lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2cc(NC(=O)CC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RARXNRLSBSQQOG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.56, ALogP 6.14, HBA 4, HBD 2, PSA 84.22, QED 0.32
Compound (SMILES): CCCCc1nc2cc(NC(=O)CCC)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DVSZUBSVCTUULM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.59, ALogP 6.53, HBA 4, HBD 2, PSA 84.22, QED 0.28
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: BQJBJIBWVJFAAI-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 448.4, ALogP 2.29, HBA 5, HBD 3, PSA 125.09, QED 0.56
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1ccc(OCC(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: JQFWQYWACMIMEO-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 492.45, ALogP 1.73, HBA 6, HBD 3, PSA 134.32, QED 0.43
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)NCc1cccc(OCC(=O)O)c1)Cc1cc(F)c(F)cc1F
InChIKey: RVIOARWLUCOODK-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 492.45, ALogP 1.73, HBA 6, HBD 3, PSA 134.32, QED 0.43
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccc(OCC(=O)O)cc1)Cc1cc(F)c(F)cc1F
InChIKey: SLRCQMZGCJOBOO-LXGHZNGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 478.43, ALogP 2.05, HBA 6, HBD 3, PSA 134.32, QED 0.47
Compound (SMILES): O=Cc1ccc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)cc1
InChIKey: NWFWXBOQDZIHPA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.46, ALogP 4.78, HBA 5, HBD 0, PSA 59.75, QED 0.45
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccc(CO)cc4)c3)cccc12
InChIKey: RZBZSNZSIFOGOL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.47, ALogP 4.46, HBA 5, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): NCc1ccc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)cc1
InChIKey: VYGWBYSWNDUNGO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.49, ALogP 4.42, HBA 5, HBD 1, PSA 68.7, QED 0.54
Compound (SMILES): Nc1cc(C(=O)O)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1
InChIKey: VIXIEDYNABQQSH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 442.47, ALogP 4.24, HBA 6, HBD 2, PSA 106, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: GAROAAIHALTJIR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.39, ALogP 5.75, HBA 7, HBD 3, PSA 91.83, QED 0.34
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: VWQOMDPIYKNCFJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.94, ALogP 5.24, HBA 7, HBD 3, PSA 91.83, QED 0.37
Compound (SMILES): O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12
InChIKey: UNXQVAHMAHJXJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.54, ALogP 4.93, HBA 7, HBD 4, PSA 107.62, QED 0.3
Compound (SMILES): O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)NC1CCCCC1
InChIKey: DIGPGAQNZZWPSG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 402.55, ALogP 4.26, HBA 7, HBD 3, PSA 91.83, QED 0.57
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: NXNRAECHCJZNRF-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: ZLCVENSDUDRPGN-OZAIVSQSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.51, ALogP 3.37, HBA 5, HBD 3, PSA 104.69, QED 0.47
Compound (SMILES): CNCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIKey: SPMKIPNEUHJQPS-XMMISQBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.53, ALogP 3.63, HBA 5, HBD 3, PSA 90.7, QED 0.43
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](C)N)CC1
InChIKey: USFGPCWFBJRKBF-WHHGROKESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 534.53, ALogP 3.76, HBA 5, HBD 3, PSA 104.69, QED 0.45
Compound (SMILES): CC(C)CC(N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)C(C)(C)N)CC1
InChIKey: OKYVQTIJMXFTBS-XMMISQBUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.56, ALogP 4.15, HBA 5, HBD 3, PSA 104.69, QED 0.44
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1
InChIKey: SHRPQTLDBVTUOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.43, ALogP 5.28, HBA 5, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cn(-c3ccc(C(F)(F)F)cc3)cn2)CC1
InChIKey: HFXQEFZKQIJXKM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 492.93, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): CN(C(=O)COc1cccc(Cl)c1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: NRFMYVIQTLQHOP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.97, ALogP 5.65, HBA 4, HBD 0, PSA 37.71, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(-n2ccc(CN3CCC(NCCOc4cccc(Cl)c4)CC3)c2)cc1
InChIKey: RTDPEIGWTJIPLT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.96, ALogP 5.78, HBA 4, HBD 1, PSA 29.43, QED 0.42
Compound (SMILES): COC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: HUKGACBEOZARIH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.86, ALogP 4.27, HBA 6, HBD 2, PSA 97.63, QED 0.36
