lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNC(=O)CNC(=O)C(CSCSCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCN(C)C)NC(=O)OCc1ccccc1
InChIKey: SPHNTZKYMKGXER-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibitory activity against recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 805.04, ALogP 1.37, HBA 12, HBD 6, PSA 199.54, QED 0.06
Compound (SMILES): CN(C)CCCNC(=O)CNC(=O)C(CSCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NCCCN(C)C)NC(=O)OCc1ccccc1
InChIKey: AMKBUAZRSHIJJV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Compound was tested for inhibitory activity against recombinant Trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 758.94, ALogP 0.68, HBA 11, HBD 6, PSA 199.54, QED 0.08
Compound (SMILES): Cc1cc2c(cc1C)N(C)CC(C1=NCCN1)O2
InChIKey: JSZHYRZFCNMKHX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 245.33, ALogP 1.5, HBA 4, HBD 1, PSA 36.86, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(NCc4ccccc4)C3)cc2)cc1
InChIKey: ZYWQCDFNGKDOSB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 508.64, ALogP 4.44, HBA 5, HBD 3, PSA 104.73, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1CN(C(=N)S)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: VUVAXWZQOZIXEJ-LSDHHAIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.49, ALogP 3.07, HBA 5, HBD 2, PSA 71.85, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1CN(C(N)=O)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: IIBXETZKBWPFME-LSDHHAIUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 362.43, ALogP 2.28, HBA 5, HBD 1, PSA 91.09, QED 0.81
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HELJBCMRZADMRA-AMLGIXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse brain membranes using the radioligand [3H]naltrindole
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 440.54, ALogP 4.09, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): O=C(O)CCCC(=O)NCCCC[C@H](C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCC(=O)O)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1)N(Cc1ccc(OCc2ccccc2)cc1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KZFSMGHQTJGNKN-KEHSNIBCSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1469.92
Compound (SMILES): CN(C(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1
InChIKey: VWMLIPRIVKIQAE-LSDHHAIUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]- glycine binding to NMDA receptor from rat cortical membranes.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.26, ALogP 4.15, HBA 3, HBD 3, PSA 81.67, QED 0.73
Compound (SMILES): CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: IUHMIOAKWHUFKU-YINIXLNUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 531.61, ALogP 5.4, HBA 6, HBD 2, PSA 115.18, QED 0.36
Compound (SMILES): Cc1[nH]c2c(c1C)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: YKAILWUVFPIRIV-HLIMROSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse brain membranes using the radioligand [3H]naltrindole
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 392.5, ALogP 3.04, HBA 4, HBD 3, PSA 68.72, QED 0.73
Compound (SMILES): Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)C3Cc4ccc(O)c5c4C1(CCN3CC1CC1)[C@H]2O5
InChIKey: PTRLFMOZDQWPIS-FKKYHJNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse brain membranes using the radioligand [3H]naltrindole
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 468.6, ALogP 4.32, HBA 4, HBD 3, PSA 68.72, QED 0.53
Compound (SMILES): O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCC1
InChIKey: UEVQEKTWOVYWOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.45, ALogP 4.09, HBA 6, HBD 1, PSA 89.49, QED 0.53
Compound (SMILES): O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCCC1
InChIKey: FYVRWMAVMDCLPI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.5, ALogP 4.87, HBA 6, HBD 1, PSA 89.49, QED 0.48
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4sccc4c3=O)C[C@@H]21
InChIKey: YMBUQNAAUFTUND-SUMWQHHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C(C)C)c(OC)sc4c3=O)C[C@@H]21
InChIKey: KHIULIFNYWCVQZ-MAUKXSAKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 469.61, ALogP 3.55, HBA 7, HBD 1, PSA 76.56, QED 0.6
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(OC)sc4c3=O)C[C@@H]21
InChIKey: LKCYRIGBAXUBGO-WMLDXEAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.55, ALogP 2.74, HBA 7, HBD 1, PSA 76.56, QED 0.66
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(-c2ccccc2)c1
InChIKey: TZBFPEXLKMGYEZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 502.02, ALogP 6.03, HBA 6, HBD 2, PSA 101.3, QED 0.34
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(Cl)c1
