lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)Cc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JLTHLGOLANXTDG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.95, ALogP 2.81, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N(C)C)cc1
InChIKey: ZIACYBMFSHANKX-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 394.47, ALogP 3.83, HBA 5, HBD 1, PSA 75.8, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)O)cc1
InChIKey: WHSXOSCUKMNJKZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.49, ALogP 4.17, HBA 7, HBD 2, PSA 110.37, QED 0.37
Compound (SMILES): CC[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GGLGRTJZXPCWNM-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: WVYXCJHHNDTVPH-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: OJJUOEKXPADXJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 220.3, ALogP 1.73, HBA 5, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1Cc1ccccc1
InChIKey: UBEKRQCLVPLZMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1-c1ccc(Cl)cc1
InChIKey: JWNWSLQXBITNEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 290.78, ALogP 3.48, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12
InChIKey: VQQXEPFQMVLAHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2N)c1C
InChIKey: OZDIAVKCLFSBME-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.52, ALogP 4.54, HBA 5, HBD 2, PSA 98.22, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: BWTQPWDURQZRKQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.5, ALogP 4.96, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2sc3nc(N)nc(N)c3c2C)c1
InChIKey: HZLAEKPBPKLCAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.39, ALogP 2.85, HBA 7, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): O=C1COc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IYMCNOIVOYIUOJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.89, ALogP 2.88, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2Cl)CC1
InChIKey: IEICVHLYUUMYCM-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-LBAQZLPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 511.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCC2CCCCC21
InChIKey: WIBZNJPNKFYUFU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 389.97, ALogP 3.64, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CN1CCN(Cc3ccc(Cl)cc3)CC1)C(C)(C)CC2C
InChIKey: JIQPCUQFYHDNJZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 440.03, ALogP 5.09, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KIXDFGLGWRVXHJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.94, ALogP 3.96, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnco3)cc2)c1C
InChIKey: HZFREDAEPHMBSJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCC3
InChIKey: NZUZCIKDNIBNIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 248.35, ALogP 2.51, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCC3
InChIKey: NQRAEWPXWWCRFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 234.33, ALogP 2.12, HBA 5, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): O=c1sc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: ITCMJTMRLFGAKW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.94, ALogP 3.53, HBA 5, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2C[C@H]1CO
InChIKey: XPXUMEWYIRREDK-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 399.92, ALogP 2.41, HBA 4, HBD 1, PSA 47.02, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: YWFAGVAANFJWKQ-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: ZFMJLCXLVNCIPH-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.45, ALogP 3.4, HBA 5, HBD 2, PSA 101.66, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: in vitro agonist activity against peroxisome proliferator activated receptor-gamma (PPAR-gamma), using alkaline phosphatase activity transactivator assay
Measurement: EC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): COc1cc(-c2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: SXUGSMNMVLHYAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 346.41, ALogP 2.86, HBA 8, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GSKCAMDFDQFBQJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=c1oc2ccccc2n1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: IQYIVLCWFWBASZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.87, ALogP 3.07, HBA 5, HBD 0, PSA 41.62, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)sc2nc(N)nc(N)c12
InChIKey: YJQGTWXFPZUEAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 325.22, ALogP 4.14, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(F)c2)CC1
InChIKey: IFIIHJSXBMXLER-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: YIILQFFSXRRLJQ-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.53, ALogP 3.34, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-BGERDNNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: XZXBDVWXAUGEJM-OYKVQYDMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 11523 nM (pChEMBL 4.940000057220459)
Descriptors: MW 368.43, ALogP 1.9, HBA 4, HBD 2, PSA 81.08, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1CC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: NRDJIOCQFPTJAK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 71373 nM (pChEMBL 4.150000095367432)
Descriptors: MW 367.45, ALogP 3.23, HBA 3, HBD 2, PSA 77.84, QED 0.87
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2c(Cl)cccc21
InChIKey: CUILJUVWLOGVCM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 404.34, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1CC(=O)N1CCc2ccccc21
InChIKey: JAMGASWUKANWIE-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1
InChIKey: LCZRXFYSMJIDQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 358.46, ALogP 3.47, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): Cc1c(-c2ccccc2)sc2nc(N)nc(N)c12
InChIKey: DMKSLYUPVBFQGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 256.33, ALogP 2.83, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccccc32)C[C@H](C)N1Cc1ccc(Cl)cc1
