lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: RLEAWABYZLHNEG-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 486.59, ALogP 5.41, HBA 6, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCCc2ccccc2)CC1
InChIKey: PZLOABUPAFZHAF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.49, ALogP 3.56, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4C3)CC2)c(F)c1
InChIKey: MXXYXEAKIQRROV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIKey: SHPPAHWNAZVTRS-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 567.67, ALogP 6.38, HBA 8, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1cccnc1)CC2
InChIKey: VKWYSXDERHIYKE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.41, ALogP 3.19, HBA 6, HBD 1, PSA 66.55, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: QCGAQTREEQRIAM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.43, ALogP 3.45, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1
InChIKey: GJMBGBJEWHGMAR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(OCc3ccccc3)ccc21
InChIKey: HGXVXGSOOPCMHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 312.37, ALogP 3.41, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: DVLSPCACOOOPDP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: WOARKEXQNGOBIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccs2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: PROJDFWONHZCDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: LGYLPQDCGVFKFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 555.68, ALogP 6.6, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@H]2CC[C@H](F)C2)CC1
InChIKey: MXMXMYWNGBMDEJ-HFMPRLQTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.55, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UPWDXNIJQRMIJY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 424.38, ALogP 3.72, HBA 5, HBD 1, PSA 70.73, QED 0.53
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccsc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MTJGDVOVFAJDIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): CC(C)=CCCN1CCC(NC(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIKey: KYYKFSMOYWOWFU-YKSBVNFPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M2 expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.54, ALogP 4.25, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: DQDFRZYUWQHTEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: JPTJNKGXZCFAFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.48, ALogP 3.98, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: BNHLGYATHDKYII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)O2
InChIKey: FPWBHZULGMGZGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.49, ALogP 4.66, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFERMKNXYPVHFT-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 571.7, ALogP 5.25, HBA 8, HBD 2, PSA 100.99, QED 0.22
Compound (SMILES): COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JFWURBLHPIGIDQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 589.69, ALogP 6.42, HBA 7, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YPRHASHUZKRPOO-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(F)(F)F)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: BMHJHGDSUXWNST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): COc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
InChIKey: IDIPCRWZDQMWNQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc3ccccc23)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: XKFGSRFZGHVKHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 585.66, ALogP 6.84, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: KEPMHFZSPIKKQX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RJIJZYPZGVMUQS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: LGUXIPVCUYLVPH-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 562.69, ALogP 7.08, HBA 6, HBD 2, PSA 88.52, QED 0.16
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)C(=O)O
InChIKey: HRFLBDUMTMBRKG-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 560.44, ALogP 6.25, HBA 5, HBD 2, PSA 84.86, QED 0.16
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: FTYZLCRFCPEXDW-CSKARUKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CO)cc2)C(=O)O)cc1
InChIKey: WVGWSUASRKELLX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 576.65, ALogP 6.1, HBA 7, HBD 3, PSA 121.89, QED 0.14
Compound (SMILES): CSc1nc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)s1
InChIKey: SJCMFFSBQPFMEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.71, ALogP 5.86, HBA 10, HBD 2, PSA 117.79, QED 0.13
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZZLLEVLMZDJINU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 535.6, ALogP 5.68, HBA 7, HBD 2, PSA 104.9, QED 0.2
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIKey: BETHXCLHMRGYBW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human cloned dopamine D4.4 receptor by radioligand binding assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: MKSKXWLYJAKFCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 570.05, ALogP 6.34, HBA 7, HBD 2, PSA 104.9, QED 0.17
Compound (SMILES): O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCCC[C@@H]1CS
InChIKey: KGOLFZSTQPOJBW-CVEARBPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: PLFIENBMRIJZNH-OWOJBTEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): O=C1N[C@@H](C(=O)O)Cc2ccccc2CCCCCCC[C@@H]1CS
InChIKey: VJXGETICKRSWGC-IAGOWNOFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.5, ALogP 3.24, HBA 3, HBD 3, PSA 66.4, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)OC(C)C)C(=O)O)cc1
InChIKey: KLDMJDLANANFFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 528.61, ALogP 5.94, HBA 7, HBD 2, PSA 110.89, QED 0.22
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: BGWGORXFGYPUAF-SWLSCSKDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.47, ALogP -0.12, HBA 7, HBD 3, PSA 134.27, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: IWJCPVCPLCTWHT-XJKSGUPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 447.54, ALogP 0.15, HBA 7, HBD 2, PSA 133.32, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: WIWASQOQNPNFMY-SMDDNHRTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.48, ALogP -0.63, HBA 7, HBD 2, PSA 133.32, QED 0.48
