lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.49, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BYPMJBXPNZMNQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): OCCN1CCN(c2nc3cccc(F)c3n3cccc23)CC1
InChIKey: IPIHDDGZNDWYGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.36, ALogP 1.74, HBA 5, HBD 1, PSA 44.01, QED 0.8
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: RKDGTQHEOBQEAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 389.37, ALogP 5.6, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 267.34, ALogP 1.63, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1
InChIKey: AIEKUSBFLBFTIU-MENSBAHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 388.64, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-XZCBWCRCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration of compound against mu opioid receptor in guinea pig ileum assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1(C)C
InChIKey: USXYBVUAZCVLAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.48, ALogP 4.29, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1CCN(C2CC(c3cccc(F)c3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: OVWCWUCMWSYGNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@]2(N)Cc3ccc(O)cc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RKGXCVAISWNJGS-FRUANSSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration of compound against mu opioid receptor in guinea pig ileum assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.71, ALogP 1.14, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C
InChIKey: BEJFETGIBLFMPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as IC50 values.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: XPYXUCFHJJCHDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 398.95, ALogP 5.62, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: XCEOQSGAJFHDBK-QPJJXVBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against dopamine transporter (DAT) labeled with [3H]WIN-35428 in rat brain striatal membrane.
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 447.57, ALogP 6.89, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: RSEFMSOKHZWZHB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]-AVP from human V2 receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 266.34, ALogP 3.25, HBA 2, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: VSZGPKBBMSAYNT-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 312.41, ALogP 1.29, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: QIFYCDNAYDWBME-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 428.98, ALogP 4.98, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): c1csc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c1
InChIKey: FBZIPLZZCYHKRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.46, ALogP 3.27, HBA 6, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC#N)cc1OC2(C)C
InChIKey: NRYDKTYSKCVXEI-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 367.53, ALogP 6.36, HBA 3, HBD 1, PSA 53.25, QED 0.49
Compound (SMILES): Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: YLEQMGZZMCJKCN-NKWVEPMBSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Binding affinity to human DNA polymerase gamma assessed as dissociation constant
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 469.2, ALogP -0.24, HBA 12, HBD 5, PSA 229.96, QED 0.31
Compound (SMILES): CC(C)N1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: FDUMSXVQMHLSOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.97, ALogP 5.86, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): N=C(N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: JWNJPEKBZMEXIU-ONTIZHBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin catalytic activity after 3 min pre incubation.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2cc(C(=N)N)ccc21
InChIKey: VOHUAWPHONBNQL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4)cc3)c2c1
InChIKey: RZNUGBGSZGDVAX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.43, ALogP 3.63, HBA 4, HBD 3, PSA 96.79, QED 0.37
Compound (SMILES): N=C(N)c1ccc2cnn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: KYJKSMUHODGKFS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.5, ALogP 1.67, HBA 7, HBD 4, PSA 169.84, QED 0.26
Compound (SMILES): CCCCN(CC)CCOc1cccc2ccccc12
InChIKey: XMDYQOORAKWOMI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN(CCOc1cccc2ccccc12)Cc1ccccc1
InChIKey: PYOZLIGGCNJDPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its agonist activity against human recombinant 5-hydroxytryptamine 1D receptor alpha for comparison purpose.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 291.39, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCCN(C)CCOc1cccc2ccccc12
InChIKey: NNOQKMUYNWQAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 243.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
InChIKey: XRQDFNLINLXZLB-CKIKVBCHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza virus neuraminidase
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of recombinant human liver GPa by multienzyme coupled assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: HJPLZXYSRIYOLO-ZHACJKMWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.35, ALogP 1.24, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(/C=C/c3ccccc3)nc2c1=O
InChIKey: MXXBRYVSNYZVLB-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 292.3, ALogP 1.22, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): Cn1cc(CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c2cc(C(=N)N)ccc21
InChIKey: RXIJDKPKDDXBLF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.54, ALogP 2.35, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
InChIKey: RCQQOUGGIYVAKT-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.38, ALogP 3.43, HBA 8, HBD 3, PSA 126.72, QED 0.23
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: KNXXEFGLJICDBL-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.96, ALogP 2.89, HBA 8, HBD 3, PSA 121.37, QED 0.29
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: IJSGDARRCNDONL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against the Progesterone Receptor (PR)
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 268.27, ALogP 3.62, HBA 4, HBD 1, PSA 75.26, QED 0.86
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: OTDVEVBRJYVJHY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against the Progesterone Receptor (PR)
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 284.34, ALogP 4.08, HBA 4, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): Cc1cccc2nc(N3CCNCC3)c3cccn3c12
InChIKey: JLZQRIMIKJGBDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 266.35, ALogP 2.21, HBA 4, HBD 1, PSA 32.57, QED 0.73
