lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: FVYWKSILOCXXSF-YPPOKKNRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 466.45, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
InChIKey: IYZADDRKJJQSHU-NXAZAZMDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.59, