lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C=C[C@@H]1C2=NO[C@H]1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: UAHLUVNKSWGJEK-SVBPBHIXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 439.56, ALogP 4.41, HBA 5, HBD 0, PSA 37.3, QED 0.59
Compound (SMILES): CCNC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: SPMYVDNOOYXROZ-BSNUYDGMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.59, ALogP 3.29, HBA 5, HBD 1, PSA 60.41, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H]1CN2
InChIKey: DPWMWVBVQVDTJY-CVDCTZTESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 456.97, ALogP 3.32, HBA 7, HBD 1, PSA 58.56, QED 0.72
Compound (SMILES): CCOC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: CHKGJSUYXRACOM-BSNUYDGMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 460.58, ALogP 3.71, HBA 6, HBD 0, PSA 57.61, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2
InChIKey: UYRONJVHVBKEPX-HOFKKMOUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 472.59, ALogP 3.82, HBA 7, HBD 1, PSA 58.56, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)N(C)C[C@@H]1C2=NO[C@H]1CN1CCN(CCC/C(C)=C/c2ccccc2)CC1
InChIKey: JKWINILVOXJHQG-WTVFRJDWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.68, ALogP 4.37, HBA 7, HBD 0, PSA 49.77, QED 0.51
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C[C@@H]2ON=C3c4ccccc4OC[C@H]32)CC1
InChIKey: MUUSOYWTPTTZII-BASMTRSQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 389.5, ALogP 3.13, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): C1=C[C@@H]2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: PKXHLBVPUHXZNH-CWPZKOGPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.51, ALogP 3.76, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ncccc5c4)CC3)[C@@H]1CN2
InChIKey: DDSYDFFJQMGTMM-LVXARBLLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 3.21, HBA 8, HBD 1, PSA 71.45, QED 0.59
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C[C@@H]2ON=C3c4ccccc4NC[C@H]32)CC1
InChIKey: HCMWMLSNHRNVSJ-BASMTRSQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.51, ALogP 3.16, HBA 5, HBD 1, PSA 40.1, QED 0.85
Compound (SMILES): COc1ccc2c(c1)C=C[C@@H]1C2=NO[C@H]1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: SATXLDNXPGMNQI-AIDJPXSQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.54, ALogP 3.77, HBA 5, HBD 0, PSA 37.3, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CN2
InChIKey: XWFFXPGAYIJUAN-ZPWQMVEJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.57, ALogP 3.18, HBA 7, HBD 1, PSA 58.56, QED 0.7
Compound (SMILES): c1ccc2c(c1)NC[C@@H]1C2=NO[C@H]1CN1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: WUSIUKLVFNJEHL-ZCYQVOJMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.54, ALogP 3.8, HBA 5, HBD 1, PSA 40.1, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2
InChIKey: JODRRUQCPGURFJ-FSTMKDAKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): CCN(CC)CCn1ccc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21
InChIKey: PYXYXDOAMGMGFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 452.01, ALogP 4.15, HBA 7, HBD 1, PSA 71.64, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCCC(Cc3ccccc3)C2)c1
InChIKey: FRDMBUQGNRPFBS-FITRJGIZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.61, ALogP 5.33, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCN3CCCCC3)CNC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: KFQLZTUZBWUFQD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 521.49, ALogP 7.31, HBA 3, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc4[nH]ccc34)cc2)CC1
InChIKey: STAGSNVHYTWZTE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Ability to displace [125I]-MCH()0.5 nM from human MCH1R(2.5 uM) expressed in CHO cells
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 507.47, ALogP 6.93, HBA 2, HBD 3, PSA 60.16, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGWCDYFHPBVQSW-WFAPNNQUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 721.21, ALogP 2.85, HBA 13, HBD 8, PSA 212.69, QED 0.05
Compound (SMILES): CCC(CC)C(=O)Nc1sc(-c2nc(CC(C)C)no2)c(C)c1C#N
InChIKey: PRNCDIPITKPRJZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.48, ALogP 4.55, HBA 6, HBD 1, PSA 91.81, QED 0.78
Compound (SMILES): CCC(CC)C(=O)Nc1sc(-c2nc(Cc3ccc(Cl)cc3Cl)no2)c(C)c1C#N
