lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)C(C)(C)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BWWXLLHBVYXYQQ-PMACEKPBSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.66, ALogP 3.02, HBA 4, HBD 4, PSA 113.32, QED 0.31
Compound (SMILES): CCCCN(NC(=O)[C@H](CCC)N1CC[C@@](CCCO)(NCCCC2CCCCC2)C1=O)C(=O)OCC
InChIKey: MDQPSYYZTTUWKT-RBJSKKJNSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.75, ALogP 4.14, HBA 6, HBD 3, PSA 111.21, QED 0.21
Compound (SMILES): CCCCCCP(=O)(O)O[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MUJGFUBBTLCBOR-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.43, ALogP 2.34, HBA 5, HBD 3, PSA 130.16, QED 0.32
Compound (SMILES): c1ccc2c(c1)CCC1C(c3ccncc3)C21
InChIKey: KNIGVLQBCXKAGG-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular CYP17
Measurement: IC50 = 39536.66 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.3, ALogP 3.53, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): C[C@H](CP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OMVDKKAFVFXCGJ-WBVHZDCISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 381.41, ALogP 2.99, HBA 3, HBD 2, PSA 94.91, QED 0.51
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(Cl)c(O)c(Cl)c1
InChIKey: MNJHQHHNFSLKNU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.25, ALogP 4.67, HBA 4, HBD 1, PSA 50.94, QED 0.75
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)OC)nc2n1Cc1cc(Br)c(O)c(Br)c1
InChIKey: IAIUZFCPCKFKRG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.19, ALogP 4.76, HBA 6, HBD 1, PSA 77.24, QED 0.52
Compound (SMILES): COc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1OC
InChIKey: UHVJEBXIICKWMW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.35, ALogP 2.99, HBA 7, HBD 1, PSA 74.73, QED 0.77
Compound (SMILES): COc1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: WLBKGQPXRVGAQF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.33, ALogP 2.98, HBA 6, HBD 1, PSA 65.5, QED 0.8
Compound (SMILES): COc1cc2c(=O)n(Cc3ccc4c(c3)OCO4)cnc2c(OC)c1OC
InChIKey: MZDQRUNXIDYLIR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cyclic GMP-phosphodiesterase (PDE V) isolated from porcine aorta.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.36, ALogP 2.2, HBA 8, HBD 0, PSA 81.04, QED 0.68
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)c[nH]c1C(=O)Oc1ccncn1
InChIKey: AVBKZGOYYUTLTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 331.37, ALogP 2.92, HBA 6, HBD 1, PSA 94.17, QED 0.87
Compound (SMILES): O=C(c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1)N1CCCC1
InChIKey: BWKJDYXJOPQVRB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 476.66, ALogP 6.59, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)c[nH]c1C(=O)Oc1cccnc1
InChIKey: XSTONGFHFLQEPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 330.38, ALogP 3.53, HBA 5, HBD 1, PSA 81.28, QED 0.87
Compound (SMILES): CCN(CCO)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: DZSSNPPKARQQAQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 494.68, ALogP 5.81, HBA 3, HBD 1, PSA 43.78, QED 0.41
Compound (SMILES): COCCN(CCOC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: FFEKAHCMXNAHRK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 16.61 nM (pChEMBL 7.78000020980835)
Descriptors: MW 538.73, ALogP 6.09, HBA 4, HBD 0, PSA 42.01, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1
InChIKey: KPQVFXHERXUYEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 343.88, ALogP 4.13, HBA 4, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)C1C(CC2)C1c1ccncc1
InChIKey: TVJLBISYUFEUTM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 237.3, ALogP 3.23, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): Oc1ccc2c(c1)CCC1C(c3ccncc3)C21
InChIKey: PMBWFLFXHMHHCP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 237.3, ALogP 3.23, HBA 2, HBD 1, PSA 33.12, QED 0.83
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](CC)NCCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: VZFLYXAPABJESV-HKBOAZHASA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.66, ALogP 3.02, HBA 4, HBD 4, PSA 113.32, QED 0.29
Compound (SMILES): NCCCC[C@H](NP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PQURVZYNWRJZML-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.49, ALogP 2.36, HBA 4, HBD 4, PSA 132.96, QED 0.27
Compound (SMILES): COC(=O)C(=O)N1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: RWCQGMYLKBMGOP-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.41, ALogP 5.15, HBA 4, HBD 0, PSA 55.84, QED 0.34
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)c[nH]c1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey: WAGOSWKBIGTMIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.35, ALogP 4.83, HBA 4, HBD 1, PSA 68.39, QED 0.25
Compound (SMILES): CC(=O)NCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PQTASOOMOSLPST-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 468.49, ALogP 2.57, HBA 5, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): O=C(NCCF)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: HXICDPODXNOTQF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 468.62, ALogP 6.06, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CSc1ccc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c2c1
InChIKey: PPOKXJQYYQBZNT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.38, ALogP 2.9, HBA 6, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COc1cc2ncnc(NCc3ccc4c(c3)OCO4)c2cc1SC