Compound (SMILES): N#CCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: QHQBMNXWJUAAHX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.86, ALogP 5.01, HBA 5, HBD 2, PSA 95.12, QED 0.35
Compound (SMILES): COCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: MXVRLIJSNHJYSJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.88, ALogP 4.74, HBA 5, HBD 2, PSA 80.56, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC(O)CO
InChIKey: UTNPHCAOJSTUCO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.85, ALogP 3.06, HBA 6, HBD 4, PSA 111.79, QED 0.37
Compound (SMILES): Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
InChIKey: DJGAAPFSPWAYTJ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.36, ALogP 0.77, HBA 6, HBD 1, PSA 84.54, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UKUBUHNENSJHLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.61, ALogP 6.92, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): CCCCc1nc2cc(NC(=O)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NIXJFHKXSBEZJQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.6, ALogP 7.04, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): CCCCc1nc2cc(NC(=O)c3ccccc3Cl)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZYRJMDMVFWCAJH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 538.05, ALogP 7.7, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1
InChIKey: MVGSNCBCUWPVDA-MFOYZWKCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.42, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1cccc(OCC(=O)O)c1)Cc1cc(F)c(F)cc1F
InChIKey: GGAIYGXVOCUROA-LXGHZNGXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 478.43, ALogP 2.05, HBA 6, HBD 3, PSA 134.32, QED 0.47
Compound (SMILES): Cl.N[C@@H](CC(=O)N1N=CCC1C(=O)Nc1ccccc1OCC(=O)O)Cc1cc(F)c(F)cc1F
InChIKey: JDLGHFZRZNZEGB-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 478.43, ALogP 2.05, HBA 6, HBD 3, PSA 134.32, QED 0.47
Compound (SMILES): CC(C)[C@H](Oc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: JVOADIVULAQNRW-ZRHBHYGQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.51, ALogP 3.08, HBA 6, HBD 3, PSA 134.32, QED 0.41
Compound (SMILES): CC(C)[C@@H](Oc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(=O)O.Cl
InChIKey: JVOADIVULAQNRW-PUHWKWNMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 60 mins by fluorimetry assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.51, ALogP 3.08, HBA 6, HBD 3, PSA 134.32, QED 0.41
Compound (SMILES): COC(=O)c1cc(N)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1
InChIKey: BZWYMQWEVFHANV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.5, ALogP 4.33, HBA 7, HBD 1, PSA 95, QED 0.36
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4cccs4)c3)cccc12
InChIKey: UUUGRPSWESUSEX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.48, ALogP 5.03, HBA 5, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccsc4)c3)cccc12
InChIKey: BUCASDFNMADOQL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.48, ALogP 5.03, HBA 5, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): Cc1ccc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)s1
InChIKey: ICCWQWBZIZLUKA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.5, ALogP 5.33, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): O=C(Nc1cc(CN2CCCC2)cc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: YXEIECLOAMHVCH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.63, ALogP 6.06, HBA 8, HBD 3, PSA 95.07, QED 0.25
Compound (SMILES): O=C(Nc1cccc(CCN2CCC2)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
InChIKey: HEUMDSXNTRSQHK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by radiometric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.64, ALogP 4.69, HBA 8, HBD 3, PSA 95.07, QED 0.32
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(N)CC(C)C)CC1
InChIKey: NZMDRDDPLHTBFV-WUBHUQEYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 562.59, ALogP 4.41, HBA 5, HBD 3, PSA 90.7, QED 0.4
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CO)CC1
InChIKey: XWIGXULVTTVXCY-HXUWFJFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 479.41, ALogP 2.21, HBA 5, HBD 3, PSA 98.9, QED 0.54
Compound (SMILES): CCCC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: XYTMCNWJAKODFM-LETIRJCYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 521.49, ALogP 3.55, HBA 5, HBD 3, PSA 98.9, QED 0.44
Compound (SMILES): CC(C)C(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: AVDLGJXOQJRKPV-UFUCKMQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.49, ALogP 3.41, HBA 5, HBD 3, PSA 98.9, QED 0.47
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CCCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1
InChIKey: GHUKLTCOUXCITL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 492.93, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): O=C(COc1ccc(F)c(F)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIKey: VZMILDAGQMGANU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 479.45, ALogP 4.54, HBA 4, HBD 1, PSA 46.5, QED 0.51