InChIKey: KGZCDFKKMRYQMI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration towards binding of [125I]glucagon to the human glucagon receptor expressed in CHO cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 463.39, ALogP 6.25, HBA 6, HBD 1, PSA 91.81, QED 0.45
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/C#Cc2ccc(C#C/C=C/COc3ccc(C[C@@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: PPRHTQAPLDSYQI-SEBWXRTRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 622.71, ALogP 5.72, HBA 6, HBD 2, PSA 111.52, QED 0.2
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C/C#CC#C/C=C/COc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O
InChIKey: UKQJLAUTRUKVLJ-LOUNYZONSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 546.62, ALogP 4.33, HBA 6, HBD 2, PSA 111.52, QED 0.3
Compound (SMILES): CCO[C@H](Cc1ccc(OCC#CCOc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O
InChIKey: UGFPTNGFIHAJIG-DNQXCXABSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 470.52, ALogP 3.21, HBA 6, HBD 2, PSA 111.52, QED 0.41
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(\C)C#Cc2ccc(C#C/C(C)=C/COc3ccc(C[C@@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: YOMDLKBBWMZRJD-DTVWLFMKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 650.77, ALogP 6.5, HBA 6, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(/C)C#Cc2ccc(-c3ccc(C#C/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: UXLDJCPBPWANCD-MARCRERQSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 726.87, ALogP 8.17, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(\C)C#Cc2ccc3c(c2)C(=O)c2cc(C#C/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)O)cc4)ccc2-3)cc1)C(=O)O
InChIKey: UTPUMVWOJOGZEJ-LJDMYVOOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 752.86, ALogP 7.72, HBA 7, HBD 2, PSA 128.59, QED 0.1
Compound (SMILES): CCO[C@H](Cc1ccc(OCC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: ATOJSKIVMIIENM-CLOLKSBNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.42, ALogP 4.2, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCO[C@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccc(/C(C)=C/COc4ccc(C[C@@H](OCC)C(=O)O)cc4)cc3)cc2)cc1)C(=O)O
InChIKey: WBNNGLSTECFJOB-LDHUANSBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 678.82, ALogP 8.38, HBA 6, HBD 2, PSA 111.52, QED 0.1
Compound (SMILES): O=C(c1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: FUGOXCDTEZQMSW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 520.65, ALogP 6.53, HBA 6, HBD 2, PSA 64.01, QED 0.25
Compound (SMILES): C[C@H](CN1CCCC1)Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H](C)[C@@H]2c2ccc(O)cc2)cc1
InChIKey: VIXRRDVRFZSPNR-GEXBOQGPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.59, ALogP 5.98, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: QAMMMHPYPGIPLO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 308.43, ALogP 4.24, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CN(C3CCCCC3)C2)CC1
InChIKey: AKSYORBMAMSWCJ-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 656.29, ALogP 4.16, HBA 6, HBD 1, PSA 93.27, QED 0.39
Compound (SMILES): Fc1ccc2[nH]cc(CC3CN4CCC3CC4)c2c1
InChIKey: ARDBCTUWVKDCPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 258.34, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CN1CCC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: FUBOZXNTGAUCJQ-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 616.23, ALogP 3.23, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CCN1CCC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1
InChIKey: ZWCDQIOYZKGLHO-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 630.25, ALogP 3.62, HBA 6, HBD 1, PSA 93.27, QED 0.41
Compound (SMILES): CC(C)CCN1CC(C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)C1
InChIKey: PLOZBJBFXZHZFF-GDLZYMKVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro inhibitory concentration required against melanocortin 4 receptor using [125I]NDP-MSH as radioligand
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 644.28, ALogP 3.87, HBA 6, HBD 1, PSA 93.27, QED 0.36
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1cccc(Cl)c1
InChIKey: MJPHWVJHMTWHPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 500.21, ALogP 8.48, HBA 3, HBD 0, PSA 45.91, QED 0.28
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: GIIWSQTYQVSGNO-BYVXHMHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 472.63, ALogP 3.15, HBA 4, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): COc1ccc(CN2CCN(CC(=O)N3CCC[C@@H]4C5C=C(C)C[C@]43c3ccc(=O)[nH]c3C5)CC2)cc1
