lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(CCN4CCOCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: PREWUSRAKQXGHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.05, ALogP 5.02, HBA 5, HBD 2, PSA 74.43, QED 0.4
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIKey: PYSZDOCTWCNJRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.41, ALogP 4.36, HBA 8, HBD 2, PSA 116.79, QED 0.41
Compound (SMILES): FC(CNCCc1ccccn1)=C1CCCC1
InChIKey: VZQVSNPEEMNOST-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.32, ALogP 3.01, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): COc1ccc(CNCC(F)=C2CCCCC2)cc1
InChIKey: VIECZYHRYKTBNO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 263.36, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12
InChIKey: KTQHWSWXJVQQSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 421.57, ALogP 5.01, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1cccc2ccccc12
InChIKey: WPRZEOAUFXLXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 435.55, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: TYYXFZFUUWYFQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.51, ALogP 4.15, HBA 4, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: XQIZCPRJWQBHCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.05, ALogP 5.95, HBA 4, HBD 2, PSA 65.2, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ccc2c(ccn2CCCN2CCCCC2)c1)c1c(Cl)nc2sccn12
InChIKey: FGBNGCFMRUCMAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 478.04, ALogP 4.68, HBA 7, HBD 1, PSA 71.64, QED 0.42
Compound (SMILES): FC(CNCc1ccc2c(c1)OCO2)=C1CCCCC1
InChIKey: JDLHYRBPXPFPMW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 277.34, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HOGVORDULJMFIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.39, ALogP 1, HBA 5, HBD 4, PSA 147.46, QED 0.46
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4cccc5ccccc45)cc23)CC1
InChIKey: WUSDVPWNSLONFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 419.55, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): CN(C)CCn1ccc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc21
InChIKey: MMVUKQDPMLJEFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.51, ALogP 4.16, HBA 4, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): O=S(=O)(CCc1cccc2ccccc12)Nc1ccc2ccn(CCN3CCCC3)c2c1
InChIKey: PUEFBMXPPPGAQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 194.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 447.6, ALogP 4.87, HBA 4, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
InChIKey: JVYUJTOTNLYRGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.07, ALogP 6.03, HBA 4, HBD 2, PSA 65.2, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccccc2S(N)(=O)=O)cc1
InChIKey: HQTKUXAQQZUVLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(-n2ccnc2C)c1
InChIKey: GIZJTKMNZOZPFC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 547.5, ALogP 4.86, HBA 10, HBD 2, PSA 134.61, QED 0.31
Compound (SMILES): CN(C)CCn1ccc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21
InChIKey: GLMWOXAKQHRWJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.51, ALogP 4.16, HBA 4, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4ccccc34)CC1)C(=O)OC2
InChIKey: CQOGVGNMAYDRNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 246.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 436.53, ALogP 4.46, HBA 4, HBD 0, PSA 66.92, QED 0.61
Compound (SMILES): CCN(CC)CCn1ccc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21
InChIKey: AXGGGTRPIRGIEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 116.2 nM (pChEMBL 6.929999828338623)
Descriptors: MW 421.57, ALogP 4.94, HBA 4, HBD 1, PSA 54.34, QED 0.44
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1
InChIKey: NEQVWQFPMMPYCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 543.6, ALogP 4.12, HBA 10, HBD 1, PSA 107.18, QED 0.27
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(Cl)c1
InChIKey: AXGPHCKLDUJMDG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 560.06, ALogP 4.63, HBA 10, HBD 1, PSA 107.18, QED 0.26
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1OC
InChIKey: FWIJIHFRTMRDGR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 555.64, ALogP 3.99, HBA 11, HBD 1, PSA 116.41, QED 0.25
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C)c1
InChIKey: ACXYAWRZKJOIKY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 539.64, ALogP 4.29, HBA 10, HBD 1, PSA 107.18, QED 0.27
Compound (SMILES): FC(CNCc1ccc(F)cc1)=C1CCCCC1
InChIKey: WTEUADIZKYHXJG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 251.32, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): FC(CNCc1cccc(C(F)(F)F)c1)=C1CCCCC1