InChIKey: OWQMCIHPQRAVTL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 460.36, ALogP 5.02, HBA 6, HBD 2, PSA 101.3, QED 0.56
Compound (SMILES): CN1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
InChIKey: GDSGJOIKTYTOQG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 276.25, ALogP 0.94, HBA 7, HBD 2, PSA 112.62, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)NCN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2
InChIKey: CTAPRHUYCGFSKX-LAUBAEHRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 62.22 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.56, ALogP 3.56, HBA 6, HBD 1, PSA 46.2, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(Nc4ccccc4)C3)cc2)cc1
InChIKey: LJNWPYWHBAYDNO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.61, ALogP 4.76, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1CN(C=O)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: GJNGWOXXNOTIEU-JKSUJKDBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.41, ALogP 2.36, HBA 5, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): CCCCCCCCC[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: LBNTZOSDPQSCQC-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 404.55, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): COC(=O)N1C[C@@H](C(=O)c2ccccc2)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: PRKHRIWJSQKGKV-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.51, ALogP 4.68, HBA 5, HBD 0, PSA 65.07, QED 0.63
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(C(F)(F)F)cc21
InChIKey: GQYXXZQBDSGBQZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.27, ALogP 1.9, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(CO)cc21
InChIKey: NHUFNBSQNJEASQ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 247.3, ALogP 0.38, HBA 5, HBD 2, PSA 57.09, QED 0.79
Compound (SMILES): CN1CC(C2=NCCN2)Oc2cc3ccccc3cc21
InChIKey: YCNXXPWURBUYPO-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 267.33, ALogP 2.04, HBA 4, HBD 1, PSA 36.86, QED 0.86
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nnn[nH]3)c2)nc1OCCO
InChIKey: TUYWTLTWNJOZNY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of radioligand from ETB receptor in human placenta cell membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 605.64, ALogP 3.21, HBA 13, HBD 3, PSA 200.11, QED 0.19
Compound (SMILES): COCCOC(=O)N(Cc1ccccc1)C1CCCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)C1
InChIKey: YHTDLXCRQOJRHH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 610.73, ALogP 4.94, HBA 7, HBD 2, PSA 131.47, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: RANNMNVOFBNEQA-ZWKOTPCHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to inhibit the catalytic activity of human Phosphodiesterase 4B (PDE IVB)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.52, ALogP 4.14, HBA 6, HBD 0, PSA 74.3, QED 0.67
Compound (SMILES): CCCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl
InChIKey: JPXHDJHUEXAQRF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rA)-oligo (dT)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 346.24, ALogP 4.35, HBA 5, HBD 0, PSA 55.32, QED 0.83
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CBQDRESFZVYMJZ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 10303.86 nM (pChEMBL 4.989999771118164)
Descriptors: MW 392.41, ALogP 0.87, HBA 9, HBD 3, PSA 113.52, QED 0.43
Compound (SMILES): CC(N)C(O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Agonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) aorta
Measurement: EC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): CCN1Cc2ccc(NC(=O)C(F)(F)F)cc2-c2ccccc21
InChIKey: BSYZLLRPXDYMFO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.31, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): C[C@H]1CN(C2CCCC(O)C2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: IPNCIYMPOMYQMQ-MTYUVTTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.45, ALogP 3.3, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): COC(=O)[C@H](CCCCN)N(Cc1cccc(OCc2ccccc2)c1)Cc1cccc(OCc2ccccc2)c1
InChIKey: OSGDQNFBVUNFDC-UMSFTDKQSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 6.52, HBA 6, HBD 1, PSA 74.02, QED 0.13
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2c(Cl)cccc2Cl)C1
InChIKey: XYCDYOGCZKBXGO-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 2 expressed in RGT cells.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 333.17, ALogP 1.43, HBA 4, HBD 3, PSA 103.86, QED 0.77
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(Cl)c(Cl)c2)C1
InChIKey: ZLGFFRIXNTZQBM-ZWNOBZJWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonist activity at recombinant Metabotropic glutamate receptor 5 expressed in RGT cells.
