lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: WNLUSIMLVLXZKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 424.36, ALogP 5.09, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: ZMZBHJVQMHCCEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.38, ALogP 5.1, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: MXRMEHBVJBSIPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.4, ALogP 5.34, HBA 5, HBD 1, PSA 73.8, QED 0.29
Compound (SMILES): Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: FBVHMAKBERSOGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.38, ALogP 4.74, HBA 6, HBD 1, PSA 86.69, QED 0.31
Compound (SMILES): O=c1ccc2cnc3ccc(-c4ccc5[nH]ncc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: RZUPLJHIFYYNEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.42, ALogP 6.24, HBA 4, HBD 1, PSA 63.57, QED 0.24
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
InChIKey: RTZKABKOVHLAGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.42, ALogP 6.24, HBA 4, HBD 1, PSA 63.57, QED 0.24
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1F
InChIKey: RUPDNWMDBOSZPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.47, ALogP 6.2, HBA 4, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1F
InChIKey: KWNMYUCUGZGVSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 370.39, ALogP 4.38, HBA 4, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F
InChIKey: VGZQPKZHFCOZCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.41, ALogP 4.39, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1
InChIKey: GBKDNZZWYQFHND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.44, ALogP 5.06, HBA 5, HBD 0, PSA 57.01, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: PBEHJFYEBNZKRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 460.39, ALogP 5.63, HBA 5, HBD 0, PSA 71.57, QED 0.25
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc(N)nc5)cc4c32)ccc1F
InChIKey: MNCPYNULVVMREA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 397.41, ALogP 4.03, HBA 6, HBD 1, PSA 86.69, QED 0.45
Compound (SMILES): Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1F
InChIKey: UVQOCDJZJCSAEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.45, ALogP 5.53, HBA 4, HBD 1, PSA 63.57, QED 0.37
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIKey: IQGMJYILEXBILT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.89, ALogP 6.55, HBA 4, HBD 0, PSA 47.78, QED 0.28
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(Cl)c2C1
InChIKey: DJUWRNXEJLCKJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 465.04, ALogP 5.44, HBA 4, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCn2ncc(C=O)c2C1
InChIKey: LOJUPRHIDKSORB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 458.61, ALogP 4.6, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1Cc2cccn3ncc(c23)C1
InChIKey: LQCUFDIAPSFACZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2long receptor expressed in CHO cells after 60 mins
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 466.63, ALogP 5.39, HBA 4, HBD 1, PSA 49.64, QED 0.32
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-VWLOTQADSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2long receptor expressed in HEK293 cells co-expressing Galphai2 assessed as incorporation of [35S]GTPgammaS into Galphai2 after 30 mins by scintillation counting
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCn2nccc2C1
InChIKey: UTFOVXIJDJSMKK-RUZDIDTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.6, ALogP 4.79, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCN(CCCCNC(C)=O)C1Cc2ccccc2C1
InChIKey: AOMZLKZZYNTVAW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 288.44, ALogP 2.78, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCCCC(=O)NCCCCN(CCC)C1Cc2ccccc2C1
InChIKey: WLQXVFLJINOZPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 330.52, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCN(CCCCNC(=O)Cc1ccccc1)C1Cc2ccccc2C1
InChIKey: XZIQPBDZWFZJRV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.53, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1-c1ccccc1)C1Cc2ccccc2C1
InChIKey: XRULCQHWXQPNKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expressed in HEK293 cells after 60 mins
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 426.6, ALogP 5.74, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SHVQHDKBUNJSTP-PEAOEFARSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1027.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IIIHGTMRSVLZBO-NKUVHBIJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1146.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)O)c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: YMHAKXNSUTUDIO-NXAWWMPUSA-L
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1543.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JMZJCWNFJOHULV-ZTYVOHGWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1098.32
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FBFXUJQRBJTYOV-NKUVHBIJSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1154.42
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NBLUMDFJQQALBR-DRODSASKSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1210.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: RCKPKSSQWGXFSM-GOCTXPOLSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1043.24
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=N)c(S(=O)(=O)[O-])c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)O)c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.[Li+].[Li+]
