lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FLHMNYANIKSKFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.52, ALogP 3.01, HBA 6, HBD 1, PSA 63.24, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: WGUNFTKBYUCLEL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 546.69, ALogP 6.12, HBA 6, HBD 1, PSA 79.31, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: NJVFOFMHUJJIMB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 517.65, ALogP 6.27, HBA 6, HBD 1, PSA 76.07, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DOWMHKGEUBGVCN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 531.67, ALogP 6.66, HBA 6, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: NMXUKCANMSBQDR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 545.7, ALogP 7.05, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: ZPPXQVFYCAJAFB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 464.57, ALogP 6.74, HBA 5, HBD 1, PSA 65.72, QED 0.33
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RIUHJWNFKOJLRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 455.55, ALogP 6.58, HBA 5, HBD 2, PSA 62.16, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LXRGAVBXYQAUEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 455.55, ALogP 6.58, HBA 5, HBD 2, PSA 62.16, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KZGJWJJJDKPFMH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 510.63, ALogP 6.57, HBA 5, HBD 1, PSA 62.24, QED 0.29
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1
InChIKey: CGNLKIUQLVMBMO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 457.55, ALogP 7.01, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1
InChIKey: ZPECPOOQJUIDLY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 457.55, ALogP 7.01, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)c(F)c3)ccc2c1
InChIKey: RCVOOQFPOXBKPQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 475.54, ALogP 7.15, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): O=S1(=O)CC=C(c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)CC1
InChIKey: PRSCKUYRGQJIGJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 493.63, ALogP 5.4, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): O=S1(=O)CCC(c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)CC1
InChIKey: UGWRDFFACAHWMU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 495.64, ALogP 5.49, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CS(=O)(=O)C1CC=C(c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)CC1
InChIKey: XTQWBGVHINEJTO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 521.68, ALogP 6.18, HBA 6, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): Cc1ccc2ccc(-c3cccc(C#N)c3)cc2n1
InChIKey: RPEUOKKTGONULE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGlu5 receptor in rat brain
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): CC(C)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LSMUQPOCAXNDRJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 487.67, ALogP 8.05, HBA 5, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: QQOLSZOGLJIRPW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 537.7, ALogP 6.72, HBA 7, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1
InChIKey: WMOTXJFYJGHGHF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP 3.64, HBA 2, HBD 4, PSA 106.18, QED 0.46
Compound (SMILES): CC1=C(c2ccc(C#N)c(Cl)c2C)C(=O)N2CC[C@H](O)[C@@H]12
InChIKey: NEHDVDXRTNOXMK-SWLSCSKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor expressed in C2C12 mouse cells by luciferase reporter transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 302.76, ALogP 2.27, HBA 3, HBD 1, PSA 64.33, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: UBAAMKRAOLDWBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 511.71, ALogP 6.11, HBA 3, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: OJVUOPKFXPMGGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 547.69, ALogP 6.39, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): CCC(C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: GDXCCQORISFUQU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 525.74, ALogP 6.36, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZOASIUKCAYWMLK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 511.71, ALogP 5.97, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: VFVGVPLUVIXFKU-GVAUOCQISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.62, ALogP 2.29, HBA 8, HBD 4, PSA 159.19, QED 0.24
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCCCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: OCZOHPQRIJVMGG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.76, ALogP 6.97, HBA 3, HBD 2, PSA 61.44, QED 0.23
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: MQQZLHMZAFVDKC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 533.66, ALogP 6.08, HBA 3, HBD 2, PSA 61.44, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): COC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: WKXPTLWKGRAHCK-HBMCJLEFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.66, ALogP 1.19, HBA 9, HBD 4, PSA 176.26, QED 0.29
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: PJJWGMOYKFOUPO-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 617.77, ALogP 2.39, HBA 8, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: HNKFTNWKBPAXKF-IARZGTGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 651.79, ALogP 2.59, HBA 8, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: JQEZMOGAXNWFSH-NHKHRBQYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 637.8, ALogP 3.06, HBA 8, HBD 4, PSA 149.96, QED 0.19
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: VSKUPRJZZDVXEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.66, ALogP 5.41, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: CGSLGBRMSMBNMX-ITHJLQSDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 683.78, ALogP 2.77, HBA 10, HBD 4, PSA 185.49, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: BNEDPHPIEQKOBX-IARZGTGTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 667.78, ALogP 3.07, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: JFSBFNPKAYOILM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.68, ALogP 5.8, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: IOQFNNLRGSGBGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 511.71, ALogP 6.19, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: QYOKHKZTOCBBQY-ARNLJNQMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 611.68, ALogP 1.84, HBA 9, HBD 4, PSA 176.26, QED 0.21
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 647.73, ALogP 3.22, HBA 9, HBD 4, PSA 168.42, QED 0.2
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: XLANGJRVQABTFO-CAOCKLPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 647.8, ALogP 2.4, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): CC(C)C(=O)Nc1cc(C2CCN(CCCNC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(F)cc1F
InChIKey: PHZFASCDZWDOQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 569.64, ALogP 6.36, HBA 3, HBD 2, PSA 61.44, QED 0.22
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: ZWFUXTUZVCZUMC-CAOCKLPOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 611.74, ALogP 2.85, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1ccc(C2CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)cc1NC(=O)C(C)C
InChIKey: GMRMXYCDJXDFFA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 511.71, ALogP 6.11, HBA 3, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: INMZLZRTJQLJQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 527.71, ALogP 5.21, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: IPSRDFZOWABPRU-DMDYGQEQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 625.72, ALogP 2.95, HBA 9, HBD 4, PSA 168.42, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 589.73, ALogP 2.58, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccccc2)CC1
InChIKey: NJJVZQKTUZLDJG-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.64, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@H](C)c2ccccc2)CC1
InChIKey: NJJVZQKTUZLDJG-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 449.64, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccc(F)cc2)CC1
InChIKey: AFEOXYGIEXXWKX-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 467.63, ALogP 5.22, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@H](C)c2ccc(F)cc2)CC1