Compound (SMILES): O=C(COc1cccc(Cl)c1)NC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIKey: UKENMFLEALPFDN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 463.89, ALogP 4.53, HBA 4, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): O=C(COc1cccc(Cl)c1)N[C@H]1[C@@H]2CN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)C[C@@H]21
InChIKey: JPBYUWGZWBLOSD-FIDNPTQWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.93, ALogP 4.77, HBA 4, HBD 1, PSA 46.5, QED 0.52
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: GKROVVTVYGBAEB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.45, ALogP 3.61, HBA 5, HBD 2, PSA 74.57, QED 0.51
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: CIYVKTDRLOECFX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 433.9, ALogP 4.27, HBA 5, HBD 2, PSA 74.57, QED 0.47
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: KELNBNJQBQGRDM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.34, ALogP 4.92, HBA 5, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: BCPILSQMLBGEMM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.49, ALogP 3.38, HBA 6, HBD 2, PSA 83.8, QED 0.47
Compound (SMILES): O=C1OC(c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)C(c2ccc(F)cc2)=C1O
InChIKey: UGAYWUWEBQKWHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.51, ALogP 6.55, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): O=C1OC(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(c2ccc(F)cc2)=C1O
InChIKey: ATEITJADIHBKCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.51, ALogP 6.55, HBA 5, HBD 1, PSA 64.99, QED 0.29
Compound (SMILES): CCCCc1nc2cc(NC(=O)c3ccc(Cl)cc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PXBAOTYXWNQOAM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.05, ALogP 7.7, HBA 4, HBD 2, PSA 84.22, QED 0.2
Compound (SMILES): Cc1ccsc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: MDLMKZZNKLHUHC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 403.5, ALogP 5.33, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)cs1
InChIKey: AVOYVKPTDLXTLX-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.5, ALogP 5.33, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): Cc1cscc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: XBHBQIUHFPWUGZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 403.5, ALogP 5.33, HBA 5, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccco4)c3)cccc12
InChIKey: HCSKLXGSHKTASB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.41, ALogP 4.56, HBA 5, HBD 0, PSA 55.82, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccoc4)c3)cccc12
InChIKey: SLZJIHMUQUALAP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.41, ALogP 4.56, HBA 5, HBD 0, PSA 55.82, QED 0.53
Compound (SMILES): C=CC(C)C(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: GLBRRFKWMMIVRQ-GRELRLAZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 533.5, ALogP 3.57, HBA 5, HBD 3, PSA 98.9, QED 0.41
Compound (SMILES): CCC(C)C(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: CKZFLGNUSVLCLU-GRELRLAZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 535.52, ALogP 3.8, HBA 5, HBD 3, PSA 98.9, QED 0.43
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)Cc2ccccc2)CC1
InChIKey: DEETZGOELOSIHK-HSLSYKTRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 569.53, ALogP 3.99, HBA 5, HBD 3, PSA 98.9, QED 0.34
Compound (SMILES): O=C(COc1ccc(F)c(F)c1)N[C@H]1CC[C@H](Nc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIKey: SEKVILZRGOVORW-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.45, ALogP 5.3, HBA 4, HBD 2, PSA 55.29, QED 0.45
Compound (SMILES): O=C(COc1ccc(F)c(F)c1)N[C@H]1CC[C@@H](Nc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: IMLJSXYNDXYBTJ-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 493.48, ALogP 5.69, HBA 4, HBD 2, PSA 55.29, QED 0.42
Compound (SMILES): O=C(COc1cccc(Cl)c1)N1CCC(Nc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: OZPYRLKQTNYVIA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 478.9, ALogP 5.03, HBA 5, HBD 1, PSA 59.39, QED 0.54
Compound (SMILES): Cc1cccc(OCC(=O)NCC2CN(Cc3ccn(-c4ccc(C(C)(C)C)cn4)c3)C2)c1
InChIKey: RZRDGTCWTQRVAM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.6, ALogP 4.11, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): NCCC(=O)NCCc1c[nH]cn1
InChIKey: ANRUJJLGVODXIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.23, ALogP -0.58, HBA 3, HBD 3, PSA 83.8, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)OCC(Cl)(Cl)Cl)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: DINDUEXSAMHHDB-ARDBEANASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 517.97, ALogP 6.69, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN1C[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N(C)C)CC[C@@]54C)[C@@H]2CC[C@@H]3C1=O
