lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: DTEQOLGYYWWQRS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.18, ALogP 4.45, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): N#Cc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: PHJMVHOGZUBLSY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.19, ALogP 4.41, HBA 3, HBD 1, PSA 65.36, QED 0.55
Compound (SMILES): CN(C)c1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: QJSPTDMRGSOWCK-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 6264 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.25, ALogP 4.61, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Oc1ccccc1-c1nc2cnc3cc(Br)ccc3c2[nH]1
InChIKey: QRIYBCJOUTZTKR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 4116 nM (pChEMBL 5.389999866485596)
Descriptors: MW 340.18, ALogP 4.25, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): Clc1ccccc1-c1nc2c(Oc3ccccc3)nc3cc(Br)ccc3c2[nH]1
InChIKey: KRZSQBOYXWQIJZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.72, ALogP 6.99, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): Clc1ccccc1-c1nc2c(OC3CCCCC3)nc3cc(Br)ccc3c2[nH]1
InChIKey: HVOKRJFIBSYJID-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 456.77, ALogP 6.91, HBA 3, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): Clc1ccccc1-c1nc2c(OCc3ccccc3)nc3cc(Br)ccc3c2[nH]1
InChIKey: DMFWJPBDVHOAND-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 464.75, ALogP 6.77, HBA 3, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): COc1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: QTHYAWBUGINVLE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.65, ALogP 5.2, HBA 3, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CCOc1nc2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: FSDAYSZWCKJNII-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 402.68, ALogP 5.59, HBA 3, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2c2[nH]c(-c3ccccc3Cl)nc12
InChIKey: WTAIERVWPQNXDM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of microsomal PGES1 transfected in human HEK293 cells assessed as PGE2 production after 60 mins by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 374.63, ALogP 4.49, HBA 2, HBD 2, PSA 61.54, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)ccc3=O)CC2)c1
InChIKey: NNCGMLUTAMGCGM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465, ALogP 4.79, HBA 5, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c(C)c(C)c3=O)CC2)c1
InChIKey: HJBHPJMKFHURAF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.05, ALogP 5.41, HBA 5, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4c(c3=O)CCCC4)CC2)c1
InChIKey: IYYLTRDURGLWFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 519.09, ALogP 5.67, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccsc4c3=O)CC2)c1
InChIKey: GTDIOGFHGYUTBU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.09, ALogP 6.01, HBA 6, HBD 1, PSA 67.23, QED 0.32
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: PKRAXBBHKJLMPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.06, ALogP 5.95, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccc(F)cc4c3=O)CC2)c1
InChIKey: JDZUOOLTFGPZIL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 533.05, ALogP 6.08, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4ccc(Cl)cc4c3=O)CC2)c1
InChIKey: VKZMHFHAIRROAK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.5, ALogP 6.6, HBA 5, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): COc1ccc2c(-c3ccc(Cl)cc3)nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c2c1
InChIKey: YRVJUNSQURNVPU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 545.08, ALogP 5.95, HBA 6, HBD 1, PSA 76.46, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4cc(F)ccc4c3=O)CC2)c1
InChIKey: HXXDWHPASFYTGU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.05, ALogP 6.08, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4cc(Cl)ccc4c3=O)CC2)c1
InChIKey: KTRCYCJPMDYGHD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.5, ALogP 6.6, HBA 5, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4cc(C)ccc4c3=O)CC2)c1
InChIKey: IBZBJTNMIVRHAR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.08, ALogP 6.25, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4)c4cc(Cl)c(Cl)cc4c3=O)CC2)c1
InChIKey: FQAOMFUPBGQHTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 583.95, ALogP 7.25, HBA 5, HBD 1, PSA 67.23, QED 0.25
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c1
InChIKey: FDLFQOJULDFUDV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.61, ALogP 5.29, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccccc4Cl)c4ccccc4c3=O)CC2)c1
InChIKey: JOSLZDFDRWASRU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 515.06, ALogP 5.95, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4cccc(Cl)c4)c4ccccc4c3=O)CC2)c1
InChIKey: GEBYDLQEEGYWCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.06, ALogP 5.95, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: UVGDXFFEYUYHIP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.6, ALogP 5.43, HBA 5, HBD 1, PSA 67.23, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Br)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: WBDSGODKRKJLTR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.51, ALogP 6.05, HBA 5, HBD 1, PSA 67.23, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: LWZOLPCYBYTCPD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 548.61, ALogP 6.31, HBA 5, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C#N)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: GTIKTNOFZPJLQE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 505.62, ALogP 5.16, HBA 6, HBD 1, PSA 91.02, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c3ccccc23)cc1
InChIKey: MRGUCGVPMUDWRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 510.64, ALogP 5.3, HBA 6, HBD 1, PSA 76.46, QED 0.35
Compound (SMILES): CSc1ccc(-c2nn(CCCN3CCC(c4cccc(NC(C)=O)c4)CC3)c(=O)c3ccccc23)cc1
InChIKey: KUJVSGCQMWXWPP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.71, ALogP 6.01, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(N(C)C)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: QBHRICSAYBDLRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 523.68, ALogP 5.36, HBA 6, HBD 1, PSA 70.47, QED 0.34
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: YAORFPRBMUAWRL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 494.64, ALogP 5.6, HBA 5, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(C(C)C)cc4)c4ccccc4c3=O)CC2)c1
InChIKey: GDEKCPQOTZHLSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 522.69, ALogP 6.42, HBA 5, HBD 1, PSA 67.23, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(F)cc4F)c4ccccc4c3=O)CC2)c1
InChIKey: KJAXXBXHUGSEDK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.59, ALogP 5.57, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)CC2)c1
InChIKey: YVVMAGRTTSOPEO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.59, ALogP 5.57, HBA 5, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4Cl)c4ccccc4c3=O)CC2)c1
InChIKey: QQBJRMBDLBYGBZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 549.5, ALogP 6.6, HBA 5, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)c(Cl)c4)c4ccccc4c3=O)CC2)c1
InChIKey: JSBHQOJTHCQAQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.5, ALogP 6.6, HBA 5, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)cc4F)c4ccccc4c3=O)CC2)c1
InChIKey: BPINRSGEBWYMRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.05, ALogP 6.08, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(Cl)c(F)c4)c4ccccc4c3=O)CC2)c1
InChIKey: BTIBOXRUOJMCMC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.05, ALogP 6.08, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4cc(F)cc(F)c4F)c4ccccc4c3=O)CC2)c1
InChIKey: YSEMDDIGVSGXKZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.58, ALogP 5.71, HBA 5, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4c(F)c(F)c(F)c(F)c4F)c4ccccc4c3=O)CC2)c1
InChIKey: ZYWZWAPBWGKDQY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human recombinant MCH-R1 expressed in CHO cell membrane after 90 mins by time-resolved fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.56, ALogP 5.99, HBA 5, HBD 1, PSA 67.23, QED 0.17
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: PVEUUUJZCFCCIZ-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 480.21, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: IFSUDRKRFIOLEE-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cc1
InChIKey: VFALVCAGLMEJLW-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.65, ALogP 4.6, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: WLACYMKJIFQEMV-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 537.26, ALogP 3.9, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: JAALGXQNNUUENT-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.22, ALogP 3.81, HBA 4, HBD 3, PSA 102.22, QED 0.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(I)cc1
InChIKey: VQRZUDVUZCFTDO-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 606.1, ALogP 4.55, HBA 3, HBD 3, PSA 78.43, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1C
InChIKey: FDDOLFDMTDIZNX-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.26, ALogP 4.56, HBA 3, HBD 3, PSA 78.43, QED 0.27
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: OUDVCJKXBXYAJV-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): CCc1cccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)c1
InChIKey: BPSRISCSIVKJDI-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 508.26, ALogP 4.5, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cn(-c3ccccc3)nn2)cc1
InChIKey: DEECQNVLWFLNTJ-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIKey: GESAHKRRNZDSAD-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 604.35, ALogP 6.84, HBA 3, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NRJBJQJGONXISQ-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 563.32, ALogP 5.07, HBA 5, HBD 3, PSA 91.32, QED 0.23
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1
InChIKey: DAIFBJJFPUJAIH-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2ccccc12