InChIKey: IQEFKXBAAWWHSB-QAVQYBKESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 5747 nM (pChEMBL 5.239999771118164)
Descriptors: MW 502.66, ALogP 3.16, HBA 5, HBD 1, PSA 68.88, QED 0.64
Compound (SMILES): COc1cccc(N2CN(Cc3c(F)cccc3F)C(=O)N(C[C@H](N)c3ccccc3)C2=O)c1
InChIKey: AQRXSPRQFWKMBM-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory constant against cloned human Gonadotropin-releasing hormone receptor stably expressed in HEK293 cells was determined
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.49, ALogP 4.5, HBA 4, HBD 1, PSA 79.11, QED 0.56
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCc1ccccc1
InChIKey: LADNAEWLSHXITL-OWDANKPHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 6190 nM (pChEMBL 5.210000038146973)
Descriptors: MW 445.61, ALogP 3.9, HBA 3, HBD 1, PSA 56.41, QED 0.69
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RZUATXWQPSNUIZ-ZXUHELQASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 517.63, ALogP 3.06, HBA 6, HBD 1, PSA 102.79, QED 0.37
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN1CCN(CC[N+]2(C(=O)CN)CCC[C@@H]3C4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1
InChIKey: LJLLQFBLLBGTOU-WZPOBUQVSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 708.97, ALogP 3.24, HBA 7, HBD 3, PSA 118.53, QED 0.3
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCc1ccccc1
InChIKey: FTYRQZBZISFULX-WUYOWBIRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase from rat cortex homogenate by ellman method was determined
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 431.58, ALogP 3.51, HBA 3, HBD 1, PSA 56.41, QED 0.74
Compound (SMILES): Nc1nc(C#CCOc2ccc(F)c(Cl)c2)cn2nc(-c3ccco3)nc12
InChIKey: FXUCHISRXZKSAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 383.77, ALogP 3.19, HBA 7, HBD 1, PSA 91.47, QED 0.55
Compound (SMILES): Cn1nc(OCC#Cc2cn3nc(-c4ccco4)nc3c(N)n2)cc1C(F)(F)F
InChIKey: GWPPGBNJEPCADW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.32, ALogP 2.15, HBA 9, HBD 1, PSA 109.29, QED 0.52
Compound (SMILES): N[C@H]1CCCC[C@@H]1NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PLKIPDPPNXAIHY-UYEZAFAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 629.25, ALogP 3.79, HBA 6, HBD 4, PSA 102.73, QED 0.29
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCOCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LXDSBPGNRFLTQQ-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 602.18, ALogP 3.26, HBA 6, HBD 2, PSA 77.15, QED 0.41
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5[nH]ccc45)CC3)cc2N1
InChIKey: YUGGSPPVYUNNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Mean negative logarithim of binding affinity was measured for the human 5-hydroxytryptamine 1A receptor; n>/=3
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.47, ALogP 3.42, HBA 5, HBD 2, PSA 75.82, QED 0.65
Compound (SMILES): CN1CCN(Cc2ccccc2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@H]3Cc4ccccc4CN3)CC2)CC1
InChIKey: LZPOTBPVUFSMFO-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 615.22, ALogP 3.18, HBA 6, HBD 2, PSA 71.16, QED 0.41
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CN2CCCNCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: JJAKXQWLCFCBQT-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]NDP-MSH
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 615.22, ALogP 3.23, HBA 6, HBD 3, PSA 79.95, QED 0.36
Compound (SMILES): N=c1c2nc[nH]c2nc2n1CC/C2=C\c1ccccc1Br
InChIKey: HKCDJIYCIXFFSO-DNKAYRMDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity measured for human C-C chemokine receptor type 3 expressed on human K562 cell membrane
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 342.2, ALogP 2.95, HBA 4, HBD 2, PSA 70.35, QED 0.71
Compound (SMILES): CN(C)c1ccc(C(O)(C#Cc2cn3nc(-c4ccco4)nc3c(N)n2)C(F)(F)F)cc1
InChIKey: YCKOOJDAQVTUDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards Adenosine A2A receptor of rat brain tissues using [3H]ZM-241385 as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.4, ALogP 2.83, HBA 8, HBD 2, PSA 105.71, QED 0.47
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)C5CC[C@]43C)C12
InChIKey: ZFMJBCDUMLVZJM-WFTXBCGFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against cytosolic human carbonic anhydrase I
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 600.89, ALogP 5.45, HBA 6, HBD 2, PSA 138.78, QED 0.39
Compound (SMILES): CC[C@H]1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C1
InChIKey: MYPYUWTXZVADBB-LVRGLSNDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of bindign to recombinant human estrogen receptor alpha
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 477.63, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CNCCN2C(=O)OC(C)(C)C)CC1
InChIKey: AUJXVLHOWUBHBM-IZLXSDGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 643.84, ALogP 4.17, HBA 6, HBD 3, PSA 120.08, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccsc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: IILDGMMYAPPHGT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity against Prostaglandin E receptor was determined in human
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.99, ALogP 5.96, HBA 4, HBD 1, PSA 69.39, QED 0.39
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CC2CCC1N2CCOc1cccc2c1OCCO2
InChIKey: DJNWXEYVXXAHII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity for serotonin transporter 
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.49, ALogP 4.64, HBA 4, HBD 1, PSA 46.72, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2C[C@H]3CC[C@@H]2NC3)CC1
InChIKey: KHTORJRLHSSEND-NNTQFHGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition concentration (binding affinity) against human melanocortin receptor 4 by displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.78, ALogP 4.34, HBA 4, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCOCCCc1ccc(O)c(C(N)=O)c1
InChIKey: ZHDIDVWUVUIREV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 578.54, ALogP 3.53, HBA 8, HBD 2, PSA 155.42, QED 0.27
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNC(=O)c3ccncc3)CCCCC2)CC1
InChIKey: OBXMYTZOSZQXDQ-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 589.57, ALogP 3.04, HBA 6, HBD 3, PSA 120.66, QED 0.39
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCCOCCCc1ccc(O)c(C(N)=O)c1
InChIKey: KUOQAMSPZBSJES-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 534.49, ALogP 3.51, HBA 7, HBD 2, PSA 146.19, QED 0.35
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3nccs3)CCCCC2)CC1
InChIKey: YCTKHPOLBBLXSW-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed in HEK293 cells 
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 581.61, ALogP 3.46, HBA 7, HBD 3, PSA 103.59, QED 0.38
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1OCC#CCCc1ccc(O)c(C(N)=O)c1
InChIKey: ZBCPBUGUAUEIRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell Lysate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.46, ALogP 3.5, HBA 6, HBD 2, PSA 136.96, QED 0.45
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CCNC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-SRZPCRBBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-URFYWOEGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: JPRKCJZGKZFHOW-PZNJHLMMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 609.17, ALogP 6.23, HBA 6, HBD 2, PSA 83.03, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1
InChIKey: ORPYCWJPNJKZIA-ZQTUWSNISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-MSH of human MC1R expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 635.29, ALogP 6.12, HBA 4, HBD 3, PSA 104.53, QED 0.32
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@@H]3CNCC[C@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: RBKDACLJKAMLFN-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]-NDP- alpha-MSH binding to human melanocortin 4 receptor expressed in CHO cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): COc1ccc(N2N=C(Sc3ccc(Cl)cc3)CC(CC[C@@H](C)NC(=O)[C@H]3CCNC[C@@H]3c3ccc(F)cc3)C2=O)cc1
InChIKey: HQLXQTOXHLBXLG-XUHOWKTBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration at human melanocortin 4 receptor in cAMP release assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 623.19, ALogP 6.62, HBA 6, HBD 2, PSA 83.03, QED 0.28
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OCC1NCCc1ccc(F)cc1
InChIKey: DTTQTDUZOHHUFF-STEQJIOHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.51, ALogP 4.31, HBA 3, HBD 2, PSA 41.49, QED 0.62
Compound (SMILES): c1ccc(Oc2nc(NC3CC4CCC3C4)c3nc[nH]c3n2)cc1
