lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CN(Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/O)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: QLAZRTBDIJEFPM-KKYHWDRJSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.66, ALogP 5.52, HBA 7, HBD 2, PSA 111.9, QED 0.14
Compound (SMILES): CC(C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: VESPGKBHEWMFHD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 376.29, ALogP 4.35, HBA 3, HBD 0, PSA 47.34, QED 0.78
Compound (SMILES): Cc1nc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1
InChIKey: YXFZNSZDZKRXGZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.35, ALogP 6.4, HBA 4, HBD 0, PSA 39.92, QED 0.5
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC4CCCC4)c2)CS3)c1
InChIKey: HHVDAPYADHRFBI-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 466.56, ALogP 4.65, HBA 9, HBD 0, PSA 79.99, QED 0.5
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: AIBSVCNXTNBLRF-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1316 nM (pChEMBL 5.880000114440918)
Descriptors: MW 451.53, ALogP 3.93, HBA 7, HBD 0, PSA 74.51, QED 0.47
Compound (SMILES): CC(c1cn(C)nn1)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: GDXYIWWYZWDRDL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.29, ALogP 4.76, HBA 5, HBD 0, PSA 57.74, QED 0.63
Compound (SMILES): CC(C)CC(c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): COCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: JIPIXXHHVRRHOK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.58, ALogP 3.63, HBA 9, HBD 1, PSA 113.05, QED 0.43
Compound (SMILES): CC(C)C(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: BNFIULLBFOWELZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.34, ALogP 5.4, HBA 5, HBD 0, PSA 57.74, QED 0.54
Compound (SMILES): Cc1nnc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIKey: VKSMLNHYTWNWSP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 400.31, ALogP 5.07, HBA 5, HBD 0, PSA 57.74, QED 0.6
Compound (SMILES): CC(CCO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: CIEKVPSDCFZVBR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.55, ALogP 3.74, HBA 8, HBD 2, PSA 114.82, QED 0.5
Compound (SMILES): CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIKey: OMFNSKIUKYOYRG-MOSHPQCFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.52, ALogP 4.93, HBA 5, HBD 1, PSA 48.95, QED 0.65
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(N(C)C)c1
InChIKey: YJUFQRISAJWTSK-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.48, ALogP 3.85, HBA 4, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C(C)(C)C
InChIKey: WHMCTDDNPUWOTF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.52, ALogP 5.08, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1F
InChIKey: NJOTVIATTXSNHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.4, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1nnc(C(C(C)C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)n1C
InChIKey: YFYSNKVPRDMXJF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 428.37, ALogP 5.71, HBA 5, HBD 0, PSA 57.74, QED 0.51
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: VLDUQTLOJSSOIR-RXAJHBGNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of 11beta-HSD1 in mouse liver microsome
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 375.51, ALogP 1.87, HBA 3, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CN1CCC(Oc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3nccs3)c2)C1
InChIKey: GSAPGLJLCRLUBE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 473.58, ALogP 3.67, HBA 8, HBD 1, PSA 97.83, QED 0.56
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1S(C)(=O)=O
InChIKey: WPWOBDMYGVKGEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 355.5, ALogP 3.18, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: YDTKXRCFWVLUOJ-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 567.68, ALogP 4.73, HBA 5, HBD 3, PSA 90.9, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(/C(C)=N\OCc2ccccc2)c1
InChIKey: RHTBDWUASNTDIZ-MLQUEILVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 714.85, ALogP 6.67, HBA 7, HBD 3, PSA 112.49, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(C)O)c1
InChIKey: ZCBJNEMWWSYHRK-SLXSLGHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 611.73, ALogP 4.78, HBA 6, HBD 4, PSA 111.13, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(CC(C)O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: ZJYJGAFCAQRJNY-OABUWRMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 625.76, ALogP 4.65, HBA 6, HBD 4, PSA 111.13, QED 0.17
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccc(F)cc3)cc(C(C)O)c2)c1
InChIKey: IXJVBGCZQGVESS-BOFRLJFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 649.71, ALogP 5.15, HBA 6, HBD 5, PSA 119.92, QED 0.13
Compound (SMILES): Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: IKYMOODGQWULPF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 556.48, ALogP 8.64, HBA 3, HBD 0, PSA 35.01, QED 0.2
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: AHHZRVFNARGXOU-BJNFDGMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 670.78, ALogP 4.32, HBA 8, HBD 3, PSA 129.56, QED 0.1