InChIKey: PQSIXDAWRTXGGA-SFXHKCFJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 356.55, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CN[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5C(=O)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YLAZTJOMKRZOCO-IRJMEDETSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 342.53, ALogP 3.61, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: SMOKXAYUYIKLDV-HARDVPCQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.61, ALogP 4.73, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: BGUOULYMBRTBAW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 475.93, ALogP 4.04, HBA 6, HBD 2, PSA 83.8, QED 0.44
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCN1CCOCC1
InChIKey: CHWPHNBDPFZHBI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 510.38, ALogP 4.69, HBA 6, HBD 2, PSA 83.8, QED 0.39
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: ARBSTLGRZNKZRL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.44, ALogP 3.95, HBA 6, HBD 2, PSA 89.15, QED 0.43
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: AYQQJJCXYWRTDC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.89, ALogP 4.6, HBA 6, HBD 2, PSA 89.15, QED 0.39
Compound (SMILES): O=C1OC(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(c2ccc(O)cc2)=C1O
InChIKey: IZHWKWVIPQQUPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.52, ALogP 6.12, HBA 6, HBD 2, PSA 85.22, QED 0.3
Compound (SMILES): O=C1OC(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)=C1O
InChIKey: BRTMYSZAYPNQEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 300.27, ALogP 2.37, HBA 6, HBD 4, PSA 107.22, QED 0.63
Compound (SMILES): O=C1OC(c2ccc(O)c(O)c2)C(c2ccc(O)cc2)=C1O
InChIKey: FZVVHOMGSDJSNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 300.27, ALogP 2.37, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): O=C1OC(c2cc(O)cc(O)c2)C(c2ccc(F)cc2)=C1O
InChIKey: CIBAEQOJADMANO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 302.26, ALogP 2.8, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1cccnc1
InChIKey: FBJBSTFBCUPJRV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.63, ALogP 4.17, HBA 9, HBD 1, PSA 85.59, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: MUCRYNWJQNHDJH-OADIDDRXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4cc[nH]c4)c3)cccc12
InChIKey: CZGJBGZAXDTRPE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 372.42, ALogP 4.29, HBA 4, HBD 1, PSA 58.47, QED 0.58
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4nccs4)c3)cccc12
InChIKey: GXLBLWPNGBQINY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 390.46, ALogP 4.42, HBA 6, HBD 0, PSA 55.57, QED 0.52
Compound (SMILES): Cn1ccnc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: KGZNQXIZQVIFHY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 387.44, ALogP 3.7, HBA 6, HBD 0, PSA 60.5, QED 0.54
Compound (SMILES): Cn1cncc1-c1cccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: DLMKTLUJFWTNTR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 387.44, ALogP 3.7, HBA 6, HBD 0, PSA 60.5, QED 0.54
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccccn4)c3)cccc12
InChIKey: RZXHAHWHWMPFDL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 384.44, ALogP 4.36, HBA 5, HBD 0, PSA 55.57, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(CO)o2)cc1
InChIKey: ZXCMCGXJNYVCIH-WSVHSVRVSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 326.35, ALogP 3.52, HBA 5, HBD 2, PSA 79.9, QED 0.46
Compound (SMILES): COc1ccccc1CC(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: UNBJYBWWOZWYAW-HSLSYKTRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 599.56, ALogP 4, HBA 6, HBD 3, PSA 108.13, QED 0.31
Compound (SMILES): COc1cccc(CC(O)c2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)c1
InChIKey: KFQPQAFCVYIRJY-SCBLGKRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 599.56, ALogP 4, HBA 6, HBD 3, PSA 108.13, QED 0.31
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(O)CCc2ccccc2)CC1
InChIKey: YNWVKDNUSNMEBZ-SCBLGKRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 583.56, ALogP 4.38, HBA 5, HBD 3, PSA 98.9, QED 0.31
Compound (SMILES): COc1ccc(CCC(O)c2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CCN)CC2)cc1
InChIKey: WDKZJHHJSVBHLV-KFMIKNBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.59, ALogP 4.39, HBA 6, HBD 3, PSA 108.13, QED 0.28
Compound (SMILES): O=C(COc1cccc(Cl)c1)NCC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: WRFVUKXRRWOQNX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 506.96, ALogP 4.95, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): O=C(COc1cccc(Cl)c1)NCC1CCCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)C1
InChIKey: FOTCYCGIASGDDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.96, ALogP 4.95, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): O=C(COc1ccc(F)c(F)c1)NCC1CN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CCO1