Compound (SMILES): CCN(CC)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: TYPAATJNKNDNOD-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.44, ALogP 3.87, HBA 7, HBD 3, PSA 112.14, QED 0.26
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: XDSBIBMMFWAPMJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken c-Src S345C mutant (251 to 533 residues) expressed in Escherichia coli by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.28, ALogP 4.02, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: JPHMUYSWHKPNKF-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 540.42, ALogP 2.86, HBA 8, HBD 3, PSA 121.37, QED 0.28
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: IDQAZRHOHYFAOQ-BQYQJAHWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.39, ALogP 3.09, HBA 7, HBD 3, PSA 112.14, QED 0.31
Compound (SMILES): N=C(N)c1cccc(-c2nocc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LPYBKEFBMJIVEB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against trypsin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1
InChIKey: GSYXUBWRYIWXJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 EBNA cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 408.55, ALogP 3.52, HBA 5, HBD 1, PSA 59.91, QED 0.79
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1
InChIKey: PNTVCCRNJOGKGA-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B (unknown origin) assessed as inhibition constant
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 422.53, ALogP 1.97, HBA 5, HBD 2, PSA 87.9, QED 0.74
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: MSBFTZNWTMZHRK-CMDGGOBGSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of NECA-induced stimulation of adenylate cyclase at human adenosine A2B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.25, ALogP 2, HBA 6, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIKey: RPHPZHQLDZECGT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.55, ALogP 3.21, HBA 6, HBD 3, PSA 133.1, QED 0.41
Compound (SMILES): CN(C)CCOc1cccc2ccccc12
InChIKey: VWPBKUKQUUEARZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 215.3, ALogP 2.78, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3cccs3)nc2c1=O
InChIKey: SAVALEUCRKVJLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]NECA to Adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 272.29, ALogP 0.77, HBA 5, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: UUIKNXMLKCXFFZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.51, ALogP 2.27, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: MPKMAEAWPAAGEP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 448.51, ALogP 2.27, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1ccc2c(c1)ncn2CC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: YZVBWIJRSKWKQS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 369.43, ALogP 3.63, HBA 4, HBD 3, PSA 96.79, QED 0.37
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JKAXXKYYTNYYGM-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 497.4, ALogP 3.7, HBA 6, HBD 3, PSA 99.25, QED 0.31
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NN3CCCCC3)cc1OC2(C)C
InChIKey: FTLPTJWZFJAXOT-DHIUTWEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 468.68, ALogP 6.36, HBA 4, HBD 2, PSA 61.8, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2)n1
InChIKey: FSHMKQSLAPAUNB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Tested in vitro for inhibition of human trypsin
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 432.51, ALogP 3.75, HBA 5, HBD 2, PSA 107.08, QED 0.5
Compound (SMILES): CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BBIKEXVBWCYZFP-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in A431 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 498.38, ALogP 4.13, HBA 7, HBD 2, PSA 96.45, QED 0.26
Compound (SMILES): Oc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human Gal4-ERalpha by reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCOc3ccc(C#N)cc3)cc1OC2(C)C
InChIKey: KPYMCZGLLDSYGQ-JWQCQUIFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.63, ALogP 7.4, HBA 4, HBD 1, PSA 62.48, QED 0.35
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: QYRMEAOJLGMWNK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.49, ALogP 2.52, HBA 6, HBD 3, PSA 144.92, QED 0.24
Compound (SMILES): N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FLSZLISCSUXQSF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 354.41, ALogP 3.87, HBA 4, HBD 2, PSA 84.76, QED 0.32
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC#N)cc1OC2(C)C
InChIKey: RVTLXKSJDYALPU-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 381.56, ALogP 6.75, HBA 3, HBD 1, PSA 53.25, QED 0.44
Compound (SMILES): CCOC(=O)C(CCc1cccc(C(=N)N)c1)Cn1cnc2ccc(C(=N)N)cc21
InChIKey: BYRZZJGGXKMSQS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.49, ALogP 2.42, HBA 6, HBD 4, PSA 143.86, QED 0.24
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(CC(=O)O)cc1
InChIKey: CYWFCPPBTWOZSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 192.26, ALogP 2.51, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: OHOPQKAWNUVNGK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 489.6, ALogP 3.99, HBA 4, HBD 5, PSA 140.93, QED 0.18
Compound (SMILES): CCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: ASOXNJKDYONSBX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.57, ALogP 3.6, HBA 4, HBD 5, PSA 140.93, QED 0.2
Compound (SMILES): Cc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)Cc1c[nH]c2ccc(C(=N)N)cc12
InChIKey: DTKLHFBJFNIJDI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.55, ALogP 3.26, HBA 4, HBD 5, PSA 154.92, QED 0.22
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)c2c1
InChIKey: PBYBUQXLDCNOOO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.97, ALogP 3.6, HBA 4, HBD 5, PSA 154.92, QED 0.21
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: OODKCJDFANDMGY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 475.57, ALogP 3.55, HBA 4, HBD 4, PSA 132.14, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c2c1
InChIKey: XYFITZMYNTXESY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.51, ALogP 3.09, HBA 4, HBD 5, PSA 154.92, QED 0.22
Compound (SMILES): CN(C)CCCOc1ccccc1
InChIKey: XXSADNWJNBXHHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 179.26, ALogP 2.02, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(=N)N)cc23)cc1
InChIKey: HVUMPGMKFQRVGX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.55, ALogP 3.21, HBA 4, HBD 5, PSA 140.93, QED 0.21
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): CNCCCOc1ccccc1
InChIKey: SBOUHGZVYFYWMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 165.24, ALogP 1.67, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: ZEZOALAOUQCQQW-HAHDFKILSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human glucocorticoid receptor expressed in SF-12 cells