InChIKey: KAMPFKTYMJXRMN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 301.33, ALogP 4.98, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GZLBYEAKTVNBMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.42, ALogP 0.98, HBA 6, HBD 4, PSA 156.69, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1ccc2ccccc2c1
InChIKey: GQVMAJQCWHEMNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 435.55, ALogP 4, HBA 4, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4cccc5c(Cl)cccc45)cc23)CC1
InChIKey: FOZBVYAUADUFLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 454, ALogP 5.58, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(CN(C)C)c3c2)sc2ccc(Cl)cc12
InChIKey: HEXLAVRQPAXCGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.99, ALogP 5.21, HBA 4, HBD 2, PSA 65.2, QED 0.45
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
InChIKey: RZAXUKVIIWUIOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at 5-HT6 receptor (unknown origin)
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 423.95, ALogP 3.44, HBA 6, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): Nc1nc(-c2cccc(CN3CCN(c4ccccc4)CC3)c2)cc2nc(-c3ccco3)nn12
InChIKey: FGGNAZTZLVVXBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 451.53, ALogP 3.96, HBA 8, HBD 1, PSA 88.72, QED 0.43
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1
InChIKey: GKKIVFJXCJQEHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 525.61, ALogP 3.98, HBA 10, HBD 1, PSA 107.18, QED 0.29
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc12
InChIKey: FRCCLVAZMCTOLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 329.36, ALogP 4.12, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: NNOQYOQAMVAXME-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 416.41, ALogP -0.19, HBA 6, HBD 4, PSA 164.53, QED 0.5
Compound (SMILES): COc1cc(-n2ccnc2C)ccc1NC(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: MACXGBZRDGAVDN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.44, ALogP 4.37, HBA 9, HBD 2, PSA 126.02, QED 0.37
Compound (SMILES): CN(C)CCn1ccc2ccc(NS(=O)(=O)CCc3cccc4ccccc34)cc21
InChIKey: YBMWPCIPYFXGAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 421.57, ALogP 4.34, HBA 4, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4c(Cl)cccc34)cc12
InChIKey: VBNSQPAQKREKCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 456.01, ALogP 5.66, HBA 3, HBD 2, PSA 65.2, QED 0.36
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: XHDVQKJVBJXDDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.62, ALogP 5.79, HBA 3, HBD 2, PSA 65.2, QED 0.32
Compound (SMILES): Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4c(N(C)C)cccc34)CC1)C(=O)OC2
InChIKey: PDXGTMPIVRHRAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.6, ALogP 4.52, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: KBHFOWFHBHUVEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): FC(CNCCc1ccccc1)=C1CCCC1
InChIKey: UQFYAODRDKTBKW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 233.33, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): FC(CNCCc1ccccc1)=C1CCCCC1
InChIKey: XUKGUUREEFFZLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 247.36, ALogP 4.01, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): FC(CNC1CCNCC1)=C1CCCCC1
InChIKey: SMGAFMSAHFWHIH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 226.34, ALogP 2.52, HBA 2, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): CCN1CCC(=Cc2c[nH]cn2)CC1
InChIKey: GNEZRTQDFCRQHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 191.28, ALogP 1.91, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1ccc2ccccc2n1
InChIKey: PQKFQFVOESWCRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.54, ALogP 3.39, HBA 5, HBD 2, PSA 87.32, QED 0.48
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc23)CC1
InChIKey: IXFIZZJAUYTVFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 409.96, ALogP 4.49, HBA 4, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(CCN(C)C)c3c2)sc2ccc(Cl)cc12
InChIKey: ZHONXOSWPFCSGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 448.01, ALogP 5.25, HBA 4, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BBBPDAHGBPKVLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.35, ALogP 0.71, HBA 6, HBD 4, PSA 173.53, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: YSQYDENERJPDGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 413.25, ALogP 1.56, HBA 4, HBD 4, PSA 130.39, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)CC1
InChIKey: MLLKJGGUSYHRQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 420.54, ALogP 4.33, HBA 4, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): CCCCN(CCCC)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12
InChIKey: ZMWFJTOJCAGXKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 477.67, ALogP 6.57, HBA 3, HBD 2, PSA 65.2, QED 0.24
