lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: GNPHXSWFFDBXMD-PEDHHIEDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 binding to VCAM-1 in ELISA.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 590.68, ALogP -3.23, HBA 10, HBD 8, PSA 272.63, QED 0.06
Compound (SMILES): CCCc1nc(C(C)C)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: XHISRMRFXXRDLA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.48, ALogP 5.07, HBA 4, HBD 2, PSA 92.42, QED 0.54
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: RPPSISNKOJBLTQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.36, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)C(F)(F)F)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BBTJOYSQCCPFSK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.53, ALogP 4.91, HBA 4, HBD 1, PSA 90.28, QED 0.57
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: PSCRAVTXPHMMAT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 610.41, ALogP 5.28, HBA 8, HBD 1, PSA 116.19, QED 0.25
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)c(OC)ccc12
InChIKey: SIIOIQCKIFYUAT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.94, ALogP 6.5, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1
InChIKey: VIDMDSAEBJOREI-XZOYJPPVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 564.6, ALogP 2.94, HBA 8, HBD 4, PSA 176.93, QED 0.23
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2nccs2)c1
InChIKey: PCSOOCRUFAOYIE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.67, ALogP 5.29, HBA 10, HBD 1, PSA 121.76, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
InChIKey: BJKPLGBHQFGDAZ-VJBWXMMDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.66, ALogP 2.86, HBA 6, HBD 4, PSA 124.6, QED 0.17
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C(C)C)nc12
InChIKey: WDIQROGJMLSXOC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.45, ALogP 7.7, HBA 4, HBD 0, PSA 33.95, QED 0.34
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(O)ncc2CC3(O)C1C5
InChIKey: LCNCABZWEXDLGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]DAMGO as radioligand
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 353.38, ALogP 0.81, HBA 7, HBD 3, PSA 98.94, QED 0.64
Compound (SMILES): CCCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: MTOPYAFHQJAORJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 417.38, ALogP 6.27, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5
InChIKey: XUUWKSLSKQMXRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]DAMGO as radioligand
Measurement: Ki = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 413.48, ALogP 2.77, HBA 6, HBD 2, PSA 78.71, QED 0.64
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2SCCOc2ncccn2)c1
InChIKey: QGRASIBHNIRVJH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 567.69, ALogP 5.34, HBA 10, HBD 1, PSA 125.42, QED 0.14
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: QBIRETGBCIAZCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor)
Measurement: Kd = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCC(=O)N1CCCCC1
InChIKey: JGDZWFWOFXHEPP-CTDXOEGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.7, ALogP 0.45, HBA 6, HBD 4, PSA 177.21, QED 0.16
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ccccc2)c1
InChIKey: WNYYYKJCROFOGD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 549.65, ALogP 5.83, HBA 8, HBD 1, PSA 108.87, QED 0.23
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: SUYDJIHTAHBJRR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human CRF1 receptor expressed in CHO cells using [125I]-o-CRF as the radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 387.35, ALogP 7.14, HBA 2, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(C)cc3Cl)n(CC)nc12
InChIKey: JORXEWTZTDUBPF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 396.97, ALogP 6.01, HBA 4, HBD 0, PSA 33.95, QED 0.49
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(CC)nc12
InChIKey: PNQCVWIEGKXXQH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.43, ALogP 7.14, HBA 4, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: JNRREYMMQMIFGM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 391.35, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): CCCCC1=NC2(CCN(C(C)=O)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YRXAHPAFGQQDEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 461.56, ALogP 4.36, HBA 4, HBD 1, PSA 90.28, QED 0.66
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cccc2ccccc12)CC3