InChIKey: PNRSPEFTETXGNF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 321.38, ALogP 3.75, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): c1ccc(Nc2nc(NC3CC4CCC3C4)c3nc[nH]c3n2)cc1
InChIKey: SLLSODGWHDUMRG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 320.4, ALogP 3.7, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): OC1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc(F)cc1
InChIKey: FLDLQCILZSMNPF-LIDAZEJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 391.49, ALogP 4.27, HBA 3, HBD 2, PSA 41.49, QED 0.66
Compound (SMILES): OC1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-BGTNVORWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)CC1NCc1ccccc1
InChIKey: KVFPFYVUWUNGRU-XQFMJXHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
InChIKey: YAZAWKGEFRFMGR-ONEXVHNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): COc1ccc(CNC2C[C@@H](C(c3ccccc3)c3ccccc3)OC[C@H]2O)cc1
InChIKey: RUVPTFYWDPFBOR-ZQWZXOJDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)cc(OC)c1
InChIKey: MYJXITMYZFOWIL-ITNFAHLUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 433.55, ALogP 4.14, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc(C)cc1[N+](=O)[O-]
InChIKey: NXQVAVZAULOMGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 302.36, ALogP 3.41, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIKey: DGOLMTSTXLHVKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 83.43 nM (pChEMBL 7.079999923706055)
Descriptors: MW 288.33, ALogP 3.11, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1
InChIKey: BUYWLMDHKBMZQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc3c2COC=CO3)CC1
InChIKey: OLUSTZZUPLOXMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 440.54, ALogP 1.8, HBA 6, HBD 0, PSA 65.56, QED 0.63
Compound (SMILES): NC(=O)[C@@H]1CSC([C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1
InChIKey: BVYKBUHRHISHAP-PEYPPHMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.65, ALogP 0.5, HBA 7, HBD 5, PSA 150.78, QED 0.33
Compound (SMILES): NC(=O)[C@@H]1CSC([C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1
InChIKey: BVYKBUHRHISHAP-VKQCNIHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 511.65, ALogP 0.5, HBA 7, HBD 5, PSA 150.78, QED 0.33
Compound (SMILES): NC(=O)[C@@H]1CSC([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1
InChIKey: YSNGOYFPEBKATM-MVJLQHTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 550.69, ALogP 0.98, HBA 7, HBD 6, PSA 166.57, QED 0.23
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc5[nH]ccc5c4)CC3)cccc2n1
InChIKey: JXHMDZXULHHUPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.22, HBA 4, HBD 1, PSA 44.39, QED 0.53
Compound (SMILES): C[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HXGMCPSJILOUIU-IHMJZKOGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of baculovirus expressed human trkA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.47, ALogP 4.5, HBA 5, HBD 2, PSA 68.42, QED 0.39
Compound (SMILES): C[C@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: HXGMCPSJILOUIU-LROUJFHJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of baculovirus expressed human trkA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.47, ALogP 4.5, HBA 5, HBD 2, PSA 68.42, QED 0.39
Compound (SMILES): CO[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NMMGUHANGUWNBN-VHEIIQRDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of baculovirus expressed human trkA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.5, ALogP 4.13, HBA 6, HBD 2, PSA 77.65, QED 0.42
Compound (SMILES): C[C@]12O[C@H](C[C@@]1(O)C(N)=O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: BIJVEGOYPDBWSR-CXAHNHKCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of baculovirus expressed human trkA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.47, ALogP 2.97, HBA 6, HBD 3, PSA 111.51, QED 0.36
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccccc2Cl)c1
InChIKey: ZMECDMSMWDPDRO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.94, ALogP 5.24, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)/C=C\[C@H](CCCN=C(N)N)NC1=O
InChIKey: QXRJXEXMBUYASJ-SLZVWDLOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 712.86, ALogP 0.4, HBA 7, HBD 10, PSA 262.93, QED 0.05
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccc(Cl)cc2Cl)c1
InChIKey: ZEVSLEQLJVFJSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.39, ALogP 5.89, HBA 4, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccc(Cl)c(Cl)c2)c1