Compound (SMILES): O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: RJGHKJBJOGXPNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 151.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.49, ALogP 3.54, HBA 5, HBD 0, PSA 79.81, QED 0.64
Compound (SMILES): CCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
InChIKey: FKOBSOMUJJNZGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.32, ALogP 2.73, HBA 3, HBD 2, PSA 81, QED 0.77
Compound (SMILES): O=C(O)c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: JZQQAMWHSMDRQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 330.34, ALogP 4.72, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): Nc1nc(-c2cccc(CN3CCC(c4ccccc4)CC3)c2)cc2nc(-c3ccco3)nn12
InChIKey: OXCGBGAXZMUJSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 450.55, ALogP 5.01, HBA 7, HBD 1, PSA 85.48, QED 0.4
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc12
InChIKey: QBEDVKUOBOOQJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 440.4, ALogP 5.16, HBA 3, HBD 2, PSA 65.2, QED 0.51
Compound (SMILES): O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIKey: YODWHIXZDXJUBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 125.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.54, ALogP 4.21, HBA 5, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): CCN(CC)CCn1ccc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIKey: MXYXPBVGIKNZEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 140.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.57, ALogP 4.94, HBA 4, HBD 1, PSA 54.34, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12
InChIKey: VIFGXFJFKMSNKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.51, ALogP 4.23, HBA 3, HBD 2, PSA 65.2, QED 0.52
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C(N)=O)c1
InChIKey: XEHHJCXFVJSRRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 510.44, ALogP 3.46, HBA 9, HBD 3, PSA 159.88, QED 0.33
Compound (SMILES): CC(C)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: FYVNUXLQHUNBRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 207.32, ALogP 2.07, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CC(C)N1CCC(CCc2c[nH]cn2)CC1
InChIKey: KGARMEDKTMPIEF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 221.35, ALogP 2.46, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc23)CC1
InChIKey: YOIWOMIOVRDSRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.59, ALogP 5.44, HBA 3, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3cc(C)n(CCN(C)C)c3c2)sc2ccc(Cl)cc12
InChIKey: YDRGTUPATVNHPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.04, ALogP 5.49, HBA 5, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(CCN4CCCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: HIGZEHKSXXYSGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 474.05, ALogP 5.78, HBA 4, HBD 2, PSA 65.2, QED 0.37
Compound (SMILES): Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4cccnc34)CC1)C(=O)OC2
InChIKey: DQHYACPHPIYGQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 165.9 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.52, ALogP 3.85, HBA 5, HBD 0, PSA 79.81, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: DJHDCPGWYHIZLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 311.34, ALogP 4.89, HBA 3, HBD 1, PSA 61.7, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: ZBWXPJPIZQAKGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.33, ALogP 4.93, HBA 4, HBD 1, PSA 81.05, QED 0.42
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-KYJUHHDHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: ATSWEXYSJPCPHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 410.46, ALogP 2.47, HBA 4, HBD 4, PSA 130.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FZGFTQFXEIGVHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.87, ALogP 0.32, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): CCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: DJAZNSXADONXRQ-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 627.79, ALogP 1.56, HBA 8, HBD 4, PSA 189.94, QED 0.09
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc12
InChIKey: UIRIEFKMLBIEPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 447.6, ALogP 5.52, HBA 3, HBD 2, PSA 65.2, QED 0.36
Compound (SMILES): CCN(CC)CCn1ccc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: IHTCWFQJHVITAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.6, ALogP 5.45, HBA 4, HBD 1, PSA 54.34, QED 0.37
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4c(Cl)cccc4c3)cc12
InChIKey: OOIQBABUMXSCPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 427.96, ALogP 4.88, HBA 3, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: NSBCPJHADHWACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 485.4, ALogP 4.5, HBA 8, HBD 2, PSA 116.79, QED 0.36