InChIKey: WQDNEECOLYBIOR-VJBMBRPKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.52, ALogP 2, HBA 5, HBD 3, PSA 132.88, QED 0.43
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cc3)cccc12
InChIKey: JBZGTVHEOXDXKQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.91, ALogP 6.49, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YPAWMJLSBPSGII-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 422.48, ALogP 4.17, HBA 5, HBD 3, PSA 112.65, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2N1)C(N)=O
InChIKey: BTSSBMGYUFYJPI-UXXDJHJKSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 646.58, ALogP 1.76, HBA 7, HBD 6, PSA 171.88, QED 0.17
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1
InChIKey: ZNXOKLWCOWOECF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human smooth muscle ETA receptor expressed in fall armyworm sf9 cell membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(CCC)nc12
InChIKey: NWTNSJUZFWVFKP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.45, ALogP 7.53, HBA 4, HBD 0, PSA 33.95, QED 0.32
Compound (SMILES): Cc1cn([C@H]2CC(F)(F)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JQMYGAWECCNTIR-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit HIV reverse transcriptase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 262.21, ALogP -0.24, HBA 5, HBD 2, PSA 84.32, QED 0.77
Compound (SMILES): CCCCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: JXELTGMXNFAUNO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.41, ALogP 6.66, HBA 4, HBD 0, PSA 33.95, QED 0.37
Compound (SMILES): CCCN(C)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: QMPWDKADELJZDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.29, ALogP 5.1, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): Cn1c(=O)c2nc(CCCC(=O)O)[nH]c2n(C)c1=S
InChIKey: HAHTZBMNUQFBCT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 282.33, ALogP 0.74, HBA 6, HBD 2, PSA 92.91, QED 0.81
Compound (SMILES): Cn1c(=O)c2nc(CCCC(=O)O)[nH]c2n(C)c1=O
InChIKey: NGBYKZGOXFIONW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 266.26, ALogP -0.63, HBA 6, HBD 2, PSA 109.98, QED 0.77
Compound (SMILES): CCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: AXSAXWWLBPZENZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 389.33, ALogP 5.49, HBA 4, HBD 0, PSA 33.95, QED 0.58
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(C)cc3)cccc12
InChIKey: NTIBJMBGWRKOAK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 332.49, ALogP 6.15, HBA 2, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): CCCN(CCO)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: OTOXJVRJQRHSJI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.32, ALogP 4.46, HBA 5, HBD 1, PSA 54.18, QED 0.67
Compound (SMILES): Cc1cc(Cl)c2cccc(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: BBNQCAXGODUUPF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.62, ALogP 6.17, HBA 1, HBD 0, PSA 12.89, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ncnc(OCCOc3ncc(Br)cn3)c2-c2ccc(C)cc2)cc1
InChIKey: NEXBQRDJLYHMGP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 572.44, ALogP 4.27, HBA 9, HBD 1, PSA 125.42, QED 0.28
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)cccc12
InChIKey: ZJOLQNGRAXKVOK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.35, ALogP 5.62, HBA 4, HBD 0, PSA 34.59, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2Cl)o1
InChIKey: QXTMJQUGIRZSCW-JBUDQFAYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 599.04, ALogP 3.59, HBA 8, HBD 4, PSA 176.93, QED 0.21
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
InChIKey: UAXYYPCBGHLJKQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.38, ALogP 5.55, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCCCCl)Oc1ccccc1-3
InChIKey: YRVFOAARONPYKD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 367.92, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(=O)c1ccccc1)C(=O)NO
InChIKey: COZHGIMDIFUAQT-FSSWDIPSSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.63, ALogP 2.6, HBA 6, HBD 4, PSA 138.59, QED 0.18
Compound (SMILES): O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(Br)cc1
InChIKey: KTIAVDWJHSVFJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.22, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.89
Compound (SMILES): O=C(Nc1cc(C2CCC2)[nH]n1)c1ccc(Br)cc1
InChIKey: IFWRXHDSVNMZIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 320.19, ALogP 3.69, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(Cl)c(Cl)c1
InChIKey: CSEWCIIPSWNSJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.16, ALogP 3.85, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1
InChIKey: SCOSJTHYNURMHO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin B receptor (ETB-receptor) in rat cerebellum membranes
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 630.52, ALogP 5.39, HBA 10, HBD 1, PSA 134.65, QED 0.22
Compound (SMILES): COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)c1ccc[n+](C)c1.[I-]
InChIKey: VBWPGXUFFXZTKG-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 501.6, ALogP 5.25, HBA 6, HBD 0, PSA 70.64, QED 0.15
Compound (SMILES): CCCCn1c(=O)c2c(nc(/C=C/C(=O)O)n2C)n(CCCC)c1=O
InChIKey: FIKYVDWEEHJVOL-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 348.4, ALogP 1.59, HBA 7, HBD 1, PSA 99.12, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)SCCCS3)ccc21
InChIKey: CXCXPZCHVMTIJF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.65, ALogP 6.81, HBA 3, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCCO3)ccc21
InChIKey: HHKUEURFZCEKHR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.51, ALogP 5.37, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): CC(C)c1cc(NC(=O)c2ccc(Br)cc2)n[nH]1
InChIKey: WATZRHFPUUTHEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.18, ALogP 3.55, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C=O)CCC(=O)O)C(C)C
InChIKey: YUXRGGDCVWEIKF-BEBHKVDGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Dissociation constant for inhibition of caspase-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.56, ALogP -0.37, HBA 7, HBD 6, PSA 191, QED 0.18
Compound (SMILES): COCCOc1ncnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1cccc(OC)c1
InChIKey: QBDMBJQWKVYOAA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.58, ALogP 4.4, HBA 8, HBD 1, PSA 108.87, QED 0.42
Compound (SMILES): CCCN(Cc1ccccc1)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: QJPHGILHFFUHDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.59, ALogP 7.55, HBA 2, HBD 0, PSA 16.13, QED 0.33
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ccc(C)cc3Cl)n(CC)nc12
InChIKey: VZPYZPRHLPMGQF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.01, ALogP 6.8, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)c2cccc(c2)NC1=O
InChIKey: LYNBJSJVJXRVTC-BZSNNMDCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4-beta1 binding to VCAM-1 in ELISA.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 504.59, ALogP 0.96, HBA 8, HBD 6, PSA 170.85, QED 0.32
Compound (SMILES): CCCCC1=NC2(CCN(C(=O)c3ccccc3)CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CUECKDQXOVYNLU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.63, ALogP 5.66, HBA 4, HBD 1, PSA 90.28, QED 0.41
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC/C=C(\C)CCC=C(C)C
InChIKey: PCMGNEFMPPLRII-BZCFBNKFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 772.11, ALogP 8.74, HBA 7, HBD 3, PSA 116.56, QED 0.06
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/O)c1ccccc1)C(=O)NO
InChIKey: SRZDPHWYVHVPRF-LOCXMCBZSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.68, ALogP 2.86, HBA 7, HBD 5, PSA 140.12, QED 0.11
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCc1ccccc1)C(=O)NO
InChIKey: PKGJPJPGFGLRRN-VJBWXMMDSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line); value ranges from 30-100
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.65, ALogP 3.18, HBA 5, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1
InChIKey: IZEIWSYVXBMQGE-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.44, ALogP 5.9, HBA 3, HBD 0, PSA 24.83, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIKey: BAHXAEZPSDVZAI-SWWGMKGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: BQCVUFHAOOJMIL-DQEYMECFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 609.44, ALogP 4.3, HBA 5, HBD 3, PSA 96.89, QED 0.27
Compound (SMILES): CCCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OJGPFOAJTXHDGB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 460.54, ALogP 4.05, HBA 7, HBD 3, PSA 129.81, QED 0.34
Compound (SMILES): CCN(CCCOC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: GFNVWRHRRXWKDQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.35, ALogP 5.11, HBA 5, HBD 0, PSA 43.18, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/c3cccc(NC(=O)CCCCC(=O)O)c3)n2C)n(C)c1=O
InChIKey: WXWZEQBQYRYTDC-VAWYXSNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.47, ALogP 1.72, HBA 8, HBD 2, PSA 128.22, QED 0.51
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(CC)nc12
InChIKey: ZYEVEEPLVIVOPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.37, ALogP 6.36, HBA 4, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): CCN(CC)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: COWYWLAVNZJTDL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist]
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.56, ALogP 3.8, HBA 5, HBD 2, PSA 77.57, QED 0.54
Compound (SMILES): CC1(C)CCCN(CC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)C1
InChIKey: MAVFEMPEBAOCIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 450.63, ALogP 3.63, HBA 6, HBD 2, PSA 73.21, QED 0.58
Compound (SMILES): CC(C)CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: CNOXRKDTXMZWLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 424.59, ALogP 3.1, HBA 6, HBD 2, PSA 73.21, QED 0.55
Compound (SMILES): CCCc1nc(C(O)(CC)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZJHURGUOKGOBSR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.54, ALogP 4.95, HBA 5, HBD 3, PSA 112.65, QED 0.4
Compound (SMILES): CCCCN(CCC)c1cc(C)nc2c(-c3c(C)cc(C)cc3C)cccc12
InChIKey: BAXLMZUAHKAOIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards cloned human Corticotropin releasing factor receptor 1 expressed in CHO cells using [125I]o-CRF as the radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.57, ALogP 7.15, HBA 2, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): CCCC(=O)Nc1cc(C2CC2)[nH]n1
InChIKey: KPQLRNNPRYBTLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 193.25, ALogP 2.03, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): OC1(CNCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: XYDQALICSDUWGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 444.58, ALogP 3.3, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): COc1cccc(CC(=O)Nc2cc(C3CC3)[nH]n2)c1
InChIKey: ZRKZVQWEOWMPPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 271.32, ALogP 2.48, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): NC(=O)c1ccc(CC(=O)Nc2cc(C3CC3)[nH]n2)cc1
InChIKey: RJESYXNLLLQOLH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 284.32, ALogP 1.57, HBA 3, HBD 3, PSA 100.87, QED 0.78
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: XYYYFJUWDFFJAL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 418.54, ALogP 5.38, HBA 4, HBD 0, PSA 58.97, QED 0.57
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1C/C=C(\C)CCC=C(C)C
InChIKey: QMUSHXFQMCVHRH-LVWCRJLFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 689.97, ALogP 6.63, HBA 7, HBD 3, PSA 116.56, QED 0.11
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)ncnc2c1.O=C(O)/C=C/C(=O)O
InChIKey: BUBGCMPNXQXGDY-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 454.41, ALogP 6.12, HBA 4, HBD 0, PSA 38.25, QED 0.26
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)OCC=C2c1ccc(Br)cc1
InChIKey: OSBMAYYJTXWHLW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 456.42, ALogP 6.33, HBA 3, HBD 0, PSA 21.7, QED 0.29
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Br)cc1.O=C(O)/C=C/C(=O)O
InChIKey: GTJLOQOSIDZSIO-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 491.45, ALogP 5.05, HBA 4, HBD 0, PSA 58.97, QED 0.33
Compound (SMILES): CN(CCCO)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: JJSHYZXDZPBYJY-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.4, ALogP 4.93, HBA 4, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BUGMWTSCCDYOHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 432.48, ALogP 3.27, HBA 7, HBD 3, PSA 129.81, QED 0.41
Compound (SMILES): CCCc1nc(C(=O)O)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BIROPJKYXVYIEB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.46, ALogP 2.92, HBA 7, HBD 3, PSA 129.81, QED 0.4
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)n(CC)nc12
InChIKey: KFDFFNFTGSLBLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to the human corticotropin releasing factor receptor 1 expressed in HEK273 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 417.38, ALogP 6.36, HBA 4, HBD 0, PSA 33.95, QED 0.45
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)csc2c1.O=C(O)/C=C/C(=O)O
InChIKey: WKQCBYBBZDDYQD-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 458.47, ALogP 7.39, HBA 3, HBD 0, PSA 12.47, QED 0.22
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(c1)CON=C2c1ccc(Br)cc1.O=C(O)/C=C/C(=O)O
InChIKey: YZQHLPZEPLFLIF-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 457.41, ALogP 5.79, HBA 4, HBD 0, PSA 34.06, QED 0.32
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1.O=C(O)/C=C/C(=O)O
InChIKey: RFZPYUJPWREFIL-WLHGVMLRSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc2ccccc2c1
