lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCC(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl
InChIKey: XAROEEKEOPNECE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.37, ALogP 3.11, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): C=C(CN1CCCCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: QKMIAJCXGXFQLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.45, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: NPPMKOIYSYKJTD-UHFFFAOYSA-N
Target: Phosphodiesterase 3A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9XSW7
Assay: Inhibition of phosphodiesterase 3 (PDE3) from porcine platelets, range 11.4-26.9
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 423.9, ALogP 3.74, HBA 7, HBD 2, PSA 94.3, QED 0.65
Compound (SMILES): CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-HLRBRJAUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: NZDKMMOXXLZMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 324.45, ALogP 0.61, HBA 6, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): CCN(CC)C1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: AKVLKQWCLNMQPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 338.48, ALogP 0.96, HBA 6, HBD 1, PSA 97.54, QED 0.88
Compound (SMILES): CNC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: OMYNQYFDAIKQPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 296.39, ALogP -0.17, HBA 6, HBD 2, PSA 106.33, QED 0.79
Compound (SMILES): C=CCNC1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: RAHJLFQDOQBIFK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: HEYVINCGKDONRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Br.CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: CNBZKRKDUXECSR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat brain GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 2099 nM (pChEMBL 5.679999828338623)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cl.NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: YWZSFXHOSRCQMY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1.Cl
InChIKey: AWIZMZVQCVTGGG-YYLIZZNMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23,390 as radioligand
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-OZIFAFRSSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: IUQKLSJRANLIKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cl.O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IVRAGKJZKRSHGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): Cl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AJXGNDVBZXEHDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested in vitro for its binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]-ketanserin as radioligand
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): CCCC/N=C(\N)n1cccn1.Cl
InChIKey: ZLLXHPGGLFQPJC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 166.23, ALogP 0.85, HBA 3, HBD 1, PSA 56.2, QED 0.41
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NTTUAEGHFUAPMK-UQIIZPHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 538.05, ALogP 6.12, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: XLZOYLQMIGEFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cc1ccn(C(=N)N)n1.Cl
InChIKey: CVOIMBTUYYFLNK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(NC(C)=N)cc1
InChIKey: DNPAFSMSSPQCLW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 190.25, ALogP 2.5, HBA 2, HBD 4, PSA 71.76, QED 0.43
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: UBYHUMVNSXKCLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CSC(=N)N)cc1
InChIKey: DBVDAXVZQPZSCO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 222.32, ALogP 2.22, HBA 3, HBD 4, PSA 85.75, QED 0.47
Compound (SMILES): Br.CC(=N)Nc1ccc(CNC(=O)N2CCOCC2)cc1
InChIKey: IFCUGZRUZSHYDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 276.34, ALogP 1.64, HBA 3, HBD 3, PSA 77.45, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl
InChIKey: NSYIDULTOJYDIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: XZFDGTJOAZCEQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CSc1ccc(NC(C)=N)cc1.Cl
InChIKey: YYBOMBQRLRZOID-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 180.28, ALogP 2.82, HBA 2, HBD 2, PSA 35.88, QED 0.42
Compound (SMILES): Br.Br.N=C(CF)Nc1cccc(CN)c1
InChIKey: FTHHTSUJKKNWKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 181.21, ALogP 1.5, HBA 2, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): CC(=N)NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(N(C)C)cc1
InChIKey: HCAARWFNNLKBRX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 177.25, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.54
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CNc2ccccn2)cc1
InChIKey: INGDVJIQOACACI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 240.31, ALogP 3.1, HBA 3, HBD 3, PSA 60.8, QED 0.57