InChIKey: CXTGQWXMAKACCU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: RFDGYNNXFQVRFM-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2ccccc2c1
InChIKey: RRWQSJCXNLQODI-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.27, ALogP 5.1, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AQHUSSNCQKXHOD-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 556.3, ALogP 5.61, HBA 3, HBD 3, PSA 78.43, QED 0.21
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2cc3ccccc3cc2c1
InChIKey: JUVWQWOADPQPFM-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cc2ccccc2c2ccccc12
InChIKey: HJRQSMKNJOBECK-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc2cc3ccccc3cc12
InChIKey: OOPMTJXKNGQOOY-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 580.33, ALogP 6.25, HBA 3, HBD 3, PSA 78.43, QED 0.13
Compound (SMILES): O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
InChIKey: MOKUJYDZSIDWRN-UHFFFAOYSA-N
Target: Histone deacetylase-like amidohydrolase (SINGLE PROTEIN), Alcaligenes sp. (strain DSM 11172) (Bordetella sp. (strain FB188))
UniProt: Q70I53
Assay: Inhibition of Bordetella FB188 HDAH using Boc-L-Lys(acetyl)-MCA as substrate by fluorogenic enzymatic assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 540.3, ALogP 6.08, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccccc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: UOHORWWEKWZQRW-QMTYFTJSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 31.21 nM (pChEMBL 7.510000228881836)
Descriptors: MW 569.52, ALogP 8.74, HBA 3, HBD 0, PSA 38.77, QED 0.28
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: YAKPKGODMGWIFM-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 587.51, ALogP 8.88, HBA 3, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(Cl)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: HITJHBLXJVVHCO-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 603.96, ALogP 9.4, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(Br)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: YUFSSHWLPYHYJD-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 648.41, ALogP 9.51, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(I)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: HVUKQARLYJBURL-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 695.41, ALogP 9.35, HBA 3, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C#N)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: POUKHOTXSSSBQK-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 594.53, ALogP 8.62, HBA 4, HBD 0, PSA 62.56, QED 0.27
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc([N+](=O)[O-])cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: OMIHINILCCDSPU-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 614.51, ALogP 8.65, HBA 5, HBD 0, PSA 81.91, QED 0.15
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(N)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: CMBZJKACCBZLKU-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 296.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 584.53, ALogP 8.33, HBA 4, HBD 1, PSA 64.79, QED 0.23
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: YHEAIEMCJWMEFT-SOKVYYICSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 583.54, ALogP 9.05, HBA 3, HBD 0, PSA 38.77, QED 0.27
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: VKFHBYVCBFASIN-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 611.6, ALogP 9.87, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(C)(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: RZHCMXVGWQCDSA-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 625.62, ALogP 10.04, HBA 3, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(SC)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: KFUBEPIOBAFIHM-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 615.61, ALogP 9.47, HBA 4, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): CCCSc1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIKey: HZWUMWZGCZLLHV-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 643.66, ALogP 10.25, HBA 4, HBD 0, PSA 38.77, QED 0.17
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(SC(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: VHECVVWOCPJJKP-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 689.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 643.66, ALogP 10.24, HBA 4, HBD 0, PSA 38.77, QED 0.18
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(SC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: PVHHYGHRHNPNEN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 669.58, ALogP 10.36, HBA 4, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C2=CCCC2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: HVRSUMGIPHJDGP-RQZFFVEVSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 254.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 635.62, ALogP 10.31, HBA 3, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(C)(C)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: PISLWDPXGYPJNM-HPGBDJQBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 629.59, ALogP 9.95, HBA 3, HBD 0, PSA 38.77, QED 0.24