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: MVNBIYWBFZDBIH-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 589.66, ALogP 3.06, HBA 7, HBD 3, PSA 125.04, QED 0.26
Compound (SMILES): CCCCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: CQOAKBVRRVHWKV-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 327.47, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CO/N=C(\C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: PQYLHOJNCXAHKK-VLCLIKAESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 618.7, ALogP 3.23, HBA 8, HBD 3, PSA 129.56, QED 0.19
Compound (SMILES): CO/N=C(\C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: QSISXEMQSXRVSL-JXIRYUIFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 680.77, ALogP 4.93, HBA 8, HBD 3, PSA 129.56, QED 0.12
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: MZMAATFSWMNCNR-TUDOCBHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 706.81, ALogP 5.49, HBA 8, HBD 3, PSA 129.56, QED 0.06
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: QLIXSLLHXFBBJS-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 659.77, ALogP 6.52, HBA 6, HBD 3, PSA 100.13, QED 0.12
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccccc2OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: QOGMKCHLFNJYRM-OIDHKYIRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 689.8, ALogP 6.53, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): CCCCCCOc1ccc(C(=O)C(C)CN(C)C)cc1
InChIKey: IUMADXSRYHIDAE-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.43, ALogP 4.03, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCOc1ccc(C(=O)C(CN(C)C)C(C)C)cc1
InChIKey: QXUOIARNVDAWBZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.49, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)C(CN(C)C)c2ccccc2)cc1
InChIKey: WTRSQUHXNKRAOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.51, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
InChIKey: QZOQZFJSAYISAP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.41, ALogP 3.28, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIKey: QPLGLUVUMGUTTI-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 345.33, ALogP 0.83, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): Cn1c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21
InChIKey: MJGWHEJLSWUCNL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 521.59, ALogP 8.62, HBA 3, HBD 1, PSA 29.85, QED 0.24
Compound (SMILES): CN(C)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-KGLIPLIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(O)c(O)c1
InChIKey: UYVJAIZMSPRFQW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Apparent noncompetitive inhibition of catecholase activity of tyrosinase in mouse B16 cells by Lineweaver-Burke plot analysis
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 312.32, ALogP 2.26, HBA 4, HBD 5, PSA 105.58, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: DDXUZSUWYQGZES-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 520.45, ALogP 5.4, HBA 6, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)OCCS(C)(=O)=O)ccc12)C(=O)O
InChIKey: NZFXVEQIRZMPRQ-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.63, ALogP 3.04, HBA 8, HBD 3, PSA 155.94, QED 0.38
Compound (SMILES): C#CCCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: BHJRCMPVJFWSEN-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.56, ALogP 4.01, HBA 6, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: KTEDBFKQSUUOQJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.33, ALogP 3.14, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cc1ccc(OC(=O)Nc2ccc3c(c2)sc2cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc23)cc1
InChIKey: BGPDKPPPOAJAIA-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 512.61, ALogP 5.36, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: PHJZFBFLKLOXTJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.48, ALogP 4.77, HBA 6, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): CC(=O)n1ccc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc21
InChIKey: JPTWRZCVSGGHPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 3.56, HBA 4, HBD 0, PSA 48.79, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1
InChIKey: WFTWXCASVFKOAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 2.94, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: RMSZYZLTJZMDKE-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 481.31, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O
InChIKey: FFGHBWJVBSUBKN-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 515.61, ALogP 4.4, HBA 6, HBD 4, PSA 137.74, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: DAVFKHKXIXGDTA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 493.55, ALogP 5.22, HBA 6, HBD 2, PSA 74.69, QED 0.41
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1
InChIKey: PHZPOMMTJKRHHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 389.42, ALogP 3.96, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cc(Cl)ccc1Cl
InChIKey: VANBZHNBQWYEMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.31, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2c2ccccc2)cc1
InChIKey: AQSYWWXIPBNUSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 395.51, ALogP 4.54, HBA 4, HBD 0, PSA 54.45, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1