InChIKey: VCKDIMUQTNISDH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.48, ALogP 4.17, HBA 5, HBD 1, PSA 55.73, QED 0.46
Compound (SMILES): Fc1ccc(-c2cnc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]2)cc1
InChIKey: QUNKIBBCFRVCCE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.5, ALogP 6.4, HBA 3, HBD 1, PSA 36.85, QED 0.34
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)C6CC6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: LCZAZRCQHQJMDO-CVFFWCAWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.65, ALogP 5.12, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: TTZKMXJRVUDQEX-HKUZGXNYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 446.68, ALogP 6.02, HBA 2, HBD 0, PSA 23.55, QED 0.52
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: BGHMFFCWINSZMO-YTLNYRDXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.69, ALogP 5.89, HBA 3, HBD 0, PSA 47.34, QED 0.51
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(-c4ccc5cc[nH]c5c4)cnc3c12
InChIKey: YYFOGNITDRWPJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 361.43, ALogP 3.54, HBA 6, HBD 1, PSA 66.81, QED 0.52
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCn1ccnc1
InChIKey: PNTYTKGROPLTAM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 491.33, ALogP 5.25, HBA 6, HBD 2, PSA 89.15, QED 0.34
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
InChIKey: XPXBNZVQUPUXHO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.45, ALogP 3.66, HBA 5, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZVUWIVSUGDFQFO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 433.9, ALogP 4.31, HBA 5, HBD 3, PSA 83.36, QED 0.32
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(c(-c4c(Cl)cccc4Cl)cc21)C(=O)NC3=O
InChIKey: WEIYKGMSZPBORY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.34, ALogP 4.97, HBA 5, HBD 3, PSA 83.36, QED 0.29
Compound (SMILES): O=C1OCC(c2ccc(O)cc2)=C1O
InChIKey: ORMHPTKPKXMBNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 192.17, ALogP 1.22, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1
InChIKey: WOMVHMROIRAEMO-AHKZPQOWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 567.73, ALogP 4.36, HBA 7, HBD 3, PSA 119.83, QED 0.25
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2ccccc2[nH]1
InChIKey: FFRPRCXHZNQCIA-XYOKQWHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccncc1)c1nc2ccccc2[nH]1
InChIKey: UAYSGZKWDMQVHC-FMIVXFBMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.27, ALogP 3.02, HBA 3, HBD 1, PSA 65.36, QED 0.71
Compound (SMILES): N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2s1
InChIKey: CNCAYVJOGWWUPY-VQHVLOKHSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 54760 nM (pChEMBL 4.260000228881836)
Descriptors: MW 313.36, ALogP 4.33, HBA 6, HBD 0, PSA 79.82, QED 0.41
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ccncc4)c3)cccc12
InChIKey: KSNSBARHJBNSPW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.44, ALogP 4.36, HBA 5, HBD 0, PSA 55.57, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4ncccn4)c3)cccc12
InChIKey: QFBDOPBIMKZKDN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.42, ALogP 3.75, HBA 6, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc(-c4cncnc4)c3)cccc12
InChIKey: IQJAFXZUJLSTMN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.42, ALogP 3.75, HBA 6, HBD 0, PSA 68.46, QED 0.53
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4ccccc4)s3)cccc12
InChIKey: PGNOVLCQGXXEHZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.5, ALogP 6.18, HBA 4, HBD 0, PSA 33.45, QED 0.42
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4ccccc4)cs3)cccc12
InChIKey: CCYGYSQZRLJRHQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.5, ALogP 6.18, HBA 4, HBD 0, PSA 33.45, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: UOIUXHFXWVZDEI-WTJGCYTNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.39, ALogP 4.44, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)ccc1O
InChIKey: IHRNYHWGJUMPFJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse BMDM cells assessed as reduction in IL-1beta release by ELISA
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.39, ALogP 4.09, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CCCC(C)(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: YITZPDPKIYHCPP-BRIWLPCBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.9, QED 0.43
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
InChIKey: JZJFNFLHVQOGSO-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.9, QED 0.43
Compound (SMILES): CC(C)CC(O)c1ccccc1N1CCN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)CC1
InChIKey: KXLCDKFSKSDYSO-FKHAVUOCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.44, ALogP 4.29, HBA 4, HBD 2, PSA 69.8, QED 0.64
Compound (SMILES): CC(C)C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1
InChIKey: SDIJSIKQAJHHJU-ISKFKSNPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 521.49, ALogP 3.41, HBA 5, HBD 3, PSA 98.9, QED 0.47