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(C)(C)O)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: HDLHKGMUBCLFFL-HPGBDJQBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 627.6, ALogP 8.97, HBA 4, HBD 1, PSA 59, QED 0.27
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C2CC2)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: GFQNLYSOTQBZGR-ADKRDUOOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 609.58, ALogP 9.62, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(S(C)(=O)=O)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: WVDPYKNZKHSIRD-OQRWROFFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 647.61, ALogP 8.15, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): CCCS(=O)(=O)c1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIKey: UNAKLSFZKFEYKK-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 6935 nM (pChEMBL 5.159999847412109)
Descriptors: MW 675.66, ALogP 8.93, HBA 5, HBD 0, PSA 72.91, QED 0.21
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(C)C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: QOHVFBFFWWHGNL-YRVHBCJASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 2599 nM (pChEMBL 5.579999923706055)
Descriptors: MW 675.66, ALogP 8.93, HBA 5, HBD 0, PSA 72.91, QED 0.22
Compound (SMILES): Nc1cc2ccccc2cc1C(=O)O
InChIKey: XFXOLBNQYFRSLQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate by spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 187.2, ALogP 2.12, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): N/C(=N/OC(=O)c1cc2ccccc2oc1=O)c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: DJSVCIFLQYDQPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate by Ehrlich's method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.38, ALogP 4.99, HBA 8, HBD 1, PSA 147.26, QED 0.09
Compound (SMILES): N/C(=N\OC(=O)c1ccccc1Cl)c1cccc(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: KHRAESRFTNGRFQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate by Ehrlich's method
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 463.34, ALogP 4.44, HBA 5, HBD 1, PSA 98.82, QED 0.25
Compound (SMILES): Cc1nnsc1C(=O)O/N=C(/N)COc1ccc(C2SCCS2)cc1
InChIKey: JLYDOVHVLXVZBV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate by Ehrlich's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.52, ALogP 2.83, HBA 9, HBD 1, PSA 99.69, QED 0.34
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(S(=O)(=O)C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: OWPULFPFIZREGJ-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 701.58, ALogP 9.04, HBA 5, HBD 0, PSA 72.91, QED 0.23
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: PXYUUQSMMYUYSP-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.42, ALogP 2.55, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): O=C1CCC(c2ccc(OCCCN3CCCC3)cc2)=NN1
InChIKey: YYRZMPMUNUDJOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.39, ALogP 2.17, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(C)C(=O)CC2)cc1
InChIKey: MCRIGRHXRPURON-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.44, ALogP 2.9, HBA 4, HBD 0, PSA 45.14, QED 0.75
Compound (SMILES): CC(C)N1N=C(c2ccc(OCCCN3CCC[C@H]3C)cc2)CCC1=O
InChIKey: ZNBDRTRBCPUCGU-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 357.5, ALogP 3.67, HBA 4, HBD 0, PSA 45.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(CC(F)(F)F)C(=O)CC2)cc1
InChIKey: AUEHJIRPPASYIB-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 397.44, ALogP 3.83, HBA 4, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): O=C1CCC(c2ccc(OCCCN3CCCCC3)cc2)=NN1CC(F)(F)F
InChIKey: YBCATEZOXUMASY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.44, ALogP 3.83, HBA 4, HBD 0, PSA 45.14, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(c3ccccc3)C(=O)CC2)cc1
InChIKey: HEYZSSFLEAIFEF-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 391.52, ALogP 4.47, HBA 4, HBD 0, PSA 45.14, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(Cc3ccccc3)C(=O)CC2)cc1
InChIKey: ZSENVPCQTMOTFC-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.54, ALogP 4.47, HBA 4, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NN(c3ccccn3)C(=O)CC2)cc1
InChIKey: LPOASHGXLCAYTN-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.5, ALogP 3.87, HBA 5, HBD 0, PSA 58.03, QED 0.67
Compound (SMILES): CC1CC(c2ccc(OCCCN3CCC[C@H]3C)cc2)=NNC1=O
InChIKey: JRROSJDFFYPDNV-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: CUMDJLVCVBQTKA-YSSOQSIOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCCC2)cc1
InChIKey: SMIRNBCIQIPOFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.42, ALogP 2.41, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(OCCCN2CCCCC2)cc1
InChIKey: BZUWLWGPFBCPCR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.44, ALogP 2.8, HBA 4, HBD 1, PSA 53.93, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIKey: YPQYVVMLRSSTFW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)CC2(C)C)cc1
InChIKey: IOBNDNZQHVJSNG-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.47, ALogP 3.19, HBA 4, HBD 1, PSA 53.93, QED 0.81