O)NCCCC/C=C\CCCCCCC(=O)O
InChIKey: YUIHIDPCQZZCCU-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 = 2834 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.49, ALogP 5.05, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCCCNC(=O)NCCCCC/C=C\CCCCCCC(=O)OC
InChIKey: CGNYGIBRDHWVDW-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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.54, ALogP 4.72, HBA 3, HBD 2, PSA 67.43, QED 0.24
Compound (SMILES): CCCCNC(=O)C(=O)NCCCC/C=C\CCCCCCC(=O)O
InChIKey: YJEAFIXGOUHZFP-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 = 58712 nM (pChEMBL 4.230000019073486)
Descriptors: MW 354.49, ALogP 3.17, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCCCCCC(=O)N(C)CCCC/C=C\CCCCCCC(=O)O
InChIKey: CJHOGNAQWWHHBN-CLFYSBASSA-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 = 11194 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.55, ALogP 5.57, HBA 2, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1-c1nc2ccccc2s1
InChIKey: WTNLMFLTAIVXML-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 470.52, ALogP 6.03, HBA 6, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccccc4)c3)ccnc12
InChIKey: CJVWYPWUZIQJFP-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 386.41, ALogP 3.83, HBA 6, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)cc1
InChIKey: QIHYRKPFOCEBBD-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 443.58, ALogP 5.09, HBA 6, HBD 2, PSA 88.16, QED 0.45
Compound (SMILES): Cc1nc(N)c2ncn([C@@H]3O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OOFUPOXPGCUZGZ-HVMNINKTSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 398.45, ALogP -1.13, HBA 11, HBD 5, PSA 182.63, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: KRSALZDJVWCEKY-NENBDWHOSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.45, ALogP -0.49, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n[nH]1
InChIKey: INFAZCALLSRXIC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-activated human monocytes assessed as inhibition of ATP-induced IL1-beta release in presence of low serum concentration
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.87, ALogP 3.85, HBA 3, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VONHOFVDOPIQRY-BWZSZYTASA-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 488.57, ALogP 0.64, HBA 11, HBD 5, PSA 168.64, QED 0.24
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: CZTSQNOAVFMDAC-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.42, ALogP 5.24, HBA 6, HBD 2, PSA 97.62, QED 0.39
Compound (SMILES): Nc1nc(NC(=O)c2ccncc2)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: YZIOCHRRGPPQFP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 326.27, ALogP 1.87, HBA 8, HBD 2, PSA 150.07, QED 0.54
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)c1-c1nc2ccccc2s1
InChIKey: RGUFAXDNIMJDBS-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 470.52, ALogP 6.03, HBA 6, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccco1
InChIKey: MFXBEPUXBFMHDD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.46, ALogP 4.42, HBA 6, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ccnc12
InChIKey: HHIARXWMNWOFMV-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 435.87, ALogP 4.87, HBA 6, HBD 2, PSA 97.62, QED 0.44
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(Br)c1
InChIKey: JYRRDSSJHXYTFB-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.17, ALogP 3.02, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cnn(-c4ccc(C(=O)O)cc4)c(=O)c3c1O)CC2
InChIKey: LINVUSITOUDUCO-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 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 606.54, ALogP 3.76, HBA 11, HBD 5, PSA 196.48, QED 0.2
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: ZGBMECOLLYUEEF-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.41, ALogP 5.37, HBA 6, HBD 2, PSA 97.62, QED 0.29
Compound (SMILES): Nc1nc(C(=O)NCc2ccc(F)cc2)cc(-c2ccco2)n1
InChIKey: DHGGCNFXSNHTEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): N#Cc1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: KLQVNFICRLTGGF-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 407.36, ALogP 4.54, HBA 5, HBD 1, PSA 83.08, QED 0.54
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3c(C(=O)OCC(F)(F)F)cnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CYKSRYDSCLHTAL-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 508.38, ALogP 5.39, HBA 6, HBD 1, PSA 85.59, QED 0.29
Compound (SMILES): Cc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: XCILVOURWDGPPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: CDDXHEXCVIPIRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)cc1Cl
InChIKey: GLNDIROAFDVPPB-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1CCc2c(ccc(C)c2NC(=O)Cc2ccc(C(F)(F)F)c(F)c2)C1
InChIKey: TZNWYRWJMOFSOQ-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 458.48, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)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: MHUVBEVSTPEVTL-OLFWVHGBSA-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1021.28
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-OFRSTLCMSA-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 1334.64
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)cc(-c2ccco2)n1
InChIKey: OVPOEJWCXDGJTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1c(F)cccc1Cl
InChIKey: CNJWJLBMRHENBL-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.71, ALogP 3.05, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)c(F)c(F)c1
InChIKey: BXSIXLZBTIYFCW-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 = 99000 nM (pChEMBL 4)
Descriptors: MW 309.24, ALogP 2.67, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1c(F)ccc(F)c1F