InChIKey: GQEHXFUURZIBAW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.42, ALogP 3.7, HBA 7, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): COCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: IGEYFLCKTFOGCC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 480.65, ALogP 5.73, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CCN1CCC(OC(=O)c2[nH]cc(C(=O)OC(C)C(C)(C)C)c2C)C1
InChIKey: DICFAXZCXKVYRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.46, ALogP 3.17, HBA 5, HBD 1, PSA 71.63, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCC2CCCCC2)c2ccccc2)cc1
InChIKey: WBUVKLBYJIXWCO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 484.73, ALogP 7.57, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): N=C(N)NCCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KFFIPTBYURHLDV-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 496.55, ALogP 2.7, HBA 5, HBD 5, PSA 166.04, QED 0.11
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: NOBXTXIDJTUPFU-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 569.73, ALogP 4.16, HBA 7, HBD 5, PSA 141.68, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GPLWOAKVDXAIFY-ROUUACIJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 468.49, ALogP 1.92, HBA 5, HBD 5, PSA 166.04, QED 0.13
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccncc32)CC1
InChIKey: YIWJZRDFRBCBID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): N=C(N)NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: PWPBMNXOEQTOIK-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 482.52, ALogP 2.31, HBA 5, HBD 5, PSA 166.04, QED 0.12
Compound (SMILES): C[S+]([O-])c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: HXFSDKCYEYWYSO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.39, ALogP 2.71, HBA 6, HBD 1, PSA 79.33, QED 0.74
Compound (SMILES): CCC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@](CCC)(NCCCC2CCCCC2)C1=O
InChIKey: UIIXBVIBMYKPTA-OBTVHEKISA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.72, ALogP 3.89, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): CCCCC[C@H](O)CCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: XZNOZEYKFBKGEY-AUDZWCKFSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 622.93, ALogP 7.86, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): O=C(c1ccc(F)cc1)c1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)n1
InChIKey: GPTZFWVUPBQJLZ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 586.65, ALogP 3.7, HBA 9, HBD 3, PSA 139.1, QED 0.15
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: VAIVCBYGAFHCOZ-KJMSNTSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 6.39 nM (pChEMBL 8.1899995803833)
Descriptors: MW 360.5, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: LOAVCEADDMHICO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 11.29 nM (pChEMBL 7.949999809265137)
Descriptors: MW 480.65, ALogP 6.12, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): O=C(Nc1nccs1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: XMMKDAKHJMUBOB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 49.53 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.69, ALogP 7.07, HBA 4, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: MPHVSAOSKNRUSS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 506.73, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(C=O)c3ccncc32)CC1
InChIKey: DKDZSMWJHAFAFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 52.04, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccccc3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: JFKWNUOGNLIQPF-DQEYMECFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.49, ALogP 7.65, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@](CCC)(NCCCC2CCCCC2)C1=O
InChIKey: UIIXBVIBMYKPTA-VMODYCNZSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.72, ALogP 3.89, HBA 4, HBD 3, PSA 104.53, QED 0.31
Compound (SMILES): Cc1cnc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIKey: XLWWTPXFRQGJOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 307.4, ALogP 2.77, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(F)cc2)cc1)c1ccc(I)cc1
InChIKey: QLHQVTPMIQWMSN-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.42, ALogP 3.8, HBA 5, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AYOSEAIEHXRVMB-KHLMYIKTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 994.21, ALogP -2.77, HBA 12, HBD 14, PSA 421.84, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LBTOPPHBIVWGRP-AVTNSMPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1008.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FCCVEVGXEFJWGD-DUGSHLAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 994.21, ALogP -2.81, HBA 12, HBD 13, PSA 413.05, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: STAOFAVYNCLOCN-DEYFMMSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1008.24
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)O)nc2n1Cc1cc(Br)c(O)c(Br)c1
InChIKey: BGISYOOICYUPJS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.16, ALogP 4.67, HBA 5, HBD 2, PSA 88.24, QED 0.55
Compound (SMILES): C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O
InChIKey: SRDKKVWIXDUSHF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.42, ALogP 4, HBA 6, HBD 1, PSA 94.08, QED 0.4
Compound (SMILES): CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1O
InChIKey: XCDWCIRJYOBQKU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.52, ALogP 5.27, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Fc1ccc(-c2nc[nH]c2-c2ccncc2)cc1
InChIKey: MAOSUPNJVJGJEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1F
InChIKey: STRAIBOPIVXLQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.35, ALogP 3.78, HBA 5, HBD 3, PSA 106.5, QED 0.5
Compound (SMILES): C=CCN1C2CCC1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(O)c1)C2
InChIKey: CTOJVPYBNUXNKO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.384 nM (pChEMBL 9.420000076293945)
Descriptors: MW 402.54, ALogP 4.76, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-UKPFUUFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity against Human Androgen receptor expressed in CV-1 cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CC(=O)NCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QYHSZNSKCBAMDM-SFTDATJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.51, ALogP 2.96, HBA 5, HBD 3, PSA 133.24, QED 0.27
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GXNFHEXBASILBA-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.46, ALogP 3.85, HBA 4, HBD 2, PSA 104.14, QED 0.39
Compound (SMILES): CC(C)N(C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1)C(C)C
InChIKey: SNXWEUBBRHJIEA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 49.01 nM (pChEMBL 7.309999942779541)
Descriptors: MW 506.73, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(CCc5ccccc5)CC4)c3)cc21
InChIKey: RIJIYYKFIMDTMK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.56, ALogP 1.83, HBA 9, HBD 2, PSA 146.71, QED 0.19
Compound (SMILES): NC(=O)CCN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: OGCFGCUAWCRMRJ-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.45, ALogP 5.32, HBA 3, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: XEHXROXXADXCLE-IXOXMDGESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by CD26 (Dipeptidyl peptidase IV) purified from CEM H01 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 647.78, ALogP -2.3, HBA 8, HBD 7, PSA 220.93, QED 0.17
Compound (SMILES): C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DKIDFMJZQCVXSP-TULUPMBKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by CD26 (Dipeptidyl peptidase IV) purified from CEM H01 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 533.68, ALogP -0.53, HBA 6, HBD 5, PSA 162.73, QED 0.32
Compound (SMILES): COC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIKey: TXKRGEZLDVMKKQ-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expressed in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 475.43, ALogP 5.62, HBA 4, HBD 0, PSA 38.77, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccc(OC)cc2)cc1
InChIKey: JAJSMFLIMIJRDG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 501.07, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): Cc1ccc([C@H]2CCC[C@H]2NS(=O)(=O)C(C)C)cc1
InChIKey: BIEDOYNLBIISIW-HUUCEWRRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.42, ALogP 2.96, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc([N+](=O)[O-])cc6)CC5C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: GCIFILZADFJJJZ-NDQWUTJDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 972.1, ALogP 6.59, HBA 17, HBD 6, PSA 263.29, QED 0.04
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: CUBLDHBTEOMICO-DUGSHLAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1039.21
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: ZCYDUQQAOMOOTG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 436.58, ALogP 5.04, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: TYPIRBLTBYFROQ-YATXZJLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1078.37
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: OBMZAQJWOSAVBZ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.58, ALogP 3.02, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCCCC(CCCC)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: ZRLBFYYYALPPHU-QFJONTTISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 873.07, ALogP 1.74, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)CC(C)C)C(C)C
InChIKey: JGQPGEPONHIXKJ-QFJONTTISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 873.07, ALogP 1.46, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): CCCC(CCC)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: NILFPYXOCUAFHU-CXGVEPOASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 845.02, ALogP 0.96, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVVIBUHLQIYUEU-LFPYAGEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1603.99
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c([N+](=O)[O-])c1
InChIKey: KMUZFDHGOAAEKG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.25, ALogP 3.88, HBA 6, HBD 1, PSA 94.08, QED 0.37
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cn1
InChIKey: TYQULXNTIHTDSG-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.43, ALogP 3.34, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): CCCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: ZQEMAUJYJLUEQH-KXYCVNSMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 901.13, ALogP 2.38, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2cccc(OC)c2)cc1
InChIKey: DXFBVAVOOHTEDX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 19.79 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.65, ALogP 6.12, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Nc1nc(F)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1F
InChIKey: UNIZPJWWWZTLDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 385.32, ALogP 4.34, HBA 4, HBD 2, PSA 80.48, QED 0.41
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12
InChIKey: VQGDMQICNRCQEH-ZNSGIYGDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.6, ALogP 3.93, HBA 5, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12