InChIKey: KBWNKCKFDGRQQH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.39, ALogP 5.89, HBA 4, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C/C=C/[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: IJCZPEALCMEGQR-ALIXNWDQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 712.86, ALogP 0.76, HBA 7, HBD 11, PSA 260.43, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JBHBNSDPTJEGGW-ZVVXMFRTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of [125I]SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 715.86, ALogP -0.81, HBA 8, HBD 11, PSA 274.96, QED 0.06
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccc(Cl)cc2)c1
InChIKey: CCNWMQDEKJAVQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.94, ALogP 5.24, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c(O)ccc5c4[C@@]24CCN(C)[C@H](C5)[C@]4(O)C3)CC2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3C
InChIKey: UYHRAQBDMFVGNM-FJWUJMSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]diprenorphine binding to rat Opioid receptor mu 1 expressed in C6 cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 687.84, ALogP 4.16, HBA 9, HBD 5, PSA 121.79, QED 0.2
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: YHFFIZVSOADVRF-JEYPMZLKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 462.61, ALogP 5.94, HBA 2, HBD 3, PSA 60.16, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc(COc2ccc(F)cc2)c1
InChIKey: GVDSYZISJVXWIK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration against human C-C chemokine receptor type 4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 359.49, ALogP 4.72, HBA 4, HBD 1, PSA 37.39, QED 0.63
Compound (SMILES): O=C(Nc1ccc2ncsc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: GUTLQOKVJCDGEX-AWRGLXIESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 480.65, ALogP 6.07, HBA 4, HBD 2, PSA 57.26, QED 0.45
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: MLPROCBAZKTJHS-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.6, ALogP 5.34, HBA 3, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5c(n4Cc4ccccc4)[C@@H]4Oc6c(O)ccc7c6[C@@]46CCN(CC4CC4)[C@H](C7)[C@]6(O)C5)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YFEFMSMEIWBCRN-CLLGMEHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]diprenorphine binding to rat Opioid receptor mu 1 expressed in C6 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 751.92, ALogP 5.35, HBA 9, HBD 4, PSA 110.79, QED 0.21
Compound (SMILES): O=C(Nc1ccc2[nH]nc(Cl)c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: RDKJBOCQZSAPSZ-MZLICYQSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 498.05, ALogP 5.99, HBA 3, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)CCN2)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: GIEDRDQDSGAHQW-JEYPMZLKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 464.63, ALogP 5.43, HBA 3, HBD 3, PSA 56.4, QED 0.53
Compound (SMILES): COC(=O)C1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(-c4cc(F)cc(F)c4)cc1)CN23
InChIKey: PTFCHFCOVWPZNY-UNVBVKJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.45, ALogP 4.67, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: FVPHCTLIAMZSPI-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 458.02, ALogP 6.11, HBA 2, HBD 2, PSA 44.37, QED 0.55
Compound (SMILES): COC(=O)C1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(-c4ccc(F)c(F)c4)cc1)CN23
InChIKey: ZWSYVYDIGZMJAY-HKQQOHEJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.45, ALogP 4.67, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Cc1cc(C)n2ncc(C3CCN(C[C@H]4CN([C@H](CC5CCC5)C(=O)O)C[C@@H]4c4cccc(F)c4)CC3)c2n1
InChIKey: DGTIAKQTRLSQQA-RFYMFKDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 533.69, ALogP 5.02, HBA 6, HBD 1, PSA 73.97, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(CNc2nccc(C)c2NC(=O)CC(F)(F)F)cc1
InChIKey: PSFPVZKHQHEISC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibitory constant against human Bradykinin receptor B1 expressed in chinese hamster ovary cells
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.45, ALogP 5.35, HBA 5, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ccccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: PEOZESLDPFYTRU-WYMJOSIYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 504.65, ALogP 5.01, HBA 5, HBD 1, PSA 61.08, QED 0.47