InChIKey: UCHNDNMCLRHSMM-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.24, ALogP 2.67, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
InChIKey: LHBBUGLYVFZUTH-GXVHRJHYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.73, ALogP 4.75, HBA 4, HBD 3, PSA 81.67, QED 0.54
Compound (SMILES): c1ccc(-c2ccccc2OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: ORQNDGDHUCGODU-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.46, ALogP 4.87, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(F)cc1
InChIKey: NWDICHVILZDZKJ-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 4.96, HBA 5, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): COCc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)n1
InChIKey: MNNAJXPKIBKJNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 339.36, ALogP 1.79, HBA 7, HBD 2, PSA 116.16, QED 0.7
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1c(F)c(F)c(F)c(F)c1F
InChIKey: WORZSFJYFJHEDI-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.22, ALogP 2.95, HBA 3, HBD 2, PSA 60.77, QED 0.38
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1
InChIKey: DWCHIHLKQCJUJX-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 287.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CCc1ccc(OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: QHSQRSCEVZFFIU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.41, ALogP 3.76, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CSc1ccc(OC(c2cccnc2)C2CCNCC2)cc1
InChIKey: UPHOWEAWENOKEG-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.45, ALogP 3.92, HBA 4, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Clc1cccc(OC(c2cccnc2)C2CCNCC2)c1Cl
InChIKey: NTBRVAZZXJHBGJ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)OC)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: XQTRWYHOGMCUKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 470.52, ALogP 5.62, HBA 8, HBD 1, PSA 108.36, QED 0.21
Compound (SMILES): Clc1ccc(Cl)c(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: MNXBENJELVJIHN-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1OC
InChIKey: HJDXSUXURISFQL-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 432.55, ALogP 4.84, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1nc(Sc2nnc[nH]2)ccc1Sc1ccc(C(F)(F)F)cc1
InChIKey: WYLCYSOJGCGVAN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.52, ALogP 5.23, HBA 8, HBD 2, PSA 96.45, QED 0.39
Compound (SMILES): COc1cccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2nccs2)c1
InChIKey: JYZRFQGUIUNSKZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.55, ALogP 4.22, HBA 9, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(F)c1F
InChIKey: XONHUDSWPIVNPO-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OC2CCNCC2)ncc1Cl
InChIKey: LHDMWLQERSCKIB-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 403.95, ALogP 3.81, HBA 4, HBD 2, PSA 63.25, QED 0.78
Compound (SMILES): CN(CCO)CCc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cn1
InChIKey: WBZMBRBLQXGBSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 405.97, ALogP 3.15, HBA 4, HBD 2, PSA 65.46, QED 0.7
Compound (SMILES): Clc1cc(Cl)c(Cl)c(OC(c2cccnc2)C2CCNCC2)c1
InChIKey: JPUDXOCAZQSFHB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 371.69, ALogP 5.16, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): Cc1cccnc1C(Oc1cccc(Cl)c1Cl)C1CCNCC1
InChIKey: ICZPNJDXXLLJEO-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1ccnc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)c1
InChIKey: PWCRFPCCCWITCB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc2c(c(Cl)n1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: VSCNEMQPXDDNNG-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 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.45
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)cc1Cl
InChIKey: HQZMNBKIMPEIKS-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 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
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](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: TYGHMNBMLZMNPC-LJWNLINESA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 828.84, ALogP -0.71, HBA 10, HBD 10, PSA 314.23, QED 0.12
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BWGKFZUZSRUEHZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGFR1
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 369.47, ALogP 4.44, HBA 2, HBD 2, PSA 51.89, QED 0.56
Compound (SMILES): C[C@@H](c1ccccc1)N1CCc2c([nH]c3ccc(Br)cc23)-c2c(I)ccnc21
InChIKey: RNRDKPJOTVRDIY-AWEZNQCLSA-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 544.23, ALogP 6.72, HBA 2, HBD 1, PSA 31.92, QED 0.28
Compound (SMILES): Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: DGOSBQFZHGXKLM-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.61, ALogP 4.6, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(Cl)c(F)cc1F
InChIKey: ZKWAYQPWEGKBDT-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 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 339.68, ALogP 2.83, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=C(CC1CCCCC1)Nc1c(Cl)ccc2nc(NCCCO)ccc12
InChIKey: KEVPDIFYRCNXJS-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.9, ALogP 4.59, HBA 4, HBD 3, PSA 74.25, QED 0.62
Compound (SMILES): Fc1cccc(COC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1
InChIKey: WMDIWCHECCRICU-OYRHEFFESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.41, ALogP 4.78, HBA 3, HBD 1, PSA 33.62, QED 0.74
Compound (SMILES): CS(=O)(=O)NC(=O)NCCCc1ccc2c(C(=O)NCC3CCCCC3)c(Cl)ccc2n1
InChIKey: FYOBCMUFSRQSRK-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.02, ALogP 3.39, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])s1)C(=O)c1ccco1