InChIKey: FTNFSSVLTIZDOZ-YOMPUVKYSA-L
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1559.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(O)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCN)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: PTZRRMMUCKNVAP-CNPIYYERSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 mins
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1226.53
Compound (SMILES): N#CC1(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3Br)n2)CCOCC1
InChIKey: RIZWZUNPJWSHGQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 451.32, ALogP 4.1, HBA 5, HBD 1, PSA 79.94, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2F)c1-c1ccccc1
InChIKey: LPHYHEINQFEEGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 404.45, ALogP 3.79, HBA 5, HBD 1, PSA 79.94, QED 0.72
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: DUXNMXKWQIXZAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 4.3, HBA 5, HBD 1, PSA 79.94, QED 0.68
Compound (SMILES): Cc1c(C(=O)N(C)C2(C#N)CCOCC2)nn(-c2ccccc2Cl)c1-c1ccccc1
InChIKey: YZIGARNHZQBJLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.93, ALogP 4.65, HBA 5, HBD 0, PSA 71.15, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: GBQCPBWPELKWOE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCCCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: VZLUFDGAEWMBID-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.38, ALogP 5.57, HBA 4, HBD 1, PSA 70.71, QED 0.55
Compound (SMILES): N#Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccccc1
InChIKey: ALUOQYLEURYYTB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 476.33, ALogP 3.98, HBA 6, HBD 1, PSA 103.73, QED 0.61
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2cccc(Br)c2)c1-c1ccccc1
InChIKey: QSCASGULDNMCQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccc(Br)cc2)c1-c1ccccc1
InChIKey: QSJJAHPXXIEMLU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465.35, ALogP 4.41, HBA 5, HBD 1, PSA 79.94, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2I)c1-c1ccccc1
InChIKey: YCKWOXSLVHBVIX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.35, ALogP 4.25, HBA 5, HBD 1, PSA 79.94, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2-c2ccccc2)c1-c1ccccc1
InChIKey: DIYUDJTUIZEVQD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.55, ALogP 5.32, HBA 5, HBD 1, PSA 79.94, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2F)cc1
InChIKey: GEOLYIQEFDNFIJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 434.47, ALogP 3.8, HBA 6, HBD 1, PSA 89.17, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2Br)cc1
InChIKey: ZVRXOXFSMYJETP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: VCKIDQVWSDVZCZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.41, ALogP 5.58, HBA 5, HBD 1, PSA 79.94, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
InChIKey: LXVHOKDHTVTNLJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 495.38, ALogP 4.42, HBA 6, HBD 1, PSA 89.17, QED 0.57
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIKey: XVNYMUGONCJJAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.83, ALogP 4.73, HBA 5, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(F)c(Cl)c1
InChIKey: JFVAUGIKDLXENP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.87, ALogP 5.87, HBA 4, HBD 1, PSA 63.57, QED 0.34
Compound (SMILES): Nc1ncc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIKey: LAWZUVPUGNEQHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.83, ALogP 4.37, HBA 6, HBD 1, PSA 86.69, QED 0.43
Compound (SMILES): Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIKey: MCQSCWMBLWNXEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.84, ALogP 4.98, HBA 5, HBD 1, PSA 73.8, QED 0.41
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(F)c1
InChIKey: SZMGOJPKUOPRHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 435.43, ALogP 6.03, HBA 4, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(F)c5)c4c3c2)cn1
InChIKey: WQPJHFLXEKRKAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.38, ALogP 4.22, HBA 5, HBD 0, PSA 52.71, QED 0.43
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIKey: NMJPFRJCPALLRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 485.44, ALogP 6.91, HBA 4, HBD 0, PSA 47.78, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)cc5C(F)(F)F)c4c3c2)cn1
InChIKey: QIOIARAAQRUJPM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells expressing Akt1 S473D mutant assessed as phosphorylation of Akt Thr308 by immunoblotting
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 438.38, ALogP 5.1, HBA 5, HBD 0, PSA 52.71, QED 0.28