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 333.17, ALogP 1.43, HBA 4, HBD 3, PSA 103.86, QED 0.77
Compound (SMILES): COC(=O)c1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
InChIKey: RXINGPJCQZSBIJ-XJKSGUPXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 455.54, ALogP 2.21, HBA 8, HBD 1, PSA 93.63, QED 0.59
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2N2CCNCC12
InChIKey: WHNTZSWHUFUFKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N2CCNC[C@@H]12
InChIKey: PHGWDAICBXUJDU-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 272.13, ALogP 1.72, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4c(F)cccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AFCSRSLSUATDRN-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.86, ALogP 1.52, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc[nH]cc-4n3)ccc21
InChIKey: HDFSZUPJASNKSI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.38, ALogP 4.7, HBA 3, HBD 1, PSA 46.5, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc(C)c(-c4ccccc4)[nH]3)ccc21
InChIKey: RNEASTBHQHQRDF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.45, ALogP 6.18, HBA 2, HBD 1, PSA 33.61, QED 0.41
Compound (SMILES): O=C(O)C[C@@H](C(=O)O)N(C/C=C/c1cccc(Oc2ccccc2)c1)C/C=C/c1cccc(Oc2ccccc2)c1
InChIKey: MSXUEYORHIUGHU-YLPNLISGSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 549.62, ALogP 7.23, HBA 5, HBD 2, PSA 96.3, QED 0.17
Compound (SMILES): C[C@H]1CN(C2CCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: NTDJVWSTOQSGAW-KBXCAEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 273.42, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@H]1CN(C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XGBBSWHUIPWRCP-HNAYVOBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 287.45, ALogP 4.32, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: AOWXOHHSFCOOOB-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 6194.41 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(OC(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MMDRCAWXEQUPEZ-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 24774.22 nM (pChEMBL 4.610000133514404)
Descriptors: MW 458.42, ALogP 1.63, HBA 10, HBD 3, PSA 122.75, QED 0.37
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)N(C)C)c1
InChIKey: WFDBGHXNTZAHTC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET-1 from Endothelin A receptor
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 497, ALogP 4.07, HBA 7, HBD 2, PSA 121.61, QED 0.53
Compound (SMILES): C[C@H](Nc1ccc(C(=O)O)cc1)C(=O)O
InChIKey: RZAPRBYXMPEHOJ-LURJTMIESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: In vitro antagonist activity at recombinant human Metabotropic glutamate receptor 1 expressed in RGT cells.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 209.2, ALogP 1.27, HBA 3, HBD 3, PSA 86.63, QED 0.69
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CNCc3ccccc3)ccc21
InChIKey: DIUQBHDOBGHDBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 357.46, ALogP 4.54, HBA 3, HBD 2, PSA 46.06, QED 0.53
Compound (SMILES): COC(=O)[C@H](CC(=O)O)N(/C=C/Cc1cccc(Oc2ccccc2)c1)Cc1cccc(Oc2ccccc2)c1
InChIKey: WUOIZZSMIUIAQH-NHVJZSFJSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 537.61, ALogP 6.85, HBA 6, HBD 1, PSA 85.3, QED 0.19
Compound (SMILES): O=C(O)CN1C[C@@H](c2cccs2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: KZVWEOXAPZXAFB-BQFCYCMXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 448.57, ALogP 2.49, HBA 6, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHXFQZSRCZLJQI-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 21086.28 nM (pChEMBL 4.679999828338623)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CSC[C@H]1c1ccccc1
InChIKey: HGENZIJEOCHEPV-UFYCRDLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 442.54, ALogP 2.43, HBA 5, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SOBIQASFWVQIRM-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 7294.58 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.31, ALogP 2.04, HBA 9, HBD 3, PSA 113.52, QED 0.41
Compound (SMILES): O=C(O)CN1C[C@H](c2ccccc2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: RYEAECHOAWRETF-SLFFLAALSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 442.54, ALogP 2.43, HBA 5, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc(C)c(-c4ccccn4)[nH]3)ccc21
InChIKey: CHEAQHKAGNKJME-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 352.44, ALogP 5.57, HBA 3, HBD 1, PSA 46.5, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: VDDUJINYXKGZLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 6558.7 nM (pChEMBL 5.179999828338623)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): O=C(O)CCC(S)C(=O)O
InChIKey: HWPIVZNZHAFMNA-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-acetyl-L-aspartyl-[3H]L-glutamate binding to glutamate carboxypeptidase II (GCP II)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 164.18, ALogP 0.23, HBA 3, HBD 3, PSA 74.6, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DENVWHYRDWTMQL-WVSUBDOOSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 23280.91 nM (pChEMBL 4.630000114440918)
Descriptors: MW 430.53, ALogP 2.03, HBA 9, HBD 3, PSA 113.52, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CSC[C@@H]1c1ccccc1
InChIKey: HGENZIJEOCHEPV-SLFFLAALSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 442.54, ALogP 2.43, HBA 5, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4ccc[nH]c-4n3)ccc21
InChIKey: CBYSVGYZRUNVGS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.38, ALogP 4.7, HBA 3, HBD 1, PSA 46.5, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1
InChIKey: JARNORYOPMINDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]spiperone
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 485.63, ALogP 4.9, HBA 5, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1
InChIKey: HFPUZJYAPWLJOL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 428.58, ALogP 5.06, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): O=C(O)CC[C@@H](C(=O)O)N(C/C=C/c1cccc(Oc2cccc(C(F)(F)F)c2)c1)C/C=C/c1cccc(Oc2cccc(C(F)(F)F)c2)c1
InChIKey: USZGCUIQLDEQKO-PGWDPKHOSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Compound was evaluated for inhibition of [125I]-EPO binding to Erythropoietin receptor (EBP)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 699.64, ALogP 9.66, HBA 5, HBD 2, PSA 96.3, QED 0.12
Compound (SMILES): FC(F)(F)c1cc2c(cc1Cl)N1CCNC[C@@H]1CN2
InChIKey: CZHWKMIRTKUCSN-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 291.7, ALogP 2.56, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): Clc1cc2c(cc1Cl)N1CCNC[C@H]1CN2
InChIKey: DYCDNKQNLQYZCD-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 258.15, ALogP 2.2, HBA 3, HBD 2, PSA 27.3, QED 0.75
Compound (SMILES): O=C1Nc2cc(F)c(F)cc2N2CCNCC12
InChIKey: OUPPHZQRSSYATF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 239.22, ALogP 0.7, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CC1C/C=C\CCCCCCCCCOC(=O)N1CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: LPCGWMPRBJOGPB-ZMDRSFAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 572.74, ALogP 5.35, HBA 7, HBD 2, PSA 106.56, QED 0.42
Compound (SMILES): CC1C/C=C/CCCCCCCCOC(=O)N(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C1
InChIKey: RDLIORFDKYRMIZ-XJQPOIMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.74, ALogP 5.21, HBA 7, HBD 2, PSA 106.56, QED 0.43
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: UUVXUEMJNCILPM-FGRULSHXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 608.78, ALogP 6.15, HBA 7, HBD 2, PSA 106.56, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)Cc3ccncc3)ccc21
InChIKey: HVAZAKMBBOFOHT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 329.4, ALogP 4.39, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): COc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: IVXWVHHHBJNBQU-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.45, ALogP 0.74, HBA 10, HBD 3, PSA 122.75, QED 0.4
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(SCc4ccc(Br)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MGCMVGTZTCDFSS-LSCFUAHRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 14288.94 nM (pChEMBL 4.840000152587891)
Descriptors: MW 453.32, ALogP 1.49, HBA 9, HBD 3, PSA 113.52, QED 0.39
Compound (SMILES): Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: MBYQFUKERMUKDQ-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 388.45, ALogP 1.04, HBA 9, HBD 3, PSA 113.52, QED 0.44
Compound (SMILES): N[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-CRCLSJGQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2ccc(OC)cc2C1O3
InChIKey: JHBJXFJNSKBBLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 9017.8 nM (pChEMBL 5.039999961853027)
Descriptors: MW 392.46, ALogP 4.11, HBA 5, HBD 1, PSA 63.79, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: ZGWVRJWWDJNRNP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 12903.4 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.48, ALogP 4.12, HBA 6, HBD 1, PSA 73.02, QED 0.64
Compound (SMILES): N#Cc1cc(-c2ccncc2)cnc1O
InChIKey: SEQOYYYZFNJQSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human p110alpha PI3K fragment by AlphaScreen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.2, ALogP 1.72, HBA 4, HBD 1, PSA 69.8, QED 0.76
Compound (SMILES): COc1cccc2c1CCC(N(C)CCCCNC(=O)c1ccc(-c3ccccc3)cc1)C2
InChIKey: FOYUWODSNRINIS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.6, ALogP 5.36, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(O)cccc2C1
InChIKey: RISZOHTXHUANFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 456.63, ALogP 5.84, HBA 3, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccccc2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: RYEAECHOAWRETF-UFYCRDLUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 442.54, ALogP 2.43, HBA 5, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccsc2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: QOMSTJUDHMNZIH-BZSNNMDCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 448.57, ALogP 2.49, HBA 6, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@@H]12
InChIKey: LSFRIVKFHJGLDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)c(Cl)cc2N2CCNC[C@H]12
InChIKey: LSFRIVKFHJGLDR-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity using [3H]mesulergine as radioligand with receptor membranes isolated from a CHO-k cell line expressing the human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.69, ALogP 2.09, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(F)(F)F)ccc21
InChIKey: ASFXOPCVODXQIM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.29, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CC(C)Cn1c2ccccc2c2cc(NC(=O)CCN3CCCC3)ccc21
InChIKey: TWGPOUODHSYXBJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 using 125[I]-PYY as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 363.51, ALogP 4.87, HBA 3, HBD 1, PSA 37.27, QED 0.68
Compound (SMILES): C[C@@H]1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)O)C1
InChIKey: KXNPVXPOPUZYGB-XYVMCAHJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.65, ALogP 0.91, HBA 6, HBD 6, PSA 177.71, QED 0.16
Compound (SMILES): C=CCCCCCCCCN(CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(=O)OC(CC=C)c1ccccc1
InChIKey: LXCWTVCQRDGFAE-AAMROSHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 648.84, ALogP 7.12, HBA 7, HBD 2, PSA 106.56, QED 0.12
Compound (SMILES): C=CCCCCCCCCN(CC(O)C(Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(=O)OCCC=C
InChIKey: NPUZVFNRPRNNSK-BIAIOAHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 572.74, ALogP 5.38, HBA 7, HBD 2, PSA 106.56, QED 0.17
Compound (SMILES): C[C@H](NC(=O)CC(CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NBRLADMQSZWKGO-XAYSJMGHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 546.42, ALogP 6.2, HBA 3, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: ZFQPOANUZSLNNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 5616.8 nM (pChEMBL 5.25)
Descriptors: MW 378.43, ALogP 3.8, HBA 5, HBD 1, PSA 63.79, QED 0.7
Compound (SMILES): CCCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OC)ccc2C1O3
InChIKey: PPAUYLKOXHOIRK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 1961.9 nM (pChEMBL 5.710000038146973)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): C[C@H](NC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NBRLADMQSZWKGO-XUEUYAKLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 546.42, ALogP 6.2, HBA 3, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: KKXZNPZWFWSTFC-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of Opioid receptor mu 1 by the displacement of mu-selective [3H]DAGO from brain membrane preparations.