Compound (SMILES): CC(C)N1CCC(=Cc2c[nH]cn2)CC1
InChIKey: XKODEEQXNYDOBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 205.3, ALogP 2.3, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): c1nc(CC2CCN(C3CCCCC3)CC2)c[nH]1
InChIKey: WAOQTMYPIGWOBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.39, ALogP 3, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): CN(C)CCn1ccc2cc(NS(=O)(=O)Cc3ccccc3)ccc21
InChIKey: BINRIKBSGCZJLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.48, ALogP 3.14, HBA 4, HBD 1, PSA 54.34, QED 0.71
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2n1CCN(C)C
InChIKey: HXOLMWLXGSECNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.98, ALogP 3.67, HBA 7, HBD 1, PSA 71.64, QED 0.5
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCN)C(=O)c1nc2ccccc2s1
InChIKey: FDMCANZBBDCMIJ-ZLNRFVROSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.69, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.25
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCCCC4)cc3Cl)cc2O1
InChIKey: MSWIVEQMJMBBNJ-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.01, ALogP 6.79, HBA 4, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)NCCc2ccccc2)cs1
InChIKey: NUZPYXWXEQRGQT-CVWIZFJUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 646.82, ALogP 1.66, HBA 8, HBD 5, PSA 184.9, QED 0.07
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc3ccccc3c2s1
InChIKey: MKMDZUXFZBUTJY-MGURPGMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 599.76, ALogP 2.99, HBA 7, HBD 4, PSA 155.8, QED 0.08
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: TWECJTVNEQDUIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.79, ALogP 7.37, HBA 5, HBD 1, PSA 58.12, QED 0.16
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: NQGYWVUHSOAKGK-LLLPINGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 563.68, ALogP 2.21, HBA 7, HBD 5, PSA 170.37, QED 0.07
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QIVIRMCXSHIRPU-BXOOBUKZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human alpha thrombin; SB = Slow-binding
Measurement: Ki  430 nM (pChEMBL 6.367000102996826)
Descriptors: MW 563.73, ALogP 2.23, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)c1ccccc1
InChIKey: JFQDTXIAKGVOKU-VDZZXDNDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 535.67, ALogP 1.97, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): Nc1nc(-c2cccc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2)cc2nc(-c3ccco3)nn12
InChIKey: ZSBWBRYZRRUMHA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 520.42, ALogP 5.26, HBA 8, HBD 1, PSA 88.72, QED 0.34
Compound (SMILES): N=C(N)NCCCC(NC=O)C(=O)c1nc2ccccc2s1
InChIKey: ZAZGAQWCQCKJLC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.39, ALogP 0.86, HBA 5, HBD 4, PSA 120.96, QED 0.19
Compound (SMILES): N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIKey: NQABUEUFRXDDFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 387.51, ALogP 2.42, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(O)c1nc2ccccc2s1
InChIKey: AVOZCLSHEAQFBI-KMJPJMMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 551.72, ALogP 1.69, HBA 7, HBD 5, PSA 158.96, QED 0.13
Compound (SMILES): CNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIKey: BBMSXOFCPWEDJA-VXNXHJTFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 535.71, ALogP 3.18, HBA 7, HBD 3, PSA 103.43, QED 0.23
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)cc1
InChIKey: QBSNOPIUTLWCHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 372.38, ALogP 3.22, HBA 4, HBD 3, PSA 124.09, QED 0.5
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCOC)C(=O)c1nc2ccccc2s1
InChIKey: HZJXAXRMAPNSCH-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 522.67, ALogP 3.21, HBA 7, HBD 2, PSA 100.63, QED 0.28
Compound (SMILES): CN[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: YNHVSTZIXAQDDS-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 567.69, ALogP 1.98, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: YRXHPMDKEZLJQE-GEVKEYJPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 596.76, ALogP 4.44, HBA 6, HBD 4, PSA 141.27, QED 0.08
Compound (SMILES): CNC(C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)(c1ccccc1)c1ccccc1
InChIKey: QGNHRVDOQNVKRK-AMVUTOCUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 611.77, ALogP 3.17, HBA 7, HBD 4, PSA 155.8, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(N)=O)cc2s1
InChIKey: BRWGCIHUFVUAFZ-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 592.73, ALogP 0.94, HBA 8, HBD 5, PSA 198.89, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)OC)cc2s1
InChIKey: MFMDLRMWDRKSBV-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 607.74, ALogP 1.63, HBA 9, HBD 4, PSA 182.1, QED 0.07
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4cccc(O)c4)cc3)nc2c1
InChIKey: PMCFOCQQFLSWEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.36, ALogP 3.83, HBA 4, HBD 3, PSA 101.23, QED 0.52
Compound (SMILES): CN(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MWTLPACFPNMFHP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.81, ALogP 7.85, HBA 5, HBD 1, PSA 41.05, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(O)c2ccccc2n1
InChIKey: DSBAJYNIVIRLCB-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.66, ALogP 0.88, HBA 8, HBD 5, PSA 188.92, QED 0.09
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: SJBXZIMBOVUXRR-VJBWXMMDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 563.73, ALogP 2.18, HBA 7, HBD 3, PSA 147.01, QED 0.13
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(=O)c1nc2ccccc2s1)C1CCC(N)CC1
InChIKey: OLRAXPHQDQSAAM-MMHGHRDESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.73, ALogP 3.3, HBA 7, HBD 3, PSA 117.42, QED 0.35
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1)C(=O)c1nc2ccccc2s1
InChIKey: AAZRQCBNNOOVFU-ABLWVSNPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.5, ALogP 0.98, HBA 6, HBD 5, PSA 132.99, QED 0.2
Compound (SMILES): C=CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: FHSBQSAFCXMGMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 529.73, ALogP 7.61, HBA 5, HBD 2, PSA 53.08, QED 0.1
Compound (SMILES): CN(C)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
InChIKey: CAIMQNVKUDPTFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 451.92, ALogP 2.6, HBA 7, HBD 2, PSA 116.64, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc2ccn(CCN3CCCC3)c2c1)c1c(Cl)nc2sccn12
InChIKey: KHSVTQPJGFBVJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity for human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.99, ALogP 3.9, HBA 7, HBD 1, PSA 71.64, QED 0.48
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)c(O)c4)cc3)nc2c1
InChIKey: RQKQQACLXABERV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 379.8, ALogP 4.48, HBA 4, HBD 3, PSA 101.23, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
InChIKey: QCVUVTAXLVLNRP-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against human alpha thrombin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.67, ALogP 3.98, HBA 6, HBD 2, PSA 91.4, QED 0.38
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(OC)cc2s1
InChIKey: AWDHQUNSUCYGTH-NRSZHQCHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 579.73, ALogP 1.85, HBA 8, HBD 4, PSA 165.03, QED 0.1
Compound (SMILES): COCCOc1ccc(C2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1
InChIKey: WRDMAHSXMXZSEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 524.63, ALogP 5.04, HBA 9, HBD 1, PSA 103.94, QED 0.27
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc5ccccc5c4)cc3)nc2c1
InChIKey: PJGNWTVDWTYPDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.42, ALogP 5.27, HBA 3, HBD 2, PSA 81, QED 0.45
Compound (SMILES): CC(=O)N(CCCCSc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WMLGPNPGGGQPET-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 566.82, ALogP 7.76, HBA 5, HBD 1, PSA 58.12, QED 0.15
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C(C)C
InChIKey: KRHCNQAFUSINQB-VBFAWGIDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.72, ALogP 1.99, HBA 7, HBD 5, PSA 164.59, QED 0.09
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)c1nc2ccccc2s1
InChIKey: ZPJOWKKJECJXID-NXCFDTQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1
InChIKey: ITGDBUIAXWXUNV-NXCFDTQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: KFARXBFPTSEBNG-PDQYLBCOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 555.75, ALogP 2.57, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)C(O)C1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: RQVVJGCQLROSFF-QEWQDDMJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 610.74, ALogP 3.39, HBA 7, HBD 5, PSA 161.5, QED 0.08
Compound (SMILES): OCCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: AOGQLQNSBYGTMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 533.72, ALogP 6.41, HBA 6, HBD 3, PSA 73.31, QED 0.13
Compound (SMILES): CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc12
InChIKey: SBBOTEUDTOUGQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 224.4 nM (pChEMBL 6.650000095367432)
Descriptors: MW 479.97, ALogP 3.38, HBA 7, HBD 2, PSA 116.64, QED 0.31
Compound (SMILES): COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C#N)c1
InChIKey: XKZYORMXFAIYCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 550.62, ALogP 3.85, HBA 11, HBD 1, PSA 130.97, QED 0.27