lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-KXBFYZLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-UZLBHIALSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): C[C@@H]([C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-JXFKEZNVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-KBXCAEBGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1
InChIKey: ONEIDYFRAIKBGR-KDOFPFPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 428.36, ALogP 3.3, HBA 4, HBD 0, PSA 53.09, QED 0.74
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-BEFAXECRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity to opioid receptor kappa 1 using [3H]U-69593 as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@@H]1CN(CCC(=O)c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: IQGJBVSSFDCTAJ-VGSWGCGISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.46, ALogP 4.26, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@H](CO)OCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: ZAYQPAHALAMQRS-IDPPAEMMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.35, ALogP 1.49, HBA 12, HBD 3, PSA 164.07, QED 0.46
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12.CO
InChIKey: NROBMRABQFGRAL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.47
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO[P@]3(=O)OCc4cccc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: UFZMRGCCVPDARB-CKVARHJQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]1O)OC2
InChIKey: DBYXXPDVBXGZQA-NTOHGGQQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.31, ALogP 1.37, HBA 9, HBD 2, PSA 129.08, QED 0.7
Compound (SMILES): O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO[P@]3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)CC1/C=C/Br
InChIKey: QNJYJMLWACCWSM-XBKUWEFXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.34, ALogP 3.94, HBA 8, HBD 2, PSA 123.63, QED 0.49
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(C(=O)O)ccc23)cc1
InChIKey: SLRYYNVJPOWHGW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 534.59, ALogP 4.37, HBA 7, HBD 2, PSA 123.93, QED 0.36
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: BKFSYSKVGGJRTB-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.52, ALogP 4.87, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): [3H]c1cc([3H])cc([C@@H]2NCCC[C@@H]2NCc2ccccc2OC)c1
InChIKey: DTQNEFOKTXXQKV-XRLBDJASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Evaluated for the binding affinity towards NK1 receptor in the striatal membranes of guinea pig
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: JSDRRTOADPPCHY-WTOYTKOKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.52, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCCN1CCC2Cc3c(cccc3OC)CC21
InChIKey: HDCVYYTWHHFQGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 245.37, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCN1CCC2Cc3c(O)cccc3CC21
InChIKey: DYVLYWKEJHHXOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C=CCN1CCC2Cc3c(cccc3OC)CC21
InChIKey: ASEDQXVCNPLEIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN1CCC[C@H]1CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IBWROCWYMVFROI-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 455.94, ALogP 3.33, HBA 6, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): CC(C)C[C@@H](N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIKey: SGMZGZICZKFASN-ARLHGKGLSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 277.36, ALogP 2.26, HBA 3, HBD 2, PSA 80.39, QED 0.76
Compound (SMILES): CCCCCC[C@H]([C@@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-GHMZBOCLSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: Compound was evaluated for the inhibition of adenosine deaminase
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIKey: QCTDQQNLOPRRMO-VFZGTOFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 343.73, ALogP 3.87, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIKey: CXFITMZADXBGRR-VFZGTOFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.28, ALogP 3.35, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIKey: JWYARBMPGCKXJQ-HOCLYGCPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in an in vitro enzyme assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 341.3, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): N[C@@H]1CCc2ccccc2C1
InChIKey: LCGFVWKNXLRFIF-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro binding affinity of compound towards bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 147.22, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-XNYGLBMGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Capacity to inhibit [3H]-p CCK 8 binding to membrane preparations of CHO cells transfected with the rat CCK-B receptor
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): CCN1c2cc(C)c(C)nc2N(C)C(=O)c2cc(N)cnc21
InChIKey: VWHLPLLRIGGLRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 297.36, ALogP 2.42, HBA 5, HBD 1, PSA 75.35, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: VBLXZRJBLDJTEI-DINSCKPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.33, ALogP 2.04, HBA 9, HBD 1, PSA 118.08, QED 0.57
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-XFNCPJSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccc([125I])cc2)C1
InChIKey: SFEBAZSWFKLMDP-GBVACIEGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity to the rat striatal homogenate
Measurement: Kd = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.69, ALogP 4.27, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): [11CH3]Sc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-AANZQFEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT reuptake (SERT) in rat brain synaptosomes.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.c1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-APTPAJQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C/C(=C/c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: AJYSMFOKGBZPCF-SSZFMOIBSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation for RXR alpha receptor
Measurement: EC50 > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 362.51, ALogP 6.6, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-GDBMZVCRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by displacement of [3H]pirenzepine in bovine striatum
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[N+](C)(C)C[C@H](N)CC(=O)[O-]
InChIKey: DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Inhibition of human CPT2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 160.22, ALogP -1.84, HBA 3, HBD 1, PSA 66.15, QED 0.49
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-BBDDESMNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of [3H]Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CC1(c2ccccc2)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C1=O.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: FSCBLMAAPDAHSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at Dopamine receptor D2 in rat corpus striatum by displacing [3H]-spiperone.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 2.1, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1.O
InChIKey: NYBLKWCDFNPPGD-FIXKCEMJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BWQNSMPVLDMOJV-ASDGIDEWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.66, ALogP 0.38, HBA 6, HBD 6, PSA 203.79, QED 0.16
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-SBHAEUEKSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase (NEP) isolated from rabbit kidney
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: VNWVSPQAFZAGQN-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 469.65, ALogP 6.42, HBA 6, HBD 3, PSA 92.78, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)c1ccccc1
InChIKey: GLNNVWJESATJTC-SJORKVTESA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 370.4, ALogP 2.07, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: VBZAORRCTGPSQY-MSOLQXFVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.43, ALogP 1.94, HBA 4, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CSc2ccccc21
InChIKey: UWIKUJFVCXNPLG-HOTGVXAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 414.48, ALogP 2.25, HBA 5, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): O=C1CCCN1CC#CC[C@@H]1CCCN1
InChIKey: QUNNKIIZGPBYSY-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 206.29, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1CCCN1CC#CC[C@@H]1CCCCN1
InChIKey: MCBPVVDYNHLGEL-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 220.32, ALogP 1.14, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CCCC[C@H]1CC#CCN1CCCC1=O
InChIKey: QFYLZRHSADPAHY-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 234.34, ALogP 1.49, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(=O)Cc1ccccc1
InChIKey: XIKNRONEPQCKTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 3.18, HBA 5, HBD 2, PSA 84.66, QED 0.55
Compound (SMILES): CN1CCC[C@H]1CC#CCN1CCCC1=O
InChIKey: FBTVOQXINZWZAL-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was evaluated for its binding affinity towards M1 receptor in rat cortex
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@@H](C)O
InChIKey: GATCOSFCYSJURA-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.86, ALogP 1.75, HBA 5, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CON1C[C@@H]([C@H](O)[C@@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
InChIKey: PKTPYJKZNRWOPT-VNGQLYDISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human renal renin.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 656.78, ALogP 2.77, HBA 9, HBD 5, PSA 184.21, QED 0.2
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCNC1(c1ccccc1)CC=C2C
InChIKey: HMCACXWESDLLOQ-APKLWFBNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for binding affinity towards neurokinin NK1 receptor.
