lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@]2(N)CCc3cc(O)ccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: YPQPSKVGWWFRCZ-WENLUUPESA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 586.74, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for binding affinity towards rat striatal D2 receptor using [3H]NPA as radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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: 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 = 15 nM (pChEMBL 7.820000171661377)
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 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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.36, ALogP 1.74, HBA 5, HBD 1, PSA 44.01, QED 0.8
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-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 = 794.33 nM (pChEMBL 6.099999904632568)
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 binding affinity was determined against butyrylcholinesterase from torpedo californica
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor in mouse vas deferens assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor in mouse vas deferens assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 572.71, ALogP 1.14, HBA 8, HBD 6, PSA 170.85, QED 0.29
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC12CCCC2
InChIKey: XPYXUCFHJJCHDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against serotonin transporter (SERT) labeled with [3H]-citalopram in rat brain striatal membrane.
Measurement: IC50 = 271.2 nM (pChEMBL 6.570000171661377)
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: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
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/Yamagata/32/1989(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
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 = 1.9 nM (pChEMBL 8.720000267028809)
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 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 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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [35S]GTP-gamma-S from rat cerebellar CB1 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV reverse transcriptase M184I mutant in PBM cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
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 reversible inhibition of thrombin catalytic activity
Measurement: Ki = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 530.65, ALogP 0.19, HBA 6, HBD 5, PSA 168.92, QED 0.24
Compound (SMILES): CCCCN(CC)CCOc1cccc2ccccc12
InChIKey: XMDYQOORAKWOMI-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 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 271.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCCN(C)CCOc1cccc2ccccc12
InChIKey: NNOQKMUYNWQAJH-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 = 103 nM (pChEMBL 6.989999771118164)
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 A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
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]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.3, ALogP 1.22, HBA 4, HBD 2, PSA 83.54, QED 0.71
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCn1ccnc1
InChIKey: RCQQOUGGIYVAKT-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against the Androgen Receptor (AR)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against the Androgen Receptor (AR)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 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 = 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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.44, ALogP 3.87, HBA 7, HBD 3, PSA 112.14, QED 0.26
Compound (SMILES): O=C(/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1)NCCCN1CCOCC1
InChIKey: JPHMUYSWHKPNKF-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibitory activity against rabbit Coagulation factor X
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
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: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 408.55, ALogP 3.52, HBA 5, HBD 1, PSA 59.91, QED 0.79
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: MSBFTZNWTMZHRK-CMDGGOBGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in CHO cell membranes using [3H]NECA
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.55, ALogP 3.21, HBA 6, HBD 3, PSA 133.1, QED 0.41
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]-CGS- 21680 to adenosine A2A receptor in rat brain striatal membranes.
Measurement: Ki = 560 nM (pChEMBL 6.25)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human trypsin
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): CN(C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: JKAXXKYYTNYYGM-MDZDMXLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 497.4, ALogP 3.7, HBA 6, HBD 3, PSA 99.25, QED 0.31
Compound (SMILES): CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: BBIKEXVBWCYZFP-MDZDMXLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of heregulin-stimulated autophosphorylation of erbB2 in MDA-MB 453 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards 5-hydroxytryptamine 2B receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
InChIKey: ZEZOALAOUQCQQW-HAHDFKILSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity (IC50) against human androgen receptor expressed in CV-1 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 160 nM (pChEMBL 6.796000003814697)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition concentration against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (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): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities towards 5-hydroxytryptamine 2B receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (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): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)c(F)c1)Oc1ccccc1-3
InChIKey: XGBWGDGYTTWUIM-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity (IC50) against human androgen receptor expressed in CV-1 cells
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
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 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 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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
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), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 470.79, ALogP 7.02, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of MRS7416 from recombinant human adenosine receptor A1 expressed in HEK293 cell membranes after 1 hr by FACS analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC
InChIKey: APKHJGDGWQDBGM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (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): COc1cc2nc(N3CCN(C(=O)CC(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: PXWNTBGUQKWMOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (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=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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity against the Glucocorticoid Receptor (GR)
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 438.66, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): Cc1cccc2nc(N3CCN(C)CC3)c3cccn3c12
InChIKey: FPAYIRCICWYDAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 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)OC(=O)Nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: PRCXSDHAGJJCKC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity against the Glucocorticoid Receptor (GR)
Measurement: IC50 = 2581 nM (pChEMBL 5.590000152587891)
Descriptors: MW 305.74, ALogP 4.94, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): C1=C(c2ccccc2)CCN(C[C@@H]2CCC=C(c3ccccc3)C2)C1
InChIKey: XBGWTWPYCTZIIE-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for binding affinity towards human D2L receptor using [3H]spiperone as radioligand
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 329.49, ALogP 5.66, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: HFHZKZSRXITVMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 1.74, HBA 5, HBD 1, PSA 44.01, QED 0.8
Compound (SMILES): CN1CCN(c2nc3ncccc3n3cccc23)CC1
InChIKey: OSYVRULBWYCRFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 388.64, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CCCCN1CSC(=S)N(Cc2ccccc2)C1
InChIKey: GKODUQFGYOBNMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 280.46, ALogP 3.54, HBA 3, HBD 0, PSA 6.48, QED 0.76
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 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 398.95, ALogP 5.62, HBA 2, HBD 0, PSA 6.48, QED 0.65
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/New Caledonia/20/1999(H1N1)) neuraminidase after 30 mins by fluorescence analysis
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 349.46, ALogP 3.27, HBA 6, HBD 0, PSA 36.67, QED 0.57
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: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Equilibrium binding constant at the active site of HIV-1 reverse transcriptase
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 400.97, ALogP 5.86, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CCCCN(CC)CCOc1cccc2ccccc12
InChIKey: XMDYQOORAKWOMI-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 271.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.71
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 oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 328.41, ALogP -0.14, HBA 4, HBD 6, PSA 148.53, QED 0.28
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: IJSGDARRCNDONL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity against the Glucocorticoid Receptor (GR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity against the Glucocorticoid Receptor (GR)
Measurement: IC50 = 1856 nM (pChEMBL 5.730000019073486)
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 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 266.35, ALogP 2.21, HBA 4, HBD 1, PSA 32.57, QED 0.73
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: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 408.55, ALogP 3.52, HBA 5, HBD 1, PSA 59.91, QED 0.79
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), Oryctolagus cuniculus
UniProt: O19045
Assay: In vitro activity against rabbit FXa.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 461.55, ALogP 3.21, HBA 6, HBD 3, PSA 133.1, QED 0.41
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: HTUXSSSIXKJFED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity against fXa from rabbit purified enzyme
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.52, ALogP 2.95, HBA 4, HBD 5, PSA 154.92, QED 0.23
Compound (SMILES): Oc1ccc(Cc2ccc(O)cc2)cc1
InChIKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
InChIKey: CXQWRCVTCMQVQX-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)c2c1
InChIKey: PBYBUQXLDCNOOO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Binding affinity against Coagulation factor X from rabbit purified enzyme
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.97, ALogP 3.6, HBA 4, HBD 5, PSA 154.92, QED 0.21
Compound (SMILES): N#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: PMYJGTWUVVVOFO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.16, ALogP 0.85, HBA 4, HBD 0, PSA 76.76, QED 0.62
Compound (SMILES): Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIKey: JAFAHOKDGKCLNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.3, ALogP 4.08, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): C[C@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-ORPLUIKVSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards 5-hydroxytryptamine 1E receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
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: Inhibitory activity (IC50) against human glucocorticoid receptor expressed in CV-1 cells
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 100 nM (pChEMBL 7)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (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): C[C@@H]1C[C@@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-RCZCSUKSSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards 5-hydroxytryptamine 1E receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1
InChIKey: PWACSDKDOHSSQD-IUTFFREVSA-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 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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (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): 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: Inhibitory activity (IC50) against human glucocorticoid receptor expressed in CV-1 cells
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (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): c1ccc(CN2CCN(c3nc4ncccc4n4cccc34)CC2)cc1
InChIKey: LMTXWHZJQVZDNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: The compound was tested for the binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
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: 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 = 1 nM (pChEMBL 9)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85