InChIKey: KYNIZFXBIQSOKI-SOFGYWHQSA-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: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 274.26, ALogP 3.04, HBA 6, HBD 0, PSA 97.14, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cc2)cc1OC
InChIKey: IFOKCLHRMONNAK-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 508.65, ALogP 6.51, HBA 7, HBD 1, PSA 77.52, QED 0.27
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: KXHTUDZDRGHVIU-YFJUGSNPSA-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 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.43, ALogP -0.83, HBA 10, HBD 5, PSA 169.74, QED 0.38
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(c3ccccc3)CC2)cc1
InChIKey: ATASSUCCSWGILA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.56, ALogP 5.04, HBA 4, HBD 0, PSA 32.78, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCOCC2)cc1
InChIKey: VJZCZCUEZMGVCL-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 319.45, ALogP 3.55, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: WAMQAWARVRFHGW-QXUMQBBKSA-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 394.38, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=CS[C@@H]12
InChIKey: IYPZTSDEYRDCBO-BYHIOWSSSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli signal peptidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 215.23, ALogP -0.18, HBA 4, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OC1CCCC1
InChIKey: KMUSXZAEXPZCDQ-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.96, ALogP 5.29, HBA 7, HBD 0, PSA 61.53, QED 0.54
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN(C)C)c(Cl)c1
InChIKey: AAICVIMODTZYOT-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.36, ALogP 4.48, HBA 4, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1
InChIKey: LKXNEUBTAXYPAG-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.4, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CO)c3)cc2c2c1ncn2C
InChIKey: HTZGCLACEOMUOV-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.41, ALogP 1.77, HBA 6, HBD 4, PSA 107.86, QED 0.43
Compound (SMILES): CCCCCCNC(=O)c1ccc(C(=O)CCN(C)C)cc1
InChIKey: BARBHIHQBFLEIN-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 304.43, ALogP 3.13, HBA 3, HBD 1, PSA 49.41, QED 0.53
Compound (SMILES): CCCCCS(=O)(=O)Nc1ccc(C(=O)CCN(C)C)cc1
InChIKey: JMSFRMCZMZKUOB-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.46, ALogP 2.75, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN(C)C)c(C)c1
InChIKey: SRXBBERHRSYYGM-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.53, ALogP 3.79, HBA 4, HBD 0, PSA 54.45, QED 0.47
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CC2C)c(Cl)c1Cl
InChIKey: QPYPZIGCECYCFX-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.31, ALogP 5.23, HBA 3, HBD 0, PSA 29.31, QED 0.33
Compound (SMILES): CCCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: ANCSLKGKDIAGLN-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 275.44, ALogP 4.33, HBA 2, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)C3COc4ccccc4O3)nc(N)c2cc1OC
InChIKey: NXJYLDGTQWINTD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 509.61, ALogP 3.52, HBA 9, HBD 1, PSA 112.27, QED 0.39
Compound (SMILES): OB(O)/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OBFLJGFUDKLWLG-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 292.06
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: XPMZAYBVAONKQR-CNIOWBRYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by Gal4 transactivation assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 530.67, ALogP 5.68, HBA 6, HBD 1, PSA 80.59, QED 0.24
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: INLGNWCUKFGRTH-FDCRZUCXSA-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 364.45, ALogP 3.06, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@H]5CCOC5)c4)nn23)c1
InChIKey: HQUIEUONYYTHEW-KRWDZBQOSA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 448.48, ALogP 3.65, HBA 9, HBD 0, PSA 89.23, QED 0.42
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(C(C)=O)CC2)c(Cl)c1Cl
InChIKey: YWJJCLHKUWHJCZ-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): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CC=C(c2c[nH]c4ccccc24)CC1)O3
InChIKey: UIMJQPQEOBBSKO-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Antagonist activity at human 5HT transporter expressed in staurosporine treated human JAR cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 411.51, ALogP 4.95, HBA 4, HBD 1, PSA 50.38, QED 0.52
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)cc1Cl
InChIKey: IZWMNGSRYKKLIS-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 401.33, ALogP 3.96, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): CC(c1ccnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: XLMIFHQZWDWQTD-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.3, ALogP 5.37, HBA 4, HBD 0, PSA 44.85, QED 0.59
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1[C@H]1CC[C@H](C(=O)Nc3cccc4cccnc34)CC1)[C@@H]1C=C[C@H]2C1
InChIKey: HWBJWUBGNFSNFM-AQKQGEKGSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.49, ALogP 3.54, HBA 4, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): O=C(Nc1cccc2cccnc12)N1CCC(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1
InChIKey: JTPWPQVFMLREET-NFQUHZNNSA-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 416.48, ALogP 3.04, HBA 4, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3s2)CC1)C1CCc2c(O)cccc2C1
InChIKey: VPRUUPSNGKFQJD-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 = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.67, ALogP 4.63, HBA 5, HBD 1, PSA 47.02, QED 0.54