Compound (SMILES): CC(=N)Nc1ccc(Br)cc1.Cl
InChIKey: VHHXXRKHGJKFGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 213.08, ALogP 2.86, HBA 1, HBD 2, PSA 35.88, QED 0.55
Compound (SMILES): Br.CC(=N)Nc1ccc(CC(=O)O)cc1
InChIKey: RVFXEWVBERQYTQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 192.22, ALogP 1.72, HBA 2, HBD 3, PSA 73.18, QED 0.5
Compound (SMILES): CC(=N)Nc1ccc(C#N)cc1.Cl
InChIKey: CCYXTEFLNZODQR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.97, HBA 2, HBD 2, PSA 59.67, QED 0.49
Compound (SMILES): Br.Br.CC(=N)NCc1ccc(NC(C)=N)cc1
InChIKey: XQZFTLYUQGEYRI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 204.28, ALogP 2.18, HBA 2, HBD 4, PSA 71.76, QED 0.45
Compound (SMILES): COC(=O)Cc1ccc(NC(C)=N)cc1.Cl
InChIKey: YCOLCGJIHBAWQL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.25, ALogP 1.81, HBA 3, HBD 2, PSA 62.18, QED 0.45
Compound (SMILES): Cl.O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FKPGHTCMGZCAEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested in vitro for its binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex using [3H]-ketanserin as radioligand
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChIKey: LKPINBXAWIMZCG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3c(C#N)cccc32)cc1.Cl
InChIKey: NDROAFPXUAHLBM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 320.46, ALogP 4.56, HBA 3, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3ccc(Cl)cc32)cc1.Cl
InChIKey: DMSBDSRTTWTPSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: WHXNTYVUMARBNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1.Cl
InChIKey: FSTBOEQUBUXEKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cl.N=C(NCC1CC1)n1cccn1
InChIKey: ZAPUGTGSRXOJIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 164.21, ALogP 0.67, HBA 3, HBD 2, PSA 53.7, QED 0.5
Compound (SMILES): Cl.N=C(N)n1cccn1
InChIKey: RBZRMBCLZMEYEH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition against endothelial Nitric Oxide Synthase(eNOS)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 110.12, ALogP -0.38, HBA 3, HBD 2, PSA 67.69, QED 0.35
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: WFVNRNFTQNACQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CSc1ccc(C2CN3CCC[C@@H]3c3c(Cl)cccc32)cc1.Cl
InChIKey: YANVGBQKXKSPDH-KWNHMLIUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.9, ALogP 5.34, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(N)cc1
InChIKey: VNJXWCNXSYOAQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 149.2, ALogP 1.68, HBA 2, HBD 3, PSA 61.9, QED 0.32
Compound (SMILES): CC(=N)Nc1ccc(CO)cc1.Cl
InChIKey: IZEBMAPUHDVFGJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 164.21, ALogP 1.59, HBA 2, HBD 3, PSA 56.11, QED 0.46
Compound (SMILES): CC(=N)Nc1ccc(F)cc1.Cl
InChIKey: QPLKSNAJOVQICV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.17, ALogP 2.23, HBA 1, HBD 2, PSA 35.88, QED 0.47
Compound (SMILES): CC(=N)Nc1ccc(CN)cc1.Cl.Cl
InChIKey: DGXUEIOIVFJBFE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): Br.Br.N/C(CF)=N\c1cccc(CO)c1
InChIKey: INZANJMSQUQVRU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 182.2, ALogP 1.14, HBA 2, HBD 2, PSA 58.61, QED 0.54
Compound (SMILES): Br.CC(=N)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IEDKKPCUUOHCKN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 213.26, ALogP 0.74, HBA 3, HBD 3, PSA 96.04, QED 0.5
Compound (SMILES): Br.Br.Br.N=C(CN)Nc1cccc(CN)c1
InChIKey: OSNUXCHNXGTCLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 178.24, ALogP 0.49, HBA 3, HBD 4, PSA 87.92, QED 0.4
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN2CCOCC2)cc1
InChIKey: HIIKFRMYGPPNMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.31, ALogP 1.93, HBA 3, HBD 2, PSA 48.35, QED 0.62
Compound (SMILES): Br.CC(=N)Nc1ccc(C(C)O)cc1
InChIKey: PBPNWBVAUDNSBW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 178.24, ALogP 2.15, HBA 2, HBD 3, PSA 56.11, QED 0.48
Compound (SMILES): Br.Br.CC(=N)Nc1cccc(CN)c1
InChIKey: UQXVIAFRSSVDIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 163.22, ALogP 1.55, HBA 2, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1ccco1
InChIKey: LEHVVGYLVRCMTL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 215.26, ALogP 2.18, HBA 3, HBD 3, PSA 75.04, QED 0.54
Compound (SMILES): CC(=N)Nc1ccc(C(=O)OC(C)(C)C)cc1.Cl
InChIKey: MZSKEWTWXRJVNU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.3, ALogP 3.05, HBA 3, HBD 2, PSA 62.18, QED 0.47
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: AGJLZGJGQVXFDE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 279.39, ALogP 3.65, HBA 2, HBD 2, PSA 39.12, QED 0.66
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CN(C)C)cc1
InChIKey: BUWHTWAGPYSQFK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 191.28, ALogP 2.16, HBA 2, HBD 2, PSA 39.12, QED 0.57
Compound (SMILES): Br.CC(=N)Nc1ccc(O)cc1
InChIKey: XGBDVLCHOXGJKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 150.18, ALogP 1.8, HBA 2, HBD 3, PSA 56.11, QED 0.32
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(-c2csc(N)n2)cc1
InChIKey: DRTLBWIJKHAZHV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 232.31, ALogP 2.8, HBA 4, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(NN)cc1
InChIKey: ITQCHIHWHJVYDT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 164.21, ALogP 1.38, HBA 3, HBD 4, PSA 73.93, QED 0.23
Compound (SMILES): CC(=N)Nc1ccc(C(C)=O)cc1.Cl
InChIKey: YLVMHMJRLVPISZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 176.22, ALogP 2.3, HBA 2, HBD 2, PSA 52.95, QED 0.41
Compound (SMILES): CC(=N)Nc1ccc(C(=N)N)cc1.Cl.Cl
InChIKey: OWDHMDSJMALDNK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 176.22, ALogP 1.38, HBA 2, HBD 4, PSA 85.75, QED 0.41
Compound (SMILES): Br.CC(=N)Nc1ccc(-c2cc[nH]n2)cc1
InChIKey: XVCJHDKAPBFPKM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 200.25, ALogP 2.49, HBA 2, HBD 3, PSA 64.56, QED 0.51
Compound (SMILES): Cl.NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: VPNCIJDALMJFMU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Compound was evaluated for inhibition of human recombinant KYN 3-OHase
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): COc1ccc(NC(C)=N)cc1.Cl
InChIKey: INIKKDINBKPEFE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 164.21, ALogP 2.1, HBA 2, HBD 2, PSA 45.11, QED 0.52
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(Cn2cccn2)cc1
InChIKey: QGMDIXGXZJNWCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.27, ALogP 2.34, HBA 3, HBD 2, PSA 53.7, QED 0.61
Compound (SMILES): Br.Br.CN/C(C)=N\c1cccc(CN)c1
InChIKey: FGZGTBXOIKZKJP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 177.25, ALogP 1.41, HBA 2, HBD 2, PSA 50.41, QED 0.53
Compound (SMILES): Br.Br.N=C(Nc1cccc(CN)c1)c1ccccn1
InChIKey: QHHHWNDVOWGIIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 226.28, ALogP 1.98, HBA 3, HBD 3, PSA 74.79, QED 0.55
Compound (SMILES): Br.Br.CSCC(=N)Nc1cccc(CN)c1
InChIKey: VBZIGHAMWCKXNI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 209.32, ALogP 1.9, HBA 3, HBD 3, PSA 61.9, QED 0.52
Compound (SMILES): CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2C(C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
InChIKey: XWTKDWCPAFPSAL-NDWRNIJKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibitory activity against Plasmin
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 450.54, ALogP 1.34, HBA 5, HBD 4, PSA 128.74, QED 0.37
Compound (SMILES): CC[C@@H]1CC(C(=O)NCc2ccc(C(=N)N)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C[C@H](OC)[C@H]12.Cl
InChIKey: HDSUFZKBUUJDGC-MMVKSQEVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for inhibitory activity against Plasmin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 477.61, ALogP 1.94, HBA 5, HBD 4, PSA 134.53, QED 0.34
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Br.NCC1OCCc2c1ccc(O)c2O
InChIKey: JLJYAEGYFCLGBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was determined by measuring the ability to displace [125I]N-(p-aminophenethyl)-spiroperidol from Dopamine receptor D2 in rat caudate (in vitro)
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2C1CN1CCCC1
InChIKey: KGJPMMMYYOHSHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Receptor binding affinity towards opioid receptor delta
Measurement: Ki = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.35, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CC1(C)CN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)c2ccccc21.Cl
InChIKey: XDKBNXOQANJBJQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Receptor binding affinity towards opioid receptor delta
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 431.41, ALogP 5.49, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Br.CNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O
InChIKey: UQPIOYXUOSJYAD-QJHJCNPRSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.42, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: XHHWHCNEMZJPMI-KLYMVBEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 672.91, ALogP 3.73, HBA 9, HBD 5, PSA 159.85, QED 0.22
Compound (SMILES): Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN(C)C.Cl
InChIKey: SEOYCSNVVWWAHM-APTPAJQOSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 303.45, ALogP 3.82, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc2c(c1O)C[C@@H](c1ccccc1)O[C@H]2CN.Cl
InChIKey: JFGCJDVUSOHQSC-MOGJOVFKSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 285.34, ALogP 2.71, HBA 4, HBD 2, PSA 64.71, QED 0.91
Compound (SMILES): CCCNC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(C)c2O.Cl
InChIKey: MPIJKUZSDZWJDR-HLRBRJAUSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 317.47, ALogP 4.26, HBA 3, HBD 2, PSA 41.49, QED 0.8
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
InChIKey: JGAWWMAFPUHTPC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.55, ALogP 3.66, HBA 3, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): Cl.NO
InChIKey: WTDHULULXKLSOZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 33.03, ALogP -0.67, HBA 2, HBD 2, PSA 46.25, QED 0.35
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Br.CN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: BCZHWHQKKPEORG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.79, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opiate receptor using [3H]DPDPE
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1
InChIKey: CTAUBYSSTAODOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards dopamine receptor D2 at low affinity state.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: YZNSCJWNEXVXHR-NADGDQOYSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 666.87, ALogP 1.8, HBA 9, HBD 7, PSA 214.45, QED 0.12
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1.Cl
InChIKey: YAEZFDKWOWTEDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine agonist (Dopamine receptor D1) activity was measured as increase in cAMP formation relative to maximum increase in dopamine-sensitive adenylate cyclase
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.38, ALogP 3.27, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant dopamine transporter expressed in CHOK1 cells after 3 hrs
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opiate receptor using [3H]DPDPE
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.Cl
InChIKey: NQQIUPCHXZFDIL-QLOBERJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 using [3H]spiperone as radioligand transfected in HEK cells
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): Cl.c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DJSKYHZJDGUXPQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.Oc1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IGESLPSCZXQUKS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCC1CN=C(N)C1.Cl
InChIKey: FPPOUWBAWOILPS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): Cl.NC1=NCCC1
InChIKey: JEBHLIYFPKISBI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: HBITVWHEDYQNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 211.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: QLZIAKMYJFJBKA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61616
Assay: The compound was tested in vitro for its binding affinity towards dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: OLJNINNFAOHHOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS binding to human Muscarinic acetylcholine receptor M3 using membranes from transfected CHO cells
Measurement: IC50 = 749.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.47, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCCCC1N=C(N)CC1C.Cl
InChIKey: LZUMPBAFPSELNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 154.26, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.66
Compound (SMILES): CC1CCC(N)=N1.Cl
InChIKey: DOESRNRMSZKBBS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 98.15, ALogP 0.53, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): Cc1cn2ccnc2c(N2CCNCC2)n1.Cl
InChIKey: ZZAFXLAVAYKWAE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75
Compound (SMILES): CC1CCN=C1N.Cl
InChIKey: RRFQVAMNRYKIJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 98.15, ALogP 0.38, HBA 2, HBD 1, PSA 38.38, QED 0.47
Compound (SMILES): CCCc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: BCDJOCPOMXIKTE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 245.33, ALogP 1.09, HBA 5, HBD 1, PSA 45.46, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.Cl
InChIKey: VQQOVTXLJDVTLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Ability to convert [3H]cortisol to the tritium labeled cortisone in the presence of human 11 beta hydroxysteroid dehydrogenase type 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was evaluated for its inhibitory activity against Chymotrypsinogen using selectivity assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was evaluated for its inhibitory activity against Chymotrypsinogen using selectivity assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CC(C)c1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: FAQXHZLDLNHSNO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.33, ALogP 1.26, HBA 5, HBD 1, PSA 45.46, QED 0.87
Compound (SMILES): Cc1cnc2c(N3CCNCC3)nccn12.Cl
InChIKey: LGGQUOVQVDMWKJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor was measured using [125I]CYP as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 217.28, ALogP 0.45, HBA 5, HBD 1, PSA 45.46, QED 0.75