InChIKey: XWGGGOMMJKYRJR-PDPYFOFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 453.63, ALogP 4.24, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): NCCCCC[C@H](OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: SSNRAJBRLGBRNJ-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme in rabbit lung with hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.5, ALogP 3.17, HBA 5, HBD 3, PSA 130.16, QED 0.29
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: SUROPEFKPIJNCD-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 584.74, ALogP 3.74, HBA 8, HBD 6, PSA 167.7, QED 0.13
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNCCCc4ccccc4)c3)cc21
InChIKey: DDKYVNAMEHPVHA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 477.48, ALogP 2.2, HBA 8, HBD 3, PSA 152.26, QED 0.14
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIKey: WETZQYWACQZUCR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 508.66, ALogP 6.53, HBA 4, HBD 0, PSA 42.01, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SAQVQUXKKOEWAI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 466.63, ALogP 5.81, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2ccc(OC)cc2)cc1
InChIKey: CYZJMSIHNPQBHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 472.65, ALogP 6.14, HBA 4, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3)c2ccc(O)cc2)cc1
InChIKey: YFVXEAIWMFQVBV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 390.53, ALogP 4.59, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: RQXXCFZBIBPJMF-NGTAMTFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 995.2, ALogP -2.8, HBA 12, HBD 15, PSA 419.88, QED 0.02
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)c[nH]c1C(=O)OC(C)(C)C
InChIKey: UNXRXVCZBJKMQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.41, ALogP 3.87, HBA 4, HBD 1, PSA 68.39, QED 0.86
Compound (SMILES): CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: YTTRJMIYIJHLCA-IQTAHLPASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 887.1, ALogP 1.99, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(COc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: AWIMPECZNODLQB-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 654.67, ALogP 4.81, HBA 10, HBD 3, PSA 140.49, QED 0.14
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccc(O)cc2)cc1
InChIKey: RXYINDLSJYTPSX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 487.04, ALogP 6.42, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): Fc1ccc(-c2ncsc2-c2ccncc2)cc1
InChIKey: IYDSUKQRNVOVBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.31, ALogP 4.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HOQAVGZLYRYHSO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.46, ALogP 3.66, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIKey: UAUGXTSXZYQOLS-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 312.39, ALogP 2.56, HBA 4, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1c1ccc(I)cc1
InChIKey: HIEFOCVVJHTIMX-KGLIPLIRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.29, ALogP 3.26, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCCCC4)c3)cc21
InChIKey: COZQTFPEKGKCBV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.42, ALogP 1.46, HBA 8, HBD 2, PSA 143.47, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ALYDWGRDFMLDRH-VORHEVMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 980.19, ALogP -3.15, HBA 12, HBD 14, PSA 421.84, QED 0.02
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: USDNSHPCUINRQT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 496.67, ALogP 6.98, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CCCN1C2CCC1CC(=C(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: CLYBTDNNANXCCM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 416.61, ALogP 6.01, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3cc(Cl)ccc32)CC1
InChIKey: JAKNPEMEUIBACX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.82, ALogP 3.12, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: MMCMKWDIEUZMQB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned Dopamine receptor D4 expressed in Sf9 cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.4, ALogP 2.77, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CCc1ccccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: RIYVWGMNMPBZMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards protein-tyrosine phosphatase 1B of human was determined
Measurement: Kd < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.31, ALogP 2.7, HBA 3, HBD 2, PSA 94.91, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CC(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: AEIDXTHWUACBSH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 492.66, ALogP 6.48, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)c[nH]c1C(=O)OC(C)CN(C)C
InChIKey: UCHBPQLCXWYHTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 338.45, ALogP 3.02, HBA 5, HBD 1, PSA 71.63, QED 0.81
Compound (SMILES): CN1CCN(C2=Nc3cnccc3Nc3ccccc32)CC1
InChIKey: OYSWCNPIGMZDAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine D2 receptor in rat striatal tissue.
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): COc1ccc(CCc2cc(O)cc(OC)c2)cc1
InChIKey: NYZHQAYWJXMHMF-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Inhibition of Calmodulin-dependent PDE1 activity assessed as inorganic phosphate release after 30 min
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 258.32, ALogP 3.19, HBA 3, HBD 1, PSA 38.69, QED 0.89
Compound (SMILES): O=C1O/C(=C\c2ccccc2)c2ccccc21
InChIKey: YRTPZXMEBGTPLM-UVTDQMKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 222.24, ALogP 3.36, HBA 2, HBD 0, PSA 26.3, QED 0.69