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.48, ALogP 6.85, HBA 2, HBD 1, PSA 21.26, QED 0.51
Compound (SMILES): CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIKey: AUGQEEXBDZWUJY-NMAPUUFXSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.41, ALogP 1.12, HBA 7, HBD 1, PSA 94.59, QED 0.45
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: LPHYFVMMGUVREO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.5, ALogP 1.97, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): COc1cc2nc(N3CCN(c4ccco4)CC3)nc(N)c2cc1OC
InChIKey: WESSELXZMWZPLT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 2.15, HBA 8, HBD 1, PSA 89.88, QED 0.76
Compound (SMILES): CN1C(=O)c2c(nn(C)c2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: CXGWFTLCSUOWTG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of phosphodiesterase 5 from bovine lung
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 2.19, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.45, ALogP 4.02, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: XLJAXHKXAQXROY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 3.48, HBA 9, HBD 1, PSA 112.27, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QGSJJLSDNPKNBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 445.55, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)c(F)c1)Oc1ccccc1-3
InChIKey: XGBWGDGYTTWUIM-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human glucocorticoid receptor expressed in SF-12 cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC
InChIKey: TVKDDIPFFFMLKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.53, ALogP 1.97, HBA 10, HBD 1, PSA 121.5, QED 0.51
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 462.68, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): c1ccc(CN2CCN(c3nc4ncccc4n4cccc34)CC2)cc1
InChIKey: LMTXWHZJQVZDNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2A receptor using [3H]ketanserin as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): O=C(CCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: CDMKFCYALGWSEN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2-like in rat caudate-putamen membrane
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.45, ALogP 3.93, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
InChIKey: YCNCIZWAGQTWBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat brain
Measurement: Ki = 24.04 nM (pChEMBL 7.619999885559082)
Descriptors: MW 391.49, ALogP 4.01, HBA 3, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1)C(C)C
InChIKey: BWTGOLYEGGOWMU-KFDGPNQLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 468.77, ALogP 6.94, HBA 2, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of Wistar rat KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: WCBPBBFIAODRLI-AWUJJIRRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.79, ALogP 7.02, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1
InChIKey: CUAUTGRQMYJPFC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.58, ALogP 4.94, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: MXBKZYGNMKXYQE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.09, ALogP 1.98, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human V2 receptor expressed in CHO cells assessed as reduction in vasopressin induced cAMP production preincubated for 30 mins followed by vasopressin stimulation and measured after 30 mins
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): C[C@H](N)[C@H](O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-CBAPKCEASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Effective concentration in vitro against rat aorta Alpha-1D adrenergic receptor;* indicates EC50 < 15% at a concentration of 10 uM
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 0.64, HBA 7, HBD 2, PSA 85.53, QED 0.86
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: QRUDUXILSDZJOY-URJXLLGMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 490.78, ALogP 7.14, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: FTDBTBLFOYBMNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.51, ALogP 2.54, HBA 8, HBD 1, PSA 110.88, QED 0.55
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O
InChIKey: MRIVWKAJWKKYCM-WSURCRKTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 500.72, ALogP 4.48, HBA 5, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: PXWNTBGUQKWMOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.48, ALogP 2.15, HBA 8, HBD 1, PSA 110.88, QED 0.46
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: XIHQWIIPJIXLEO-FXHHUKKCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 466.71, ALogP 5.36, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: HZOTXNIDOKRKQY-KQFGCDFKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 440.67, ALogP 5.15, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: KVMSWMUZFCLLFV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against the Androgen Receptor (AR)
Measurement: IC50 = 1292 nM (pChEMBL 5.889999866485596)
Descriptors: MW 296.3, ALogP 4.16, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
InChIKey: PUQPKVFFZKBJLD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1nc(C)nc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: FTEQMUXMWCGJAF-GRYCIOLGSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% for in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.44, ALogP 1.44, HBA 8, HBD 1, PSA 91.16, QED 0.89
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JWXHDRKYNVTFGQ-CLAROIROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor in mouse vas deferens assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 574.73, ALogP 1.48, HBA 8, HBD 6, PSA 156.86, QED 0.26
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: KHGDILJGZLKKBP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 358.43, ALogP 3.15, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIKey: GCHGDPVSONOHQE-PNUJEHDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 438.66, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: DAGFPIIJRDEUGX-CMDGGOBGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Ability to inhibit binding of [3H]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.8, ALogP 1.89, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 2C receptor using [3H]Mesulergine as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@H]2NCC[C@@H]2c2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: ZATPZTVNZBDUOD-OOYIDZMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor in mouse vas deferens assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 586.74, ALogP 1.79, HBA 8, HBD 6, PSA 156.86, QED 0.28
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: PRCXSDHAGJJCKC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against the Androgen Receptor (AR)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81