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C1=O
InChIKey: UGIVRDOCHMXQLW-SZNDQCEHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ADBJQPXZUYOOEQ-VLIAUNLRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Affinity for Matrix metalloprotease-2 (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 354.41, ALogP 2.86, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BDLXCRNZHKNUCS-VFNWGFHPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 368.43, ALogP 2.65, HBA 4, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: KJQLQEWCQDLQEA-GXFFZTMASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 412.42, ALogP -0.77, HBA 7, HBD 2, PSA 136.56, QED 0.37
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: PDYICDUZWJCQQF-MAUKXSAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.52, ALogP 0.83, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O
InChIKey: BRSYUNJNYYWNHY-SZNDQCEHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.43, ALogP 2.56, HBA 6, HBD 2, PSA 122.01, QED 0.41
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VXVNMUQIRGITQV-WMLDXEAASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 461.56, ALogP 0.54, HBA 7, HBD 2, PSA 133.32, QED 0.33
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: PPMWKOUCHYHRKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Clc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1Cl
InChIKey: MXPILNNLSULRSB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 2865 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.36, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): COc1cccc(CCN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: OTYCWDJAFZNXAF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.5, ALogP 3.49, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: VVZFBVIPGIVQRI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.4, ALogP 0.77, HBA 6, HBD 4, PSA 132.96, QED 0.36
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N(C)C[C@H]1OC[C@H](N)CO1)N1CCN(C2CCCN(c3ccccc3)C2)C1=O
InChIKey: KUMPYNAQSAMMEH-CMTDTASOSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 5 (hSSTR-5)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.73, ALogP 3.21, HBA 6, HBD 2, PSA 107.37, QED 0.43
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HDBHDPIRGZHXCM-AZUAARDMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 423.58, ALogP 2.54, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: HAIGFFSNUYJTQK-MAUKXSAKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.52, ALogP 1.6, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: ZZEIPXVXVCUKGA-XJKSGUPXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 383.47, ALogP 0.82, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJXBWDNNWDVMN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrix metalloprotease-7 (MMP-7)
Measurement: IC50 = 21420 nM (pChEMBL 4.670000076293945)
Descriptors: MW 393.38, ALogP 1.09, HBA 7, HBD 3, PSA 150.08, QED 0.4
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: XSMMFHYHIAOGPC-QGTPRVQTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 457.55, ALogP 0.64, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): CNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 0.73, HBA 4, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: YVCCTHCWKOIESX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.51, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: PFIFGQWOKBQYID-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.41, ALogP 1.49, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): C=CCN1CCC2c3cc(O)ccc3CC1C2C
InChIKey: ZOJJMIHMCCDEFD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 243.35, ALogP 2.93, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.31, ALogP 0.47, HBA 4, HBD 2, PSA 85.08, QED 0.83
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: SBIQGLZKCCTUIC-HEHGZKQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 429.5, ALogP 0, HBA 7, HBD 4, PSA 145.27, QED 0.25
Compound (SMILES): CCCN([C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1)S(C)(=O)=O
InChIKey: CPBPQYOAJUZJNL-SWLSCSKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.52, ALogP 0, HBA 7, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: YNSHKUPPIHHCNP-MAUKXSAKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 484.56, ALogP 0.19, HBA 8, HBD 2, PSA 146.21, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIKey: LKSVLIAQUIGTTF-SCLBCKFNSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.54, ALogP 0.32, HBA 8, HBD 3, PSA 151.34, QED 0.36
Compound (SMILES): CCCN[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXFJWMXXEYWBBT-SMDDNHRTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 357.43, ALogP 0.33, HBA 6, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ZEDSMYWEJHIELA-JOYOIKCWSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.44, ALogP -1.12, HBA 7, HBD 3, PSA 142.11, QED 0.41
Compound (SMILES): CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: QGFYFOHMBDMGBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N(C)S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TZQQXIZDSZWWPC-GXFFZTMASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.47, ALogP -0.78, HBA 7, HBD 2, PSA 133.32, QED 0.47
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O
InChIKey: WUVSVKLVNMIEJM-WMLDXEAASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 482.52, ALogP -0.2, HBA 8, HBD 2, PSA 145.79, QED 0.15
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O
InChIKey: YBPDYJXZXAPGSU-MAUKXSAKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 480.54, ALogP 0.95, HBA 7, HBD 2, PSA 136.56, QED 0.17
Compound (SMILES): C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O
InChIKey: YCKAPRALLQTAKS-WMLDXEAASA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.52, ALogP 0.56, HBA 7, HBD 2, PSA 136.56, QED 0.23
Compound (SMILES): CCNCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: XWBLHPDICBKAEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.82, ALogP 4.45, HBA 4, HBD 3, PSA 57.18, QED 0.65
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OC(=O)c1ccccc1
InChIKey: DFOCXJWVMPSDCT-UWKZYUMSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 698.88, ALogP 8, HBA 7, HBD 3, PSA 131.03, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)CSSC1(C)C
