lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](CNC)NC[C@@H](CCC)NCCC1CCCC1
InChIKey: SONVDUXBUZEESD-QZTJIDSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 297.53, ALogP 3.3, HBA 3, HBD 3, PSA 36.09, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: NZZLEAMVCUJNNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 508.24, ALogP 6.56, HBA 4, HBD 1, PSA 51.85, QED 0.32
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: JNVQWCOBTNAZDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 536.29, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): COc1cc(-c2c(C(C)C)cccc2C(C)C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: VOTVRUAOKKCDKI-SFHVURJKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): COc1cc(-c2c(C)cccc2C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: XZXVRKHUCSXVBM-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc([C@@H](C#Cc2cnc(N)nc2N)OC)cc(OC)c1OC
InChIKey: NNNYFCIIRWDOAU-GFCCVEGCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.37, ALogP 1.41, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): COc1cc([C@H](C#Cc2cnc(N)nc2N)OC)cc(OC)c1OC
InChIKey: NNNYFCIIRWDOAU-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.37, ALogP 1.41, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CC3CCC2C3)[C@@H](Cc2ccccc2)C1
InChIKey: WNLAEJMYTMOPKR-PFPYMUTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.75, ALogP 5.86, HBA 3, HBD 1, PSA 18.51, QED 0.44
Compound (SMILES): CC(C)(C)c1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O
InChIKey: GXXXSSMSOIBPLY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 476.5, ALogP 3.43, HBA 6, HBD 3, PSA 96.25, QED 0.49
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3cccc3)c2C)cc1Cl
InChIKey: KIGJOTJQCMMLTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2887 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.82, ALogP 5.91, HBA 5, HBD 1, PSA 61.08, QED 0.34
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-n3c(C)ccc3C)c2C)cc1Cl
InChIKey: DGWIWHRBJPCYLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3483 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.87, ALogP 6.53, HBA 5, HBD 1, PSA 61.08, QED 0.29
Compound (SMILES): COc1cc(-c2ccccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: USMIUYUTXWJTSL-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CC(C)[C@H](CNCc1ccccc1)N1CCN(CCC2CCCC2)[C@@H](Cc2ccccc2)C1
InChIKey: RHYCSWWHAWJGGM-KYJUHHDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.71, ALogP 5.61, HBA 3, HBD 1, PSA 18.51, QED 0.48
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCc2cccc(C)c2)[C@@H](C(C)C)C1
InChIKey: MTWVWDHCVNCXAC-AOYPEHQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.62, ALogP 3.72, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1
InChIKey: YYCPXVRHQUEVAW-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): COc1cc([C@H](O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: CHQKJSKTNSOLMY-LLVKDONJSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.34, ALogP 0.75, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc([C@@H](O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: CHQKJSKTNSOLMY-NSHDSACASA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.34, ALogP 0.75, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: CASPBZLKADMKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 536.29, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.28
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: VZADTQBJFLJQCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.37, ALogP 5.57, HBA 4, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: UWWDOKLXEBCOJG-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCc1ccccc1
InChIKey: ULAUZVPJDXLUMS-SVBPBHIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.65, ALogP 4.69, HBA 3, HBD 1, PSA 18.51, QED 0.62
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCCC(C)C)[C@@H](C(C)C)C1
InChIKey: BOSMAOZGZNCESZ-FYYLOGMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 3.6, HBA 4, HBD 2, PSA 38.74, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: MGMPNYZTTXRVSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 508.24, ALogP 6.56, HBA 4, HBD 1, PSA 51.85, QED 0.32
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1cccc1
InChIKey: OZRGAUZGCNDUKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.31, ALogP 4.95, HBA 4, HBD 1, PSA 51.85, QED 0.67
Compound (SMILES): COc1cc(-c2c(C(C)C)cccc2C(C)C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: VOTVRUAOKKCDKI-GOSISDBHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): CC(C)CCN1CCN([C@@H](CNCc2ccccc2)C(C)C)C[C@H]1C(C)C
InChIKey: HBWOTJZPLCDEDR-ZEQRLZLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.63, ALogP 4.49, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CC2CCC1C2
InChIKey: XJIKOUBPTNQIHF-XDZYFCLLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.71, ALogP 5.27, HBA 3, HBD 1, PSA 18.51, QED 0.55
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CC2CCCCCC2)[C@@H](C(C)C)C1
InChIKey: VPTJLDZKNJLOMA-ILBGXUMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.64, ALogP 4.14, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: RRUMZUULISYKFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.42, ALogP 6.35, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): COc1ccc(OC)c([C@H](C#Cc2c(C)nc(N)nc2N)OC)c1
InChIKey: CJBZIFQRSVRAHN-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.37, ALogP 1.71, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: QSUKVYYQRUISGS-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.6, ALogP 3.84, HBA 4, HBD 4, PSA 56.32, QED 0.42
Compound (SMILES): CCC[C@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: FOTBBGPMLPJLQW-HRAFCDAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.6, ALogP 3.7, HBA 4, HBD 4, PSA 56.32, QED 0.45
Compound (SMILES): CC(C)[C@@H]1CN([C@@H](CNCc2ccccc2)C(C)C)CCN1CCC1CCCC1
InChIKey: AVRAEXAPKKMLGI-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.67, ALogP 5.02, HBA 3, HBD 1, PSA 18.51, QED 0.6
Compound (SMILES): O=C(CO)NCCN1C(=O)COc2ccc(NCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: YFHCFMDYCXILIY-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.28, ALogP 2.44, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): COc1cc(-c2ccccc2C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: USMIUYUTXWJTSL-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(-c2ccccc2)cc([C@H](O)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: CUFQCEGEFHGSHJ-LJQANCHMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.42, ALogP 2.71, HBA 6, HBD 3, PSA 107.28, QED 0.62
Compound (SMILES): COc1ccc(OC)c([C@@H](C#Cc2c(C)nc(N)nc2N)OC)c1
InChIKey: CJBZIFQRSVRAHN-OAHLLOKOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.37, ALogP 1.71, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1
InChIKey: NMCGYKVAVOLUJZ-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 439.64, ALogP 3.99, HBA 5, HBD 5, PSA 76.55, QED 0.32
Compound (SMILES): CC(C)(C)CCN1CCN([C@@H](CNCc2ccccc2)Cc2ccc(O)cc2)C[C@@H]1Cc1ccc(O)cc1
InChIKey: UQPKVSYUMZDOJU-IHLOFXLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.74, ALogP 5.46, HBA 5, HBD 3, PSA 58.97, QED 0.32
Compound (SMILES): CNC[C@@H](Cc1ccc(O)cc1)N1CCN(CCC2CC3CCC2C3)[C@@H](C(C)C)C1
InChIKey: JOCGWOQFKXCOGL-RSHLLYCESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.65, ALogP 3.99, HBA 4, HBD 2, PSA 38.74, QED 0.64
Compound (SMILES): CC1Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O
InChIKey: KVQKFFCAVDEFET-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of stearoyl-CoA delta9 desaturase in rat microsome
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.31, ALogP 2.83, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: UGFQTTONVSTIIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.74, ALogP 6.18, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): CC[C@@H](C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIKey: NCDDGJXXXGZHCT-JBSJSSKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 439.64, ALogP 3.85, HBA 5, HBD 5, PSA 76.55, QED 0.35
Compound (SMILES): CCCC[C@H](CNCc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1
InChIKey: RMCKEXDLSBTPAH-KAYWLYCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.67, ALogP 4.93, HBA 4, HBD 2, PSA 38.74, QED 0.49
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCCC2CCCCC2)[C@H](C(C)C)C1
InChIKey: WDWUDQLDYWBWLS-LQKDOSGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.65, ALogP 4.62, HBA 3, HBD 1, PSA 18.51, QED 0.61
Compound (SMILES): CCC(C)[C@@H](CNC)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](C(C)C)C1
InChIKey: LIYBAVHECOQFTG-LSFUBOAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain by liquid scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.7, ALogP 4.87, HBA 3, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C(C)C)cccc1C(C)C
InChIKey: NQBNSJKYKJECKP-SFHVURJKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.61, ALogP 6.03, HBA 5, HBD 2, PSA 87.05, QED 0.47
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: DAEACDZIIITDEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 473.79, ALogP 6.8, HBA 4, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: GSAAVKPLIQVPLL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.82, ALogP 6.48, HBA 4, HBD 1, PSA 51.85, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: GSGNXDQKXQCLBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.33, ALogP 5.53, HBA 4, HBD 1, PSA 51.85, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3cccc3)c2C)cc1Cl
InChIKey: TYKSWSZGCUIWSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 470.91, ALogP 4.88, HBA 5, HBD 1, PSA 61.08, QED 0.42
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: LGURXIHKGFCKQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 501.85, ALogP 6.52, HBA 4, HBD 1, PSA 51.85, QED 0.33
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: CZIITECPJJGHFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.33, ALogP 5.53, HBA 4, HBD 1, PSA 51.85, QED 0.4
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: ZOLQPCWWRNXSAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 468.94, ALogP 5.49, HBA 4, HBD 1, PSA 51.85, QED 0.41
Compound (SMILES): CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: VIISGXFPKLOPRI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.38, ALogP 1.84, HBA 5, HBD 1, PSA 82.85, QED 0.89
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: WNQMPNPTBHEOND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.37, ALogP 5.57, HBA 4, HBD 1, PSA 51.85, QED 0.59
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: MOLODZCQCVJUJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 459.42, ALogP 6.35, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: IICJGABWSSVDPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 412.83, ALogP 5.16, HBA 4, HBD 1, PSA 51.85, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: DGESZTOAFNIFQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.85, ALogP 4.83, HBA 4, HBD 1, PSA 51.85, QED 0.5
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: SARFNBYJOVJGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 473.79, ALogP 5.9, HBA 4, HBD 1, PSA 51.85, QED 0.38
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: LJMFHUWSINYYKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.31, ALogP 4.95, HBA 4, HBD 1, PSA 51.85, QED 0.67
Compound (SMILES): COc1cc(CNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3c(C)ccc3C)c2C)c(Br)c(OC)c1OC
InChIKey: DGADSFBSFLVVRU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 589.44, ALogP 5.58, HBA 7, HBD 1, PSA 79.54, QED 0.29
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: CGUPATPQERCSGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 503.38, ALogP 6.15, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: NMLIJLQSNMCBDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.37, ALogP 5.73, HBA 4, HBD 1, PSA 51.85, QED 0.54
Compound (SMILES): Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: HBYVKAXKMOLOJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.42, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.51
Compound (SMILES): Cc1c(C(=O)N[C@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OIATXZGHHMKXBZ-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.39, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: WJXDNXGFJBBWTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.4, ALogP 3.92, HBA 4, HBD 1, PSA 51.85, QED 0.76
Compound (SMILES): Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: YTNATBWTFKMMIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.47, ALogP 6.59, HBA 4, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): COc1ccc(CCNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3c(C)ccc3C)c2C)cc1Cl
InChIKey: MAKMSSOVIHZPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 498.96, ALogP 5.5, HBA 5, HBD 1, PSA 61.08, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: RFGPQSURRIETSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 503.38, ALogP 6.15, HBA 4, HBD 1, PSA 51.85, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: JIFYSWSFVZJMJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.46, ALogP 4.7, HBA 4, HBD 1, PSA 51.85, QED 0.65
Compound (SMILES): Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: FYOWLYZYEMWLPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 398.46, ALogP 4.54, HBA 4, HBD 1, PSA 51.85, QED 0.7
Compound (SMILES): Cc1c(C(=O)NC2CCCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: IHWKJXQSHWGFEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.51, ALogP 5.32, HBA 4, HBD 1, PSA 51.85, QED 0.57
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)C2CCCCC2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1
InChIKey: OIATXZGHHMKXBZ-INIZCTEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 445.39, ALogP 5.98, HBA 4, HBD 1, PSA 51.85, QED 0.53
Compound (SMILES): Cc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: NISSAXVTBRVSOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.4, ALogP 6.39, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)c2nn(-c3ccc(F)cc3F)c(-n3cccc3)c2C)c(Br)c(OC)c1OC
InChIKey: MJFGHAQGSHOELV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 561.38, ALogP 4.97, HBA 7, HBD 1, PSA 79.54, QED 0.33
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: JOTBLGHJBUWXCN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 440.88, ALogP 5.77, HBA 4, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIKey: SBXUFOWDNNHLNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 563.92, ALogP 8.07, HBA 4, HBD 1, PSA 51.85, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: KKJGXDVXJITZGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 454.91, ALogP 5.45, HBA 4, HBD 1, PSA 51.85, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1
InChIKey: ZJSFTROTILOCEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki > 3940 nM (pChEMBL 5.40500020980835)
Descriptors: MW 440.88, ALogP 4.88, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): COc1cc([C@@H]2Oc3ccc4ccc(=O)oc4c3O[C@H]2CO)ccc1O
InChIKey: SPQBUENVXULSQS-RDJZCZTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.33, ALogP 2.38, HBA 7, HBD 2, PSA 98.36, QED 0.7
Compound (SMILES): COc1cc([C@H]2Oc3ccc4ccc(=O)oc4c3O[C@@H]2CO)cc(OC)c1O
InChIKey: QLFQDIADUIVNRF-CRAIPNDOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.36, ALogP 2.39, HBA 8, HBD 2, PSA 107.59, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)Cc1ccc(C(=O)c2ccccc2)cc1
InChIKey: DVXZQRARGSIGRL-NKWSUHGFSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 560.56, ALogP 8.16, HBA 5, HBD 2, PSA 110.13, QED 0.13
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)COCc1cccc(C(=O)c2ccccc2)c1
InChIKey: FRRDOMJIBSXIKE-XNTDXEJSSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 456.32, ALogP 3.61, HBA 6, HBD 3, PSA 139.59, QED 0.26
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)COC(=O)C(=[N+]=[N-])C(F)(F)F
InChIKey: NGGXXSXUSCFLFA-TXFIJWAUSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 466.24, ALogP 2.66, HBA 6, HBD 3, PSA 175.99, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)Cc1cccc(C(=O)c2ccccc2)c1
InChIKey: ZZDLZRXJBOZZAO-YNRWYYTJSA-N
Target: Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P29703
Assay: Inhibition of Saccharomyces cerevisiae protein farnesyltransferase assessed as farnesylation of N-dansyl-GCVIA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 560.56, ALogP 8.16, HBA 5, HBD 2, PSA 110.13, QED 0.13
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: AGOYDEPGAOXOCK-KCBOHYOISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.96, ALogP 2.44, HBA 14, HBD 4, PSA 182.91, QED 0.27
Compound (SMILES): COc1ccc(N2CCC(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)(c3cccc(OC)c3)CC2)cc1
InChIKey: VEWHTKWFEUYDMR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): CN(C)CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: ZXPZLZYAXQVLSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 231.3, ALogP 1.46, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): CC(=O)N(CCN(C)C)c1nc2cc3c(cc2s1)OCO3
InChIKey: CHRAEYBZXMCHLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 2732 nM (pChEMBL 5.559999942779541)
Descriptors: MW 307.38, ALogP 1.94, HBA 6, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): COC(=O)c1cnn2c(O)nc(C3CCNCC3)nc12
InChIKey: VUGPHVAOMCXZNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 277.28, ALogP 0.08, HBA 8, HBD 2, PSA 101.64, QED 0.75
Compound (SMILES): CC(=O)N(CCN(C)C)c1nc2c(F)cccc2s1
InChIKey: XOMLMYDMIUVZMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.36, ALogP 2.35, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2ccccc2)CC1
InChIKey: SLKAWGKAENEULV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.71, ALogP 6.88, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): CC(=O)Nc1c(C(=O)N2CCN(C)CC2)oc2ccccc12
InChIKey: WNZRODVKHYJKCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 5294 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.35, ALogP 1.78, HBA 4, HBD 1, PSA 65.79, QED 0.92
Compound (SMILES): CCOC(=O)c1noc2ncnc(N3CCN(C)CC3)c12
InChIKey: AGGMAFMCVTYVQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from human recombinant serotonin 5-HT2C expressed in CHO-K1 cells
Measurement: IC50 = 2052 nM (pChEMBL 5.690000057220459)
Descriptors: MW 291.31, ALogP 0.55, HBA 8, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21
InChIKey: HNRUUMLUBDTZHX-UHFFFAOYSA-N
Target: Acetyl-CoA acetyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P24752
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 585.75, ALogP 7.1, HBA 7, HBD 4, PSA 131.5, QED 0.1
Compound (SMILES): CCCCOc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(OC)c2)CC1
InChIKey: MVQPUZAKSCLKGK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 586.82, ALogP 8.06, HBA 5, HBD 3, PSA 88.85, QED 0.15
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCCN)CC2)c1.Cl
InChIKey: HRQKEWRREFZNBC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 587.81, ALogP 6.61, HBA 6, HBD 4, PSA 114.87, QED 0.14
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCCN(C)C)CC2)c1.Cl
InChIKey: VNAFPXUWQYQPFF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 615.86, ALogP 7.21, HBA 6, HBD 3, PSA 92.09, QED 0.14
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3)CC2)c1
InChIKey: NJWMJGRMPIMHHT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.71, ALogP 6.88, HBA 4, HBD 3, PSA 79.62, QED 0.29
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccn3)CC2)c1
InChIKey: CGTQVYIIHNACQL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 515.7, ALogP 6.28, HBA 5, HBD 3, PSA 92.51, QED 0.31
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC)CC2)c1
InChIKey: YSLRYIISBIFCMM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): CN(C)CCC(NC(=O)c1cccc(-c2ccccc2)c1)c1ccc2ccccc2c1.Cl
InChIKey: ZBFDXTROOCDLCJ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 408.55, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CN(C)CCC(NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1ccc2ccccc2c1.Cl
InChIKey: CWKKZHVCQPCCDQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.99, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)cc2)cc1.Cl
InChIKey: WGFRJYGJQWKCAA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 422.96, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CN(C)CCC(NC(=O)c1cccc(-c2ccccc2)c1)c1ccc(Cl)cc1.Cl
InChIKey: JWASJTVOVXKPQI-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.93, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CN(C)CCC(NC(=O)c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(Cl)cc1.Cl
InChIKey: KSCGNMZGYHRKCX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.99, ALogP 6.58, HBA 2, HBD 1, PSA 32.34, QED 0.35
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)c2cccc(-c3ccccc3)c2)cc1.Cl
InChIKey: JZGDZAAECOWKHQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 372.51, ALogP 5.08, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CN(C)CCC(NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1.Cl
InChIKey: FPAABJSALOPYMY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.38, ALogP 6.08, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)NC(CCN(C)C)c3ccc(Cl)cc3)c2)cc1.Cl
InChIKey: DMBHWWWFMIWDLF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.96, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)c2cccc(-c3ccc(Cl)cc3)c2)cc1.Cl
InChIKey: WJRCTNVPRCEPON-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.96, ALogP 5.74, HBA 2, HBD 1, PSA 32.34, QED 0.54