InChIKey: SJZGJLYNRZRTHV-OSJLBECQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCc1ccccc1OC
InChIKey: HXDUHTQOUIWFQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor)
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 610.97, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.09
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor)
Measurement: Kd = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 1124.4
Compound (SMILES): Cc1ccccc1CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NOAJTQIURWLDNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 458.61, ALogP 3.61, HBA 6, HBD 3, PSA 82, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GFDGYIWBCUJICP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.61, ALogP 3.64, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SUWITNHRFXJPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.58, ALogP 3.03, HBA 7, HBD 3, PSA 108.3, QED 0.51
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: WKVCSBFSDHYNAG-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 456.43, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2Cc2ccccc2)cc1
InChIKey: AKPSJDJJPBXDJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.53, ALogP 5.35, HBA 3, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2c2ccccc2)cc1
InChIKey: KTJAGRBGSIVDJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.5, ALogP 5.15, HBA 3, HBD 1, PSA 69.97, QED 0.62
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2C2CCCC2)cc1
InChIKey: VAJMYAASYVMFBN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.52, ALogP 5.3, HBA 3, HBD 1, PSA 69.97, QED 0.72
Compound (SMILES): CCC(C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1cccc2ccccc12
InChIKey: WQPYGRKAOXZYEH-OSJLBECQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesyltransferase
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 693.91, ALogP 6.14, HBA 7, HBD 3, PSA 116.56, QED 0.1
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: HNRLJKSYVDQMAQ-VXKWHMMOSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 557.41, ALogP 4.38, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: YAWNVAQKVARTGQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): CCCCC1=NC2(CCNCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: SLNBALWSFAPJCN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.53, ALogP 4.1, HBA 4, HBD 2, PSA 82, QED 0.71
Compound (SMILES): CCCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GVGMYCZEPTXGBF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.51, ALogP 4.53, HBA 4, HBD 1, PSA 79.2, QED 0.71
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: BCHDLBIUNOJRPR-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: In vitro inhibition of human 2,3-oxidosqualene cyclase.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 431.37, ALogP 5.13, HBA 4, HBD 0, PSA 42.43, QED 0.27
Compound (SMILES): CCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NODORMDBKPDUBB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.54, ALogP 5.69, HBA 3, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: YGDOQMAVWCXZMF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.41, ALogP 5.94, HBA 3, HBD 1, PSA 69.97, QED 0.48
Compound (SMILES): CCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OMZZLVARBWAOMW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.48, ALogP 4.91, HBA 3, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): CC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: QOBDJBMGKSVCPC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 362.43, ALogP 4.13, HBA 3, HBD 1, PSA 69.97, QED 0.89
Compound (SMILES): COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: XMJPTXATQLUYFX-LSQMVHIFSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falciparum.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 593.52, ALogP 2.2, HBA 7, HBD 4, PSA 138.88, QED 0.22
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)c1c(Cl)cccc1Cl
InChIKey: DYPLZZPUFHEBRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.16, ALogP 3.85, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCS3)ccc21
InChIKey: SUYWERXMXNLIPK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 396.55, ALogP 5.7, HBA 3, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CC(C)(C)CNCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: VKYQXKQEYOUENX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]-5-HT from recombinant human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells determined in vitro
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 424.59, ALogP 3.14, HBA 6, HBD 3, PSA 82, QED 0.52