Compound (SMILES): O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIKey: GDVQGEPAYBCRBS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.36, ALogP 5.09, HBA 4, HBD 1, PSA 63.57, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: WUGWDFMSJPJUEZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human wild type KIT assessed as [gamma33P]ATP incorporation into polyGluTyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 429.91, ALogP 5.58, HBA 5, HBD 2, PSA 79.8, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: JJGWNUFHPXNGRL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human wild type KIT assessed as [gamma33P]ATP incorporation into polyGluTyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 3, PSA 105.82, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CNC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ODFUOQFYDRWFBE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human wild type KIT assessed as [gamma33P]ATP incorporation into polyGluTyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.96, ALogP 4.7, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C/C=C/C(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: WOJGVNUQOLABAG-HWKANZROSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human wild type KIT assessed as [gamma33P]ATP incorporation into polyGluTyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.56, ALogP 5.04, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C=C(C)C(=O)NCc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: WLOZWKJGFIDROX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human wild type KIT assessed as [gamma33P]ATP incorporation into polyGluTyr after 60 mins by microplate scintillation counting
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 478.56, ALogP 5.04, HBA 6, HBD 3, PSA 108.9, QED 0.31
Compound (SMILES): C[C@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: WNVXQKKSIHKYCX-VIFPVBQESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.38, ALogP 1.41, HBA 7, HBD 3, PSA 118.97, QED 0.65
Compound (SMILES): CC[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: NOAWVMJDSNKUAH-LLVKDONJSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.4, ALogP 1.8, HBA 7, HBD 3, PSA 118.97, QED 0.67
Compound (SMILES): CC(C)[C@@H]1COCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GMHWZMRUVIRLHT-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 3, PSA 118.97, QED 0.66
Compound (SMILES): C[C@@H]1CCCCN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: XWODEDHTMYVLNJ-SNVBAGLBSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.56, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCO[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: NCSQDKMOKNQGSG-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 2.03, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)n1
InChIKey: CQRFXINTEFATOH-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.5, ALogP 3.04, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1
InChIKey: PKLONJIIVGGTJL-HNNXBMFYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.55, ALogP 2.85, HBA 7, HBD 4, PSA 138.84, QED 0.5
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCC[C@H](C(=O)NC3CCCC3)C2)n1
InChIKey: JBDVDZJOAKYYCL-AWEZNQCLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 2.46, HBA 7, HBD 4, PSA 138.84, QED 0.51
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GOEBONIOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: TXXYVBLFLGPQOR-GDBMZVCRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.53, ALogP 3.43, HBA 7, HBD 4, PSA 138.84, QED 0.38
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
InChIKey: FBHNLBFMQWTPTN-WBVHZDCISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 3.89, HBA 7, HBD 4, PSA 124.85, QED 0.36
Compound (SMILES): C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JOAWBRMGMMCJGS-ZBFHGGJFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.58, ALogP 3.24, HBA 7, HBD 4, PSA 138.84, QED 0.48
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
InChIKey: QLPHOXTXAKOFMU-WBVHZDCISA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 462.6, ALogP 3.7, HBA 7, HBD 4, PSA 124.85, QED 0.46
Compound (SMILES): C[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JTGMDPHLGBACAV-YJYMSZOUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.5, ALogP 2.42, HBA 8, HBD 4, PSA 148.07, QED 0.38
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)Nc2ccccc2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: QLCDVXBLLOIZEO-UTKZUKDTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 3.27, HBA 8, HBD 4, PSA 134.08, QED 0.34
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)OC[C@H]2C)n1
InChIKey: ANERBUIPYRATIP-VLIAUNLRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.57, ALogP 2.69, HBA 8, HBD 4, PSA 134.08, QED 0.45
Compound (SMILES): CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
InChIKey: XXCHHDLPUJYVJU-UTKZUKDTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 3.08, HBA 8, HBD 4, PSA 134.08, QED 0.42
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC(NC(=O)c3ccccc3)C2)n1
InChIKey: YUJACPUEEGUFHA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.5, ALogP 2.58, HBA 7, HBD 4, PSA 138.84, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-ZDUSSCGKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: HVNQYDHDQBJAAH-CYBMUJFWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.51, ALogP 2.68, HBA 8, HBD 4, PSA 148.07, QED 0.5
Compound (SMILES): C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: GAMJJHMLLXIWRZ-OCCSQVGLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.54, ALogP 3.07, HBA 8, HBD 4, PSA 148.07, QED 0.49
Compound (SMILES): CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
InChIKey: FGVBXWYMYMNXGE-GDBMZVCRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.59, ALogP 3.73, HBA 8, HBD 3, PSA 125.29, QED 0.53
Compound (SMILES): C[C@@H]1C[C@@H](N(C)C(=O)CC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1
InChIKey: PCTRICLZSMFSET-GDBMZVCRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.59, ALogP 3.29, HBA 7, HBD 3, PSA 130.05, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: JZOJBOMGNJTZMY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.27, ALogP 1.49, HBA 5, HBD 3, PSA 106.5, QED 0.6