InChIKey: TTZNELRVLAJFTQ-HDICACEKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.95, ALogP 3.82, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[N@@+]1(C)CC(=O)N1CCc2ccccc21
InChIKey: IZWDJSXJHNPRDP-CLYVBNDRSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.96, ALogP 3.58, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-VQCQRNETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 13089 nM (pChEMBL 4.880000114440918)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(F)cc2)CC1
InChIKey: MKNRXBPDERAOEB-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KHUBFFUIONROOT-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.44, ALogP 3.49, HBA 5, HBD 2, PSA 84.59, QED 0.59
Compound (SMILES): COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: CORRFHRBZLKMLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.44, ALogP 2.97, HBA 7, HBD 2, PSA 96.28, QED 0.74
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OPHUJOIWOCVSQQ-FIWHBWSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 1329 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: RDGUFKZGMLPVHL-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1C
InChIKey: IJOCAJHKCOKPFB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.54, ALogP 4.88, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): C[C@@H]1c2ccccc2N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)[C@@H]1C
InChIKey: PASKDVYJTCOFHQ-ZWKOTPCHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.95, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CCc3ccccc32)[C@@H](C)CN1Cc1ccc(Cl)cc1
InChIKey: QIYZNMOVNYQQHC-MSOLQXFVSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.95, ALogP 3.82, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCOCc2ccc(F)cc2)CC1
InChIKey: BNKBVKYOPJQHNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.43, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CC1CCc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UFBREGGYAJBGQB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2CC12CCCCC2
InChIKey: BXKFWSCAQBNCQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 1563 nM (pChEMBL 5.809999942779541)
Descriptors: MW 438.02, ALogP 4.75, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccc(OC)c(Cc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: WVIZZYJRTWDOHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 2.77, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JKBANFCMSOHIAB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.94, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): O=C(N1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: WKOOBVWHTGPRJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.87, ALogP 3.64, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitory concentration against dopamine receptor D2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): C[C@@H]1[C@@H](C)c2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: PASKDVYJTCOFHQ-QZTJIDSGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.95, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCOc2ccccc21
InChIKey: GFOKGPPIAVDUEO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 385.89, ALogP 2.88, HBA 4, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: OHHOLPBLYOJVEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 342.46, ALogP 3.98, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCc2ccccc21
InChIKey: PFPMRAONSOVYMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(Cc3ncco3)cc2)c1C
InChIKey: BXIJQVAKFNNDBG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.47, ALogP 4.34, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): Cc1coc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: JEJQDIYQQSISMV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of Human Endothelin B receptor expressed in CHO Cells.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 409.47, ALogP 4.72, HBA 6, HBD 1, PSA 98.23, QED 0.51
Compound (SMILES): COc1cc(CCc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: WRLXLJUKEGXYMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 374.47, ALogP 2.98, HBA 8, HBD 2, PSA 105.51, QED 0.68
Compound (SMILES): CCOC(=O)CCCCCn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2cc(OC)ccc21
InChIKey: JTRTUMLVCBGPTB-XKZIYDEJSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 511.6, ALogP 3.91, HBA 7, HBD 2, PSA 129.72, QED 0.24
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: NHMWBCWXDURPQX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.49, ALogP 4.17, HBA 4, HBD 0, PSA 66.69, QED 0.56
Compound (SMILES): O=C(CCN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
InChIKey: COZFSYRFFSZJDT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FWFUQMYEGCASTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 327.4, ALogP 2.38, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): COc1ccc(CN2CCC(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: YNUOGMCLPCOTIC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 378.52, ALogP 4.28, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C/c2ccc(F)cc2)CC1
InChIKey: RZIVFBRAKJMQQL-GQCTYLIASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 340.44, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-XJDOXCRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 379.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: ZSIIKCZWUHINMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCSc2ccccc21
InChIKey: OTFXBGZPWISICK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.96, ALogP 3.6, HBA 4, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCSc2ccccc21
InChIKey: LZYZLDMCQNWMSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.99, ALogP 3.99, HBA 4, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCC(=O)O
InChIKey: AAZRGUSAJLVIES-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 334.33, ALogP 0.71, HBA 8, HBD 3, PSA 142.81, QED 0.67
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OPHUJOIWOCVSQQ-XJDOXCRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO
Measurement: Ki = 954.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cc(Cl)cc(Cl)c2)CC1
InChIKey: XKSRPDXBGYGWEX-MRXNPFEDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.37, ALogP 4.09, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2[C@H]2CCCC[C@H]21
InChIKey: FNYJYFAJIFQJRG-ISKFKSNPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.99, ALogP 4.53, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: LQGLHKCHSBLXDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 344.43, ALogP 3.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CC(C)CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NPOJZRKINKCVTE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 426, ALogP 4.46, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): CCC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GGLGRTJZXPCWNM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CC1CCN(Cc2ccc(F)cc2Cl)CC1
InChIKey: DTUDHTHALDQUOS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 400.93, ALogP 5.06, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1c2ccccc2CC12CCCC2
InChIKey: UXSXSSBOLOHWNU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.99, ALogP 4.36, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: YAHJIURYXALSGX-MYDTUXCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: MVRHQFUASVSYDB-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: GULIIAZVWMBOEQ-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 602.69, ALogP 0.29, HBA 7, HBD 7, PSA 205.74, QED 0.2
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: NVEQPGMRTSPJGZ-FVWYBJPTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 570.81, ALogP 8.04, HBA 4, HBD 2, PSA 100.9, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1c[nH]c3ccccc13)C(=O)N2
InChIKey: AFTGOSQNWXOYGE-AUWJEWJLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.38, ALogP 2.31, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): COc1ccc(C(O)C(C)Oc2ccc([C@H]3O[C@H](c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: ZGXXNVOBEIRACL-JAWLWFRMSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Concentration required to inhibit Acyl coenzyme A:cholesterol acyltransferase 2
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 732.87, ALogP 7.82, HBA 11, HBD 2, PSA 123.53, QED 0.12
Compound (SMILES): CC(C)C1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GLZPLACVFCDCPW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411.98, ALogP 4.07, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): CC1CN(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: RAUNEUBNNMZNDM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.92, ALogP 3.61, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccc2)CC1
InChIKey: VINJWMQYVRCWQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCO
InChIKey: UCMHGBCESZOZPQ-NVMNQCDNSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 2.17, HBA 6, HBD 3, PSA 123.65, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: BEHDVQNYCZMGCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CCCc2csc3nc(N)nc(N)c23)c1
InChIKey: LLLLRNWQWTZFCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 344.44, ALogP 3.05, HBA 7, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): O=S1(=O)Cc2ccccc2N1CCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: AYLLMRKBBYQUGB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.98, ALogP 3.2, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccs2)CC1
InChIKey: XCSPUFATFOILKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 345.47, ALogP 2.31, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(C(=O)O)cc31)cn2C
InChIKey: FCIIDEHWDIRWHN-PXNMLYILSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.36, ALogP 3.38, HBA 4, HBD 2, PSA 80.56, QED 0.71
Compound (SMILES): O=C(NCc1c(F)cccc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: LDFMPUWMMCLZPQ-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 554.64, ALogP 4.03, HBA 6, HBD 5, PSA 106.09, QED 0.22
Compound (SMILES): CC1N(C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc2C1(C)C
InChIKey: WIDARYDIQORZIK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.98, ALogP 4.17, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H]2ON=C(C(=O)O)[C@@H]2C1
InChIKey: NTVFQKSMRLANLZ-ZPLJKJSBSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Activity tested at cloned rat mGluR2 receptor expressed in Chinese Hamster Ovary (CHO) cells
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 214.18, ALogP -0.98, HBA 5, HBD 3, PSA 122.21, QED 0.54
Compound (SMILES): CCOc1cc(OCC)cc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: PVMHBPAKBFFGLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 314.38, ALogP 4.34, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): C=Cc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: VRFXYYPKWQXDFK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 252.31, ALogP 4.18, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2cc([N+](=O)[O-])ccc21
InChIKey: JJUKSUFNDXYVBQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.89, ALogP 2.96, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): Cc1cccc2c1N(C(=O)CN1CCN(Cc3ccc(Cl)cc3)CC1)CC2
InChIKey: COJAZIUIZFFLJD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 383.92, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC
InChIKey: FJGZVPFZRZDBNC-NTEUORMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.32, ALogP 3.53, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C(NCCCC1CCCC1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: BHPUXRYSUZIAEJ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 538.73, ALogP 4.52, HBA 6, HBD 5, PSA 106.09, QED 0.23
Compound (SMILES): CC1CN(c2cccc3c2OCCO3)CC(C)N1CCNC(=O)c1ccc(F)cc1
InChIKey: BRMLYAYOHYSGPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro potency at human 5-hydroxytryptamine 1A receptor in inhibiting forskolin-stimulated accumulation of intracellular cAMP
Measurement: EC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 413.49, ALogP 2.93, HBA 5, HBD 1, PSA 54.04, QED 0.82