lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: VDFJLEHMPGWECD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 310.2, ALogP 4.93, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(F)cc21.Cl
InChIKey: CGECTQJRJHIQML-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: XYTWFRSYUKHPOL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.23, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: UTWIUSJXJIZJOV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: LKMYNZNMMGBUIR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCOCC3)sc2s1
InChIKey: FYTUALXJOFOOFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 375.5, ALogP 0.67, HBA 7, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): Br.CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NC(=O)CCCCCN(C)C)c1ccccc1
InChIKey: KIMTXFYOSFFHNM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.7, ALogP 6.03, HBA 3, HBD 3, PSA 73.47, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=N)SCC)cc1.I
InChIKey: OBEMJCMXFQUDGP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 252.34, ALogP 2.96, HBA 4, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): CNC1CC(c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: ZGCDBBPLYVELNO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1
InChIKey: HEVCVDKBMARSAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 336.46, ALogP 0.4, HBA 7, HBD 3, PSA 103.86, QED 0.68
Compound (SMILES): CCSC(=N)Nc1ccccc1.I
InChIKey: MDGDHIMLZYCSAG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 180.28, ALogP 2.79, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): Br.CCCN(CCO)C1CCc2cc(O)c(O)cc2C1
InChIKey: VHMKERHDOLPZOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 265.35, ALogP 1.66, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: CSAKUHPHIGANOR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 241.31, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)C(C)C=O.Cl
InChIKey: XSDOKTWMSKVZRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 360.48, ALogP 1.59, HBA 7, HBD 1, PSA 97.54, QED 0.76
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1
InChIKey: GENYOWCOPAVQKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 302.45, ALogP 2.11, HBA 5, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Br.C=CCN(C)CC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12
InChIKey: BPFZBCRZIJIQQS-WKOQGQMTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 311.47, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
InChIKey: XLZKLVNMMRJDGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 323.33, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COCCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: FGIOCFNTZHXULZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 320.46, ALogP 1.74, HBA 6, HBD 2, PSA 81.42, QED 0.76
Compound (SMILES): Br.Br.CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(N)CCCCN)cc3)[nH]c2n(CCC)c1=O
InChIKey: ZDQLZZAAQMRNEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 556.67, ALogP 0.44, HBA 10, HBD 5, PSA 192.15, QED 0.16
Compound (SMILES): CCSC(=N)Nc1ccccc1OC.Cl
InChIKey: QGSWJXFSRSRYDE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIKey: HZZDCJJJXOZMJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 264.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.11, QED 0.65
Compound (SMILES): CN(C)C1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OVJNHNBVBSWVJG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1.Cl.Cl
InChIKey: NSSAATCTRDHKKP-AOELJDQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.54, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.Oc1cc2c(cc1O)CC(NCCCl)CC2
InChIKey: JZAZPXNBMUHYHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.72, ALogP 1.78, HBA 3, HBD 3, PSA 52.49, QED 0.56
Compound (SMILES): CCSC(=N)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: FFOZXLBKOCIFRG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CN(CCCl)C1CCc2cc(O)c(O)cc2C1.Cl
InChIKey: YOKYMGGYKXTEFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 255.74, ALogP 2.13, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1c[nH]c3ccccc13)CC2
InChIKey: DEJKGAVQDALKDV-RRABGKBLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 398.51, ALogP 4.01, HBA 3, HBD 2, PSA 71.92, QED 0.47
Compound (SMILES): CN(C)C1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: BBBCRHIGPZEDMV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCSC(=N)Nc1cccnc1.Cl
InChIKey: YBHYDWNMNVBKJB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccccn1.I
InChIKey: IACJWFIFSMCSTM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C(C)C)N(CCCc1ccccc1)CCCc1ccccc1)C(=O)C(F)(F)F.Cl
InChIKey: YRYHTZDQQPRQGT-PRLAWVESSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against Human Neutrophil Elastase using acute lung injury model (ALIM) assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 601.75, ALogP 5.84, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): CCSC(=N)Nc1ccc(C(C)C)cc1.Cl
InChIKey: NKPKTWWIRCLACA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.36, ALogP 3.91, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2.Cl
InChIKey: QAXRREHLPKHWBI-IJDFPQMLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity towards human M1 receptor expressed in CHO cells using [3H]QNB as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCSC(=N)Nc1cccc(Cl)c1.Cl
InChIKey: LWSYEQMGRMJYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): Br.Oc1cc2c(cc1O)CC(NCCBr)CC2
InChIKey: WKEQTJDMOFVLPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.17, ALogP 1.94, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): Cl.O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: RFNDJIOAJUUESQ-VRTOBVRTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: UVJQIYZYQQKIAC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CCSC(=N)Nc1ccccc1C(F)(F)F.Cl
InChIKey: KFYFHBSPTGZSKR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CSC(=N)Nc1ccc([N+](=O)[O-])cc1.I
InChIKey: KYHZQBSHAAVDNW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 211.25, ALogP 2.3, HBA 4, HBD 2, PSA 79.02, QED 0.34
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2C(=O)O)C1
InChIKey: IOKWOXCTUFISCI-FMJMIDLFSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 308.29, ALogP -0.17, HBA 5, HBD 4, PSA 141.16, QED 0.59
Compound (SMILES): CCSC(=N)Nc1ccncc1.F
InChIKey: WPLIKHOGMJMKQO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(O)cc1.I
InChIKey: KVOCVPYURLOASX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 196.28, ALogP 2.49, HBA 3, HBD 3, PSA 56.11, QED 0.39
Compound (SMILES): CCSC(=N)Nc1ccc([N+](=O)[O-])cc1.I
InChIKey: UETFRNWWLIYCPU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 225.27, ALogP 2.69, HBA 4, HBD 2, PSA 79.02, QED 0.36
Compound (SMILES): CCSC(=N)Nc1ccccc1C(C)C.Cl
InChIKey: BCWHMAJKDZVUSP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 222.36, ALogP 3.91, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccc(O)cc2)C1
InChIKey: UIFOPYAHOAZBTB-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 280.28, ALogP -0.17, HBA 5, HBD 4, PSA 124.09, QED 0.6
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 6532 nM (pChEMBL 5.179999828338623)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc(C(=O)O)c2)C1
InChIKey: ZMGGJICQAYBEQE-FMJMIDLFSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 6
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.29, ALogP -0.17, HBA 5, HBD 4, PSA 141.16, QED 0.59
Compound (SMILES): CCSC(=N)Nc1ccc(Cl)cc1.Cl
InChIKey: RJWRPUVWTNKSCH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CCSC(=N)Nc1ccccc1Br.I
InChIKey: YDFSZUZHCYYKKS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 259.17, ALogP 3.55, HBA 2, HBD 2, PSA 35.88, QED 0.63
Compound (SMILES): CN(CCCl)C1CCc2c(ccc(O)c2O)C1.Cl
InChIKey: FXSSEVXOBNDHJP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 255.75, ALogP 2.13, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl
InChIKey: SUQKMUDGKJNIFL-XBEDPOHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 370.56, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(CC(=O)O)C1
InChIKey: UNUMMRRAZBKCKD-AQUVYCRNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for partial agonistic activity at Metabotropic glutamate receptor 2; Partial agonist
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 232.19, ALogP -1.99, HBA 5, HBD 4, PSA 141.16, QED 0.44
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2[N+](=O)[O-])C1
InChIKey: NASQFQUPWFWNSL-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.28, ALogP 0.04, HBA 6, HBD 3, PSA 147, QED 0.51
Compound (SMILES): CCSC(=N)Nc1cccc(C(=O)O)c1.I
InChIKey: FXKPYIQRNGXTBG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 224.28, ALogP 2.48, HBA 3, HBD 3, PSA 73.18, QED 0.54
Compound (SMILES): Br.CC(Br)CNC1CCc2cc(O)c(O)cc2C1
InChIKey: GMNDQSYESRTSJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the absence of GTP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.2, ALogP 2.33, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): CCSC(=N)Nc1ccc(N(C)C)cc1.I
InChIKey: HVMQTKDUFFLKBI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 223.34, ALogP 2.85, HBA 3, HBD 2, PSA 39.12, QED 0.61
Compound (SMILES): Br.COc1cccc2c1[C@]13CCN(CCc4ccccc4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: RZMPTMIOTXYHCQ-UUVYGOEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity by its ability to displace [3H]DAMGO from mu receptor in homogenates of guinea pig brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 405.54, ALogP 3.94, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCSC(=N)Nc1ccc(OC)cc1.I
InChIKey: ZCMJXSQLOPCBTM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): Cl.N#Cc1ccc(C2(C(=O)OCCN3CCC(c4ccccc4)CC3)CCCC2)cc1
InChIKey: FSDAVRUQJCVMEO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.54, ALogP 4.79, HBA 4, HBD 0, PSA 53.33, QED 0.65
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3)cccc12.Cl
InChIKey: GVBBOAYQCPFVTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.63, ALogP 1.62, HBA 5, HBD 3, PSA 134.12, QED 0.29
Compound (SMILES): Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: LUCIDVGHAILORA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 436.55, ALogP 5.22, HBA 5, HBD 0, PSA 72.68, QED 0.25
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2.Cl
InChIKey: XIEGSJAEZIGKSA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: HZANPJRAEGTQHK-WGMYLSDTSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 353.9, ALogP 4.56, HBA 3, HBD 2, PSA 50.41, QED 0.77
Compound (SMILES): Cl.O=C(OCCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: BUEYFUKKSZBTJD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 419.61, ALogP 6.09, HBA 3, HBD 0, PSA 29.54, QED 0.36
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCNCc3cccc(Cl)c3)c(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: YNTFQLOSDYMUIG-UXHRTOHASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.34, ALogP 5.21, HBA 3, HBD 2, PSA 50.41, QED 0.69
Compound (SMILES): Cl.Cl.Cl.Nc1ccccc1CN1C[C@@](N)(C(=O)O)C[C@@H]1C(=O)O
InChIKey: NHTYXLBLHDCXHS-PQZIMGEPSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 279.3, ALogP -0.29, HBA 5, HBD 4, PSA 129.88, QED 0.56
Compound (SMILES): CN(C(=O)Cc1cccc2ccccc12)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: BHAYISJZSMOOAG-PLDOVBROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for Opioid receptor kappa 1 affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin to suppress kappa binding.
Measurement: Ki = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 406.57, ALogP 4.41, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@H]1CCCC[C@@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-HLRBRJAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CNC(C)CCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1.Cl
InChIKey: KUEYATVMAXEAHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.7, ALogP 3.73, HBA 5, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): COc1ccc(C2(C(=O)OCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl
InChIKey: UGGQKLUAAVKOQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 407.55, ALogP 4.93, HBA 4, HBD 0, PSA 38.77, QED 0.61
Compound (SMILES): CC1c2cccc3cccc(c23)C1C(=O)N(C)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCNC1.Cl
InChIKey: CLEFVTXUBJNIAF-HWNWRKHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.6, ALogP 3.83, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CC(N)CCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1.Cl
InChIKey: FDNHKEWFKAYWHL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.67, ALogP 3.47, HBA 5, HBD 2, PSA 95.74, QED 0.51
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: AEKLMXRUIOUYQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 411.97, ALogP 5.57, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C/N=C(/N)NCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1.Cl
InChIKey: RRUDMVBBLPHEHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.66, ALogP 1.88, HBA 5, HBD 3, PSA 120.13, QED 0.28
Compound (SMILES): CC1c2cccc3cccc(c23)C1C(=O)N(C)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: OIUUCUYQBPDYSF-CJGCTQKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa affinity, determined with [3H]etorphine in the presence of excess unlabeled [D-Ala2-MePhe4-Glyol5]-enkephalin
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 432.61, ALogP 5.07, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC/N=C(/N)NCCCC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)N1CCCCC1.Cl
InChIKey: LFWASRBVEMQQOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against thrombin by Dixon method
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 502.69, ALogP 2.27, HBA 5, HBD 3, PSA 120.13, QED 0.26
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: PGPWZZMBPLDWRQ-YFUYRHFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 322.41, ALogP 4.15, HBA 3, HBD 0, PSA 46.38, QED 0.63
Compound (SMILES): CCCCN1CC[C@H]2c3cc(C)cc(C)c3CC[C@H]2C1.Cl
InChIKey: BALVWBVONWKHJT-KUGOCAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 271.45, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.Clc1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: YLRGCPYSRMEIFZ-YFUYRHFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 311.86, ALogP 4.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): C=CCCN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: ANSQQFGCBNAVCY-KPVRICSOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 241.38, ALogP 3.61, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: ZDIYKBZOTYHQHK-FOKFTXDMSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.92, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): Cl.c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: JEUYDZOHQFBNOM-VKLKMBQZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cl.Cl.O=C(C1CSC(c2cccnc2)N1)n1ccc2ccccc21
InChIKey: NTHIWYXXMHQZGN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.39, ALogP 3.08, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cl.O=C(OCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: XPSWGFQHDZBTNN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 405.58, ALogP 5.7, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCSC(=N)Nc1ccc(C)cc1.Cl
InChIKey: NBXVDKZOPFOYRP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 194.3, ALogP 3.09, HBA 2, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): CCSC(=N)Nc1ccc(C(=O)O)cc1.I
InChIKey: YQHKKFAHPVBHOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 224.28, ALogP 2.48, HBA 3, HBD 3, PSA 73.18, QED 0.54
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(CC3CC3)CC[C@@H]21
InChIKey: YDLVDINXGMEHIV-KPVRICSOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 241.38, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cl.Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccn2)C1
InChIKey: LNPGOXGRHDNCMT-BIPUAWRDSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 2
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 265.27, ALogP -0.48, HBA 5, HBD 3, PSA 116.75, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1.Cl
InChIKey: JUOSPDAEKZAGBH-UULHHVIKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.52, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: NUCMQCYPLNGWBS-XMHBETNISA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against recombinant human (neuronal nitric oxide synthase) n-NOS
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.87, ALogP 4.52, HBA 3, HBD 2, PSA 50.41, QED 0.86
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: GQPZPXMXRCAWNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.53, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cl.O=C(OCCN1CCN(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: OKKRNQKFSQYZIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 423.51, ALogP 3.77, HBA 6, HBD 0, PSA 75.92, QED 0.38
Compound (SMILES): CC(CO)(CO)NCc1ccc(-c2ccccc2)cc1.Cl
InChIKey: ARIHBQJAVXAJBX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.36, ALogP 2.19, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(C3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)CC[C@@H]21
InChIKey: XEODWOIMOQWEPM-RCRFHWMQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 321.51, ALogP 4.86, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: FKKNHABPQMDPNU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 426, ALogP 5.96, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCCN1CCC2=C(CCCc3ccccc32)C1.Cl
InChIKey: SZHJEUSKHDEKDV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 255.41, ALogP 4.28, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1
InChIKey: SMSRPLHXMCRBFM-OZYANKIXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 336.44, ALogP 4.19, HBA 3, HBD 0, PSA 46.38, QED 0.62
Compound (SMILES): COc1ccc2c(c1)[C@@H]1CCN(C)C[C@@H]1CC2.Cl
InChIKey: QRQIYQNRSXRAMS-DSHXVJGRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: LEFUFQVBGCZVEF-DSHXVJGRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 201.31, ALogP 2.67, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): Clc1ccc(Nc2nc(NCc3ccccc3)nc(N/N=C/c3ccccn3)n2)cc1
InChIKey: OIGXFUQKECSIRB-CVKSISIWSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 5999 nM (pChEMBL 5.21999979019165)
Descriptors: MW 430.9, ALogP 4.72, HBA 8, HBD 3, PSA 100.01, QED 0.27
Compound (SMILES): Cl.OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: WESWYMRNZNDGBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCCCC2)cc1.Cl
InChIKey: WYWQFOXJJHIHHO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated rat atria
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.52, ALogP 3.56, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CCC2)cc1.Cl
InChIKey: TVWVFSVEVLFPEZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated rat atria
Measurement: Kd = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 321.46, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated rat atria
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(-n2cnnn2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: UYDCUPIPQXAELR-OINVMNEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 364.45, ALogP 2.25, HBA 7, HBD 2, PSA 76.89, QED 0.7
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): Cl.O=C1C2C3C=CC(C4CC34)C2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: MMDRUNLZGTWXAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus (94%CI) from 12 to 17
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.02, ALogP 1.64, HBA 7, HBD 0, PSA 86.71, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCCN(C)C)cc3)[nH]c2n(CCC)c1=O.Cl
InChIKey: BVTCNCRRSMRDJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 490.63, ALogP 1.99, HBA 8, HBD 2, PSA 122.09, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCCN(C)C)cc3)[nH]c2n(CC=C)c1=O.Cl
InChIKey: MHHMKLKTKJXEHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine as radioligand
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.57, ALogP 1.16, HBA 8, HBD 2, PSA 122.09, QED 0.32
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIKey: BVWSVNCDPMDINY-FYZYNONXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: In vitro Beta-2 adrenergic receptor affinity in partially purified membrane fractions from canine lung tissue using [SH]dihydroalprenolol (4.5 nM)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 446.53, ALogP 1.65, HBA 8, HBD 3, PSA 114.71, QED 0.36
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c2c1-c1ccccc1CO2.Cl
InChIKey: UVNVRAJRJMPVOC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 4.92, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): CCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: UTZVDTKZPWGOPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): COc1ccc(CCN2CCN(c3ccccc3OC)CC2)cc1OCCc1ccccc1.Cl.Cl
InChIKey: YZLXABGNLIMUPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.59, ALogP 4.69, HBA 5, HBD 0, PSA 34.17, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1ccc(OCCc2ccccc2)c(O)c1.Cl
InChIKey: JJTNRONNGSDMES-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 4.68, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.Cl
InChIKey: BLWZNRYRJTVGIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.54, ALogP 5.24, HBA 4, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIKey: GTEXFPHAOXXODH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCCN(CCC)CCc1ccc(Cl)cc1OCCc1ccccc1.Cl
InChIKey: WCRYVSSKXIMLEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.94, ALogP 5.63, HBA 2, HBD 0, PSA 12.47, QED 0.52