Compound (SMILES): CC(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: VBJULRMRDQBSIN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 268.32, ALogP 2.31, HBA 5, HBD 3, PSA 106.5, QED 0.66
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: NQVSRBQAHLEDFP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: QEYGVZZLTIWTEZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.27, ALogP 1.19, HBA 6, HBD 3, PSA 115.73, QED 0.63
Compound (SMILES): CNc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: FUWKNYZEQAGYBA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 255.28, ALogP 1.23, HBA 6, HBD 4, PSA 118.53, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: HABRRQSUPGOZTD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.34, ALogP 2, HBA 6, HBD 4, PSA 118.53, QED 0.58
Compound (SMILES): Nc1nc(NC2CCCC2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: LDKHTALMQVJDPD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.38, ALogP 2.54, HBA 6, HBD 4, PSA 118.53, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: GJYHDNFJPKFHRH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.42, ALogP 3.99, HBA 3, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: QWIXHSWNLCNTEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 334.38, ALogP 2.76, HBA 4, HBD 2, PSA 78.09, QED 0.77
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: ABBVAIMDGQMDHS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 374.44, ALogP 3.68, HBA 4, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ccn1
InChIKey: PQJDGKYKJGBRBM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)ncn1
InChIKey: FHTBSCKDUYIEAH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: PIOIZXPRZMZSES-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.5, ALogP 4.33, HBA 4, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CNc1cccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: ZWMOAJRYSFSITR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2cccc(NC3CC3)n2)c[nH]c1=O)c1ccc(N2CCCCC2)cc1
InChIKey: SZLUNZPKVMPWTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 429.52, ALogP 4.25, HBA 5, HBD 3, PSA 90.12, QED 0.54
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)n1
InChIKey: FLYUZXCAEXNRKM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.47, ALogP 3.12, HBA 6, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1
InChIKey: IVBBODPPELNFAD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.49, ALogP 3.72, HBA 5, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1
InChIKey: CMOPUHDFFUAOMA-NRFANRHFSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.58, ALogP 3.19, HBA 7, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: VUZHFVNCCBPHDB-DEOSSOPVSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.59, ALogP 3.8, HBA 6, HBD 3, PSA 93.36, QED 0.48
Compound (SMILES): CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: NZDYHNKIVWAKJP-VWLOTQADSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.6, ALogP 4.54, HBA 5, HBD 3, PSA 80.47, QED 0.45
Compound (SMILES): CNc1cc(C#N)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
InChIKey: WQFCZTFEEFAYIY-SANMLTNESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.62, ALogP 4.27, HBA 6, HBD 3, PSA 104.26, QED 0.45
Compound (SMILES): O=C1NC(=S)NC(=O)C1C(=O)Nc1ccccc1
InChIKey: JARCFMKMOFFIGZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 263.28, ALogP -0.23, HBA 4, HBD 3, PSA 87.3, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NC3(C#N)CCOCC3)nn2-c2ccccc2I)cc1
InChIKey: XRGMWXYHDFRREL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.36, ALogP 3.83, HBA 7, HBD 1, PSA 112.96, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Br)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1
InChIKey: CKNHQZFDOIAZLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from CB2 receptor
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 560.25, ALogP 4.88, HBA 6, HBD 1, PSA 89.17, QED 0.48
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1ccc(F)cc1
InChIKey: VSIACOBQBILWPO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in rat kidney membranes
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 483.34, ALogP 4.55, HBA 5, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2(C#N)CCOCC2)nn(-c2ccccc2Br)c1-c1cccc(F)c1
InChIKey: CEKDBOWXFYQVFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.34, ALogP 4.55, HBA 5, HBD 1, PSA 79.94, QED 0.59
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1CCc2cc(Oc3ccccc3)ccc2C1
InChIKey: PTLQKIGLQLGNRL-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 396.45, ALogP 5.52, HBA 5, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3CCc4cc(Oc5ccccc5)ccc4C3)o2)n1
InChIKey: TUXKBECWMQCQPK-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.46, ALogP 5.21, HBA 6, HBD 1, PSA 102.52, QED 0.41
Compound (SMILES): Nc1nc(Nc2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: JIJYWPGTRDMEFZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.36, ALogP 2.93, HBA 6, HBD 4, PSA 118.53, QED 0.46
Compound (SMILES): CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: IYWBGQMZDRCNAW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.31, ALogP 1.25, HBA 6, HBD 3, PSA 109.74, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1
InChIKey: YVNIOYKTDJGJGM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.35, ALogP 1.78, HBA 6, HBD 3, PSA 109.74, QED 0.66