InChIKey: AFEOXYGIEXXWKX-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 467.63, ALogP 5.22, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1
InChIKey: MEPMSZIBYJDWKM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.72, ALogP 6.32, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIKey: BMVZQYRVHRLKTR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on calcium mobilization
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 507.69, ALogP 5.93, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OCC(=O)O
InChIKey: BHZIXCXGFDVCEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.47, ALogP 5.29, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: HLHWPILWJFQPRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.52, ALogP 6.07, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: IYNGJYKTRDXUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: CHWARMCOUPSGEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.97, ALogP 5.7, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: RZGXJNCOBNXAPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.63, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: VNJJEMOMRQCJFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.45, ALogP 5.35, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: NWOQGTFCVBLDHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.45, ALogP 5.23, HBA 7, HBD 1, PSA 90.77, QED 0.48
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC1(C(=O)O)CCCC1
InChIKey: VKQSDPFDBIOVSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.56, ALogP 6.48, HBA 7, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: GUMDMUQIPWJZQD-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1cc(COc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
InChIKey: VPQTWQRHEYLDMH-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q6VVP7
Assay: Inhibition of Plasmodium falciparum MDH
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 429.34, ALogP 1.81, HBA 8, HBD 4, PSA 172.6, QED 0.42
Compound (SMILES): N#Cc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
InChIKey: PXBBGVBSWVBFNE-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Inhibition of pig cytosolic MDH
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 438.35, ALogP 1.71, HBA 8, HBD 4, PSA 187.16, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
InChIKey: PEWNPFQOJLWZAH-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q6VVP7
Assay: Inhibition of Plasmodium falciparum MDH
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 532.51, ALogP 3.08, HBA 8, HBD 4, PSA 164.4, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(C#N)c4)cc3o2)cc1
InChIKey: NNFRKDPIXARSJH-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q6VVP7
Assay: Inhibition of Plasmodium falciparum MDH
Measurement: IC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 557.52, ALogP 2.95, HBA 9, HBD 4, PSA 188.19, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
InChIKey: MLDHFNNJFGENAK-UHFFFAOYSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q6VVP7
Assay: Inhibition of Plasmodium falciparum MDH
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 562.53, ALogP 3.09, HBA 9, HBD 4, PSA 173.63, QED 0.21
Compound (SMILES): O=C1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZLDCLRRKTDHPKZ-IFMALSPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-BDTNDASRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-BHIFYINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-YPAWHYETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): C=C1[C@@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=C1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-DHIUTWEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-YFXJRYMSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NMNUPHIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: LBPFTVJCIOEKBZ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.51, ALogP 4.4, HBA 6, HBD 3, PSA 95.59, QED 0.44
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: MFSINKBDWRCDSR-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 487.41, ALogP 5.16, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): O=C(NCc1ncc(-c2cccc(Br)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: HLBSBLRJTFAANP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 487.41, ALogP 5.16, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)sc2c1
InChIKey: KLRFOLXMDIPPKI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.51, ALogP 3.41, HBA 6, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-CYBMUJFWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-ZDUSSCGKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)C
InChIKey: HQLBEBXHZPENNE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C
InChIKey: LBPVMJNINHANJR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: YPQZGWOLLABLMJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: OJAVQFSCDGVWOC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-GFCCVEGCSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(C)c1
InChIKey: FREXTLMVTQAMIM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Cc1cccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)c1
InChIKey: ALLZPGRYVWREKO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)C)cc1
InChIKey: KECGMRJJNYCKKG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.57
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: KGKXIEIPVOCZPO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 393.42, ALogP 3.09, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-LBPRGKRZSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br
InChIKey: NWHNWVGKAVYTJD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.32, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br
InChIKey: CGSNLKLIQANFQB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 486.34, ALogP 4.33, HBA 6, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1
InChIKey: DMBLJOXSHMRTPS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.32, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1
InChIKey: UNVUFLCCQAWSRO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.34, ALogP 4.33, HBA 6, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1
InChIKey: SMYRFJPEZKPXPF-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.32, ALogP 3.94, HBA 6, HBD 2, PSA 127.64, QED 0.5
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1
InChIKey: CXCPDVXKCNGNCA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.34, ALogP 4.33, HBA 6, HBD 2, PSA 127.64, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl
InChIKey: RACMNPDRNUNRGY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 427.87, ALogP 3.83, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl
InChIKey: CBNMTFFNFMTZMW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 441.89, ALogP 4.22, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1
InChIKey: TXSPZXMXFCWNMN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 427.87, ALogP 3.83, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1
InChIKey: MIDPYBHDAVRLGY-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.89, ALogP 4.22, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIKey: CSRJBCMDBFIVFN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.87, ALogP 3.83, HBA 6, HBD 2, PSA 127.64, QED 0.55
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1
InChIKey: FJCQEPVOAPCSDD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.89, ALogP 4.22, HBA 6, HBD 2, PSA 127.64, QED 0.34
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIKey: PXXPZNDUVLQCHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.5, ALogP 4.94, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1
InChIKey: CDAXWGJBYYGYEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 519.32, ALogP 3.78, HBA 6, HBD 2, PSA 127.64, QED 0.35
Compound (SMILES): CCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: JZRFPMMWNDITRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.42, ALogP 6.01, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1
InChIKey: ZKOWDVFJNSLAAL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.34, ALogP 4.17, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: PNGUNNSUNSTFHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 354.45, ALogP 6.4, HBA 2, HBD 0, PSA 26.3, QED 0.3