InChIKey: TUIWXAYTUYFXHZ-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 485.55, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: NLANQYVAMLVASG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.48, ALogP 4.33, HBA 6, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): CC(c1cccc(C(F)(F)F)c1)N1CCN(CCN2Cc3ccccc3C2)C1=O
InChIKey: GFLAXMWGVQJOMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.45, ALogP 4.52, HBA 2, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC1CCCN(CCN2CCN(c3cccc(Cl)c3)C2=O)C1
InChIKey: RZOFUKBGZQUWCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.85, ALogP 3.31, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2c2ccc(F)cc2)cc1
InChIKey: CAZFILKGZKZPEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.5, ALogP 4.68, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2O)CCC4=O
InChIKey: SWJBYJJNDIXFSA-KUHUBIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 322.32, ALogP 2.21, HBA 5, HBD 1, PSA 84.58, QED 0.8
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: ZULQKQGLUORZDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 366.39, ALogP 3.07, HBA 3, HBD 0, PSA 50.58, QED 0.82
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCC2)cc1Cl
InChIKey: WKDYIGGJVLAVSG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.97, ALogP 5, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(C#N)c3)C2=O)CC1
InChIKey: LVPCPZRNWKXHTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 341.46, ALogP 1.83, HBA 4, HBD 0, PSA 53.82, QED 0.82
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3cccc(Cl)c3F)C2=O)CC1
InChIKey: UQEVQFAMCLYPTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.88, ALogP 2.75, HBA 3, HBD 0, PSA 30.03, QED 0.8
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)cc1Cl
InChIKey: FIDSKTCNUCEALG-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 563.02, ALogP 4.1, HBA 5, HBD 1, PSA 86.95, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(CCN3CCN(C(C)C)CC3)C2=O)c1
InChIKey: RBSYHARPLIHIDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.48, ALogP 1.96, HBA 4, HBD 0, PSA 39.26, QED 0.79
Compound (SMILES): CN1CCN(CCN2CCN(c3cccc(Cl)c3)C2=O)CC1
InChIKey: FJWCYEPZDVUXMR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.84, ALogP 1.83, HBA 3, HBD 0, PSA 30.03, QED 0.85
Compound (SMILES): O=C(N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccc1F
InChIKey: TXFFKXTVYMUXME-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.8, ALogP 4.77, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UADJBABTBBSBNY-ZXRKZBAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 596.69, ALogP 1.14, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(O)cc1Cl
InChIKey: HCVJPQNTGDAVPA-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.86, ALogP 4.1, HBA 4, HBD 1, PSA 60.85, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)F)cc1Cl
InChIKey: QFVTWMNHGWAXOC-LLVKDONJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.86, ALogP 5, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CCCCCCN(CCCCCC)c1cc(C(=O)O)n[nH]1
InChIKey: KREBUSYHTIBYKI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.07, HBA 3, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1Cl
InChIKey: CZCHJZVFTFTEAX-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 461.87, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.64
Compound (SMILES): COC(=O)Nc1ccc2c(c1)oc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIKey: SKLOAVPDSDQCQV-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)CC3=O)C=CC(C)(C)O2
InChIKey: DFVFCZXJTRKRPI-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.48, ALogP 5.2, HBA 6, HBD 3, PSA 96.22, QED 0.59
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2sc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: JUTPKTDNWMOAGF-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2sc3cc(NS(C)(=O)=O)ccc3c2c1)C(=O)O
InChIKey: JUTPKTDNWMOAGF-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2)Cc2ccsc2)[nH]n1
InChIKey: JTKZTOCSVOLUPY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 3.38, HBA 4, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): O=C(O)c1cc(N(Cc2ccsc2)Cc2ccco2)[nH]n1
InChIKey: GARCZYVSFNZCAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.34, ALogP 2.97, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CCn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: UFBIOSDYTOETCT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 406.49, ALogP 5.76, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): c1ccc2nc(COc3ccc(-c4[nH]ncc4-c4ccncn4)cc3)ccc2c1
InChIKey: JCGPLVNDGNTXEC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.42, ALogP 4.66, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4n3C)cc2)n1
InChIKey: FHQWSFMPRITQCW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 395.47, ALogP 4.61, HBA 6, HBD 0, PSA 57.76, QED 0.44
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIKey: IHQDEVWBUXDZQZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488, ALogP 3.42, HBA 10, HBD 1, PSA 99.11, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4c(Cl)nc5sccn45)c3c2)CC1
InChIKey: JKYGLDWVDXTXJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 523.04, ALogP 3.69, HBA 10, HBD 0, PSA 102.04, QED 0.4
Compound (SMILES): O=C(NC1Cc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: LIGSTQGIBHCWAB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 389.46, ALogP 3.19, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: IIPPFWIHUHXQNA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2)c1
InChIKey: MAQOZLMMCLLVCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 380.51, ALogP 4.48, HBA 4, HBD 1, PSA 54.86, QED 0.66
Compound (SMILES): c1cc(Cn2ccc3ncc(-c4cnn(C5CCNCC5)c4)cc32)c2nonc2c1
InChIKey: HCAPOHVIWWCHEQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.46, ALogP 3.41, HBA 8, HBD 1, PSA 86.59, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccccc2)c1
InChIKey: XZKWHOTXDXTUIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.46, ALogP 3.56, HBA 4, HBD 1, PSA 71.93, QED 0.69
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Cl)cc3)c2=O)c1
InChIKey: HQTPDPUYZDOBGZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.86, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2=CCCC2)c(=O)[nH]c1=O
InChIKey: NSNPXHYFVBJUNC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 340.42, ALogP 3.62, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: BNGJKAJIYBXVJX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 390.59, ALogP 6.19, HBA 4, HBD 1, PSA 50.69, QED 0.41
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc(C2=NCCS2)cc1
InChIKey: LQQDVCSMYNMOTN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 312.39, ALogP 3.47, HBA 4, HBD 1, PSA 50.69, QED 0.94
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1C
InChIKey: YURAZQBJLZJGHT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 293.36, ALogP 3.45, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): CCCCCCCCCCCCNC(=O)Oc1cccc(-c2csnn2)c1
InChIKey: HPGSTTNWHSSYDM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 389.57, ALogP 6.21, HBA 5, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): CNCc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: SIBDAZDNSVDATL-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 332.45, ALogP 4.36, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O
InChIKey: YHOYZBOLGRMWLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.39, ALogP 2.92, HBA 4, HBD 1, PSA 64.09, QED 0.92
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC2)c1
InChIKey: UCOAKFIVSAVHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 340.42, ALogP 2.92, HBA 4, HBD 1, PSA 71.93, QED 0.85
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cccnc3)no2)CC1
InChIKey: VJCACPMAAVZCPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3cnccn3)no2)CC1
InChIKey: RUMNCJSUPKAMTM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): COc1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(F)(F)F)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZJHROHSTVJKUKT-YZKFEUJJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 562.63, ALogP 6.98, HBA 4, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CNCC(=O)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: HTBMQONCNMWJNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.5, ALogP 0.68, HBA 10, HBD 1, PSA 126.46, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: HGNJZHKQNIASIY-AWKBIXBLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wistar rat uterus assessed as inhibition of vasopressin-induced arterial vasopressor activity treated 1 min prior to vasopressin challenge
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1129.34
Compound (SMILES): O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: HRXSTBZYYQOBSY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.51, ALogP 3.97, HBA 5, HBD 1, PSA 84.15, QED 0.65
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCC2)c1
InChIKey: SKYCPIQXNBOUFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 368.48, ALogP 3.7, HBA 4, HBD 1, PSA 71.93, QED 0.82
Compound (SMILES): CCN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: OKTFSLVUAFWGHE-VEIFNGETSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2short receptor expressed in CHO-K1 cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 373.45, ALogP 4.61, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NC(C)C)n2)nc1C
InChIKey: LPAZDUDYLKSVAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 358.49, ALogP 3.38, HBA 6, HBD 1, PSA 63.42, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(O)cc2)c(O)c1O
InChIKey: KQWFSABOMCCDLS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 90 mins by spectrophotometry
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 274.27, ALogP 2.24, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccccc1)c1ccccc1
InChIKey: HRZRYVPXWIYFIB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 532.61, ALogP 6.55, HBA 3, HBD 2, PSA 49.3, QED 0.28
Compound (SMILES): O=C(NCc1ccc(Cl)cc1O)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: HNKPRPIHOBAVIG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.94, ALogP 5.38, HBA 4, HBD 2, PSA 57.5, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)[nH]c3nc(N(C)C)ncc23)CC1
InChIKey: ADAZZWTYEBRRHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 60.52, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nc3cc(C)nc(C)n23)CC1
InChIKey: LYHPSWFRVIYURV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71