InChIKey: STCDJTWBNWJNLP-KGSPXNQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1669.02
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: VLMJSBZOGGFEED-JDFSLKTNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1551.78
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-VOOUCTBASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in human melanocortin 1 receptor expressing HEK 293 cells; (N = 4)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1570.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](Cc3ccccc3)OCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: NXRASPQMAAGLPZ-DFCKQENNSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.64, ALogP 2.28, HBA 7, HBD 3, PSA 134.27, QED 0.25
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-WCBMZHEXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): NC1CC1c1c[nH]c2ccc(F)cc12
InChIKey: CFGZJSVULAXTDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 190.22, ALogP 2.12, HBA 1, HBD 2, PSA 41.81, QED 0.71
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)NO)cc1
InChIKey: RZDQDYGREGZPAT-SLEUVZQESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.47, ALogP -0.39, HBA 7, HBD 4, PSA 145.27, QED 0.33
Compound (SMILES): CCCN(C(=O)[C@@H](O)CCc1ccccc1)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PTGMPWHDIULCAR-PMOQBDJRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 519.62, ALogP 1.56, HBA 7, HBD 3, PSA 136.48, QED 0.3
Compound (SMILES): CCCN(C(=O)[C@H](C)O)[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: PQPJWKCPMXIWMW-HEHGZKQESA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.5, ALogP -0.05, HBA 7, HBD 3, PSA 136.48, QED 0.39
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1
InChIKey: ULDXUWXTVRRUND-SWLSCSKDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.52, ALogP 0.05, HBA 7, HBD 3, PSA 142.11, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](NCCc3ccccc3)C[C@@H]2C(=O)NO)cc1
InChIKey: KUEURUPTKRCKAQ-QFBILLFUSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: In vitro inhibitory activity against matrix metalloprotease-7 (matrilysin, MMP-7)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.5, ALogP 1.16, HBA 6, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC1=O
InChIKey: SMAWMSUKCNWJNR-WSRVCNIUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular cAMP accumulation in Melanocortin 4 receptor functional assay.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1527.81
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)COC)C[C@@H]2C(=O)NO)cc1
InChIKey: YUFOYANNKICWEX-XJKSGUPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 429.5, ALogP 0.27, HBA 7, HBD 3, PSA 134.27, QED 0.28
Compound (SMILES): CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CN([C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC(C)N(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-LPHOPBHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)N(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: AXJNQTWCGWGLCZ-LPHOPBHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UDCVQVNMMCKETF-NZQKXSOJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.33, ALogP 6.7, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN(C)[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1ccc([C@@H]2C[C@H]3CCC([C@@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-JGUMPVPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(C3CC3N)c2c1
InChIKey: QAYBFLBZFYNCJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(CN1CCN(c3ccc4c(c3)OCCO4)CC1)C2
InChIKey: CYPJMEGEBKHODC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of human dopamine D5 receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 350.46, ALogP 2.99, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: KAJVJPLKXGLLDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Dissociation constant of [3H]DPCPX binding to adenosine A1 receptor (AR) at 5 nM
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 519.6, ALogP 2.82, HBA 8, HBD 2, PSA 135.92, QED 0.33
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccccc1
InChIKey: NOENPCOHNDAVLW-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.38, ALogP 1.19, HBA 5, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UNCBFTIAWJTNTF-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)c(OC)cc3C2C(=O)NO)cc1
InChIKey: AYFCYVLVRYQGME-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 408.43, ALogP 1.2, HBA 7, HBD 3, PSA 125.4, QED 0.5
Compound (SMILES): COc1cc2c(cc1O)CCN(S(=O)(=O)c1ccccc1)C2C(=O)NO
InChIKey: JOGYGVFUVCZABB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=C(NO)C1c2ccc(OCc3ccccc3)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: XLTGYQNRFLYPNU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14 (MMP-14)
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 507.4, ALogP 4.37, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CN([C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21)C(C)(C)C
InChIKey: RUFGGNDBOBTWQC-LPHOPBHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity against norepinephrine cloned human transporter using 40-80 pM [125I]RTI
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.32, ALogP 6.3, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: OVUDWXYTKUKYAX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.53, ALogP 3.07, HBA 6, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: QMIAXILIKVOPKK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 417.27, ALogP 2.49, HBA 5, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): c1ccc(CCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: QCVDHRLSVUSYNT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in rat brainstem after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 2.84, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): CCCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: BGNPBRDPWFXAKX-KAKFPZCNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VFBRUMHJLLKXHR-DYYFJMCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at Opioid receptor delta 1 from rat brain synaptosomal preparations by H-Dmt-Tic-OH displacement.
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 501.67, ALogP 3.92, HBA 4, HBD 3, PSA 95.66, QED 0.58