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 348.49, ALogP 4.01, HBA 3, HBD 2, PSA 33.29, QED 0.8
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: FSSAYAPHELHNQD-KKJWGQAZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: SZJRAVQDIZTUPM-WJKBNZMCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
InChIKey: WQBAJJUMZMRMSM-VRWYXATPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
InChIKey: NUMNASDCUREGFZ-VRWYXATPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Concentration required to inhibit the specific binding of [125I]BH-SP to Neurokinin-1 (NK-1) receptor in rat brain synaptosomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1373.69
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: JIUMPKHLZSBSMZ-YNDBEVAQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: FURDJWVBJDISJQ-AVGMXXAGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required for inhibitory activity against HIV-1 Protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 686.94, ALogP 5.12, HBA 6, HBD 5, PSA 139.45, QED 0.16
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(CCF)cc(OC)c1OC
InChIKey: ARAWZUUSXRTRLM-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.42, ALogP 2.43, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1c(O)c(CCCF)cc(OC)c1OC
InChIKey: CUVDIPGTXCBTQZ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]- spiperone from dopamine receptor D2 of striatal membranes without sodium chloride
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.45, ALogP 2.53, HBA 5, HBD 2, PSA 71.03, QED 0.7
Compound (SMILES): O=C(c1c[nH]c2ccccc12)[C@@H]1CS[C@@H](c2cccnc2)N1C(=O)C(F)(F)F
InChIKey: SOQYSZMXQLDQMT-RDJZCZTQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.4, ALogP 3.95, HBA 4, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: OGXZPPQKOPSYNJ-YFXJRYMSSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCC[C@@H]1O)C(=O)O
InChIKey: NFIKZROQWRUGJB-MEBNVULWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 625.72, ALogP 0.12, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)O
InChIKey: UBYPEAFMSXTETH-LDTXEAIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against rat mu-opioid receptor expressed in CHO cells by competitive inhibition of 1 nM [3H]DAMGO
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 639.75, ALogP 0.51, HBA 8, HBD 8, PSA 220.18, QED 0.14
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC3CCC2[C@@H](Cc2ccc(F)cc2)C3)c1
InChIKey: MKZSQKHBMZZFJJ-CVCZCXRASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.56, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): CC1(C)C2CC[C@@H](Cc3cccc4ccc(=O)oc34)C1C2
InChIKey: MXLKAIPAYMXZKV-JEYLPNPQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity of Thromboxane A2 (TXA2) receptor using [3H]-SQ 29,548 radioligand in washed human platelets
Measurement: Kd = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 282.38, ALogP 4.41, HBA 2, HBD 0, PSA 30.21, QED 0.76
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-OXCVABKISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-PWOKGZDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-OPNVAXOVSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Gallus gallus
UniProt: P40220
Assay: Inhibition of [3H]ATRA binding to chick skin Cytoplasmic retinoic acid binding protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1
InChIKey: YOFPIUPACOQONI-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 413.27, ALogP 4.71, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2COc2ccccc2)O1
InChIKey: XPZIXVLKBLQPGX-NVXWUHKLSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.28, ALogP 4.57, HBA 4, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: CGEAURAKLLDRQE-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)O
InChIKey: ZHBMQILIPHSQJF-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 462.52, ALogP 3.72, HBA 4, HBD 3, PSA 103.86, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O
InChIKey: FMZZUYRGAFKBEJ-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 444.53, ALogP 3.58, HBA 4, HBD 3, PSA 103.86, QED 0.56
Compound (SMILES): COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: VAQUOHIPGUNOLA-ROUUACIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 556.25, ALogP 3.45, HBA 5, HBD 3, PSA 113.09, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: GXOHMQXINVOICA-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.46, ALogP 1.93, HBA 5, HBD 3, PSA 113.09, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O
InChIKey: PGRCDRUJAVJRKB-IRXDYDNUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacing 125 I-deltorphin II
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 542.22, ALogP 3.15, HBA 5, HBD 4, PSA 124.09, QED 0.47
Compound (SMILES): C[C@@H](C[C@H](NC(=O)N[C@@H](C[C@H](C)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: XQSFUWWZMNQGGW-XAMCCFCMSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: In vitro inhibitory activity against human Glutamate carboxypeptidase II by using fluorescent assay
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.31, ALogP -0.59, HBA 5, HBD 6, PSA 190.33, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AIQXTLEGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccccc2)CC[C@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: SPOQEIILUHGCDB-ALHJQXIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 607.61, ALogP 8.67, HBA 3, HBD 0, PSA 29.54, QED 0.21
Compound (SMILES): Fc1ccc(C2CCN([C@H]3CC[C@](CNCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1
InChIKey: OEIBCTIWBPBZIV-YALZGCRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 592.64, ALogP 8.71, HBA 2, HBD 1, PSA 15.27, QED 0.28