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 740.82, ALogP -2.3, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): NCC[C@@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OTBYLNCJHFPRTL-RQJHMYQMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 151.21, ALogP 0.86, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): NC[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: LMFNLINKCDGRTE-NTSWFWBYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Affinity against rat Histamine H3 receptor using [3H]N-alpha-methyl histamine
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 137.19, ALogP 0.47, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@H](N(C)C(=O)N4CCOCC4)CC3)cc2)cc1
InChIKey: LYAHBKLKJSTSGZ-TZBSWOFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 545.66, ALogP 3.04, HBA 6, HBD 2, PSA 125.48, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]3CC[C@@H](N(C)C(=O)N4CCOCC4)CC3)cc2)cc1
InChIKey: LYAHBKLKJSTSGZ-OTNCWRBYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory concentration against Matrix metalloprotease-13
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 545.66, ALogP 3.04, HBA 6, HBD 2, PSA 125.48, QED 0.52
Compound (SMILES): CC(NC(=O)CC(CC(=O)O)C(=O)O)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DGTMIMHRRNWLRG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 452.33, ALogP 4.39, HBA 3, HBD 3, PSA 103.7, QED 0.5
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc3c(c12)CN1CCc2cc(OC)c(OC)cc2C1O3
InChIKey: WENKIEOMTSYROD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 8221.3 nM (pChEMBL 5.079999923706055)
Descriptors: MW 408.45, ALogP 3.81, HBA 6, HBD 1, PSA 73.02, QED 0.66
Compound (SMILES): O=C(O)CN1C[C@H](c2ccsc2)SC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: QOMSTJUDHMNZIH-OKZBNKHCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung Angiotensin I converting enzyme with 5 mM hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.57, ALogP 2.49, HBA 6, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: YRFHAYJJVGLEQC-SCFUHWHPSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Inhibition of Toxoplasma gondii adenosine kinase
Measurement: IC50 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 399.43, ALogP 0.6, HBA 10, HBD 3, PSA 137.31, QED 0.42
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: HTRZLSASZPOFDU-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.46, ALogP 0.52, HBA 11, HBD 3, PSA 139.82, QED 0.29
Compound (SMILES): O=C(NC(Cc1ccccc1)C(O)CN1CCCCCCCCCCCCC(c2ccccc2)OC1=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: GLFPRWXZXNFWRU-FAMQDRCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory potency against human immunodeficiency virus -1 (HIV-1 protease)
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 636.83, ALogP 6.93, HBA 7, HBD 2, PSA 106.56, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCC(N)/C(S)=N/c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)c1ccccc1)C(N)=O
InChIKey: ACZUPCJVIWXWMD-QLEOZAFXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors expressed in CHO cells using [3H]GR-100679 as radioligand
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1350.57
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(OCC)ccc2C1O3
InChIKey: BDIZCMDNZUBLMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 406.48, ALogP 4.5, HBA 5, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc3c(c12)CN1CCc2cc(C)ccc2C1O3
InChIKey: WZEWMBNWOJJFNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Evaluated for its binding affinity at human muscarinic receptor m1 by displacement of [3H]NMS binding using membranes in transfected chinese hamster ovarian cell
Measurement: IC50 = 3277.5 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.46, ALogP 4.41, HBA 4, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)C[C@H](CC(=O)O)C(=O)O)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: NBRLADMQSZWKGO-BSLALVQMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibitory activity against HepG2 Squalene Synthase (SQS)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.42, ALogP 6.2, HBA 3, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2OCC2CC2)C1
InChIKey: UUKCJRIPKQWEID-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.72, ALogP 6.92, HBA 3, HBD 1, PSA 41.57, QED 0.25
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2C(N)=O)C1
InChIKey: LKZYQJSJNFLIIO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.66, ALogP 5.23, HBA 3, HBD 2, PSA 75.43, QED 0.37