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@]1(c2ccccc2)CC[C@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: GZXLERCNTYZOGB-ALHJQXIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 606.63, ALogP 8.24, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccccc2)CC[C@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: GENLRMUFBFSRLA-ALHJQXIUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 606.63, ALogP 8.24, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): O=C(NC[C@]1(c2ccccc2)CC[C@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ANCCACIMFBJXGH-OZIXAUCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 606.63, ALogP 8.35, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): O=C(OC[C@]1(c2ccccc2)CC[C@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SKAYGFFLRFARDX-OZIXAUCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.61, ALogP 8.78, HBA 3, HBD 0, PSA 29.54, QED 0.21
Compound (SMILES): Fc1ccc(C2CCN([C@H]3CC[C@](COCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)(c4ccccc4)CC3)CC2)cc1
InChIKey: MFUVQFBLROCQDR-YALZGCRRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 593.63, ALogP 9.14, HBA 2, HBD 0, PSA 12.47, QED 0.25
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C)ccc3nc2-1
InChIKey: FREMMFBXXMQTKV-NRFANRHFSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 362.39, ALogP 2.39, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)OCCN1C[C@H](C)C[C@@H](C)C1
InChIKey: SDVIUVQHUDGVJR-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 320.43, ALogP 3.61, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(Cl)ccc3nc2-1
InChIKey: MXIBGRFZFZXAKG-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.8, ALogP 2.73, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc([N+](=O)[O-])ccc3nc2-1
InChIKey: XLHNAFUKOSPOAT-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.36, ALogP 1.99, HBA 8, HBD 1, PSA 124.56, QED 0.31
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: JHMTYLJMPBFCTD-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of 0.1 nM of [125I]- (S)-N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-iodo-2-methoxy-benzamide binding in striatal homogenates of rat brain
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.25, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
InChIKey: RPFYDENHBPRCTN-OAQYLSRUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.37, ALogP 1.81, HBA 8, HBD 1, PSA 99.88, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: AFEXYTZJFRSLAP-NNIVGBBESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 624.83, ALogP 0.23, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2[C@@H](C)[C@H]2C)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: UOZDCCIXXAQPLF-GJBAWZRUSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity.
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 370.45, ALogP 2.67, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F
InChIKey: LFSGVDMIBZBPPJ-HRJHIDMESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 283.26, ALogP -1.37, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)CC3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2(short) receptor expressed in CHOK1 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-CKRZHRKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-UPNDPRHASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)C21
InChIKey: AJLFOPYRIVGYMJ-KLCVLALFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1CCC=C2C=C[C@@H](C)[C@@H](COC(=O)C[C@@H](O)CC(=O)O)[C@@H]21
InChIKey: IBEBWEGAFOWZMK-AQHBZZKSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 408.49, ALogP 2.87, HBA 6, HBD 2, PSA 110.13, QED 0.56
Compound (SMILES): CC[C@H](C)C(=O)O[C@@H]1CCC=C2C=C[C@@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21
InChIKey: AJLFOPYRIVGYMJ-UVBCTXHOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)c1ccccc1
InChIKey: KQOGXWBCCJACKE-ZKBIWYDVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.63, ALogP 1.32, HBA 7, HBD 7, PSA 142.28, QED 0.15
Compound (SMILES): COc1ccc([C@@H](O)CN2CCN(c3cccccc3=O)CC2)cc1OC
InChIKey: SGEKLKJQLHJVDK-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was for its ability to displace [3H]haloperidol binding to rat striatal Dopamine receptor D2
Measurement: IC50 = 16590 nM (pChEMBL 4.78000020980835)
Descriptors: MW 370.45, ALogP 1.92, HBA 6, HBD 1, PSA 62.24, QED 0.84
Compound (SMILES): CCC(=NO)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PZTWDJKSLNKKSA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.48, ALogP 6.19, HBA 4, HBD 1, PSA 56.14, QED 0.26
Compound (SMILES): CCC(O)(CC)C1CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZAPNVNHZAUSHOF-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 505.53, ALogP 6.5, HBA 3, HBD 1, PSA 43.78, QED 0.4
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VSANDTNNMCAWJM-LJQANCHMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-WTOYTKOKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O
InChIKey: XGYXZZNEBKNVOA-ORYQWCPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 2.7, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: OSAJXCHDZBNJAK-VNQPRFMTSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.29, ALogP 2.99, HBA 4, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CO)C1
InChIKey: MVNHJEXPDKVMJY-DGCLKSJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity uptake of [3H]-DA by dopamine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.75, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIKey: OSAJXCHDZBNJAK-CWRNSKLLSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.29, ALogP 2.99, HBA 4, HBD 4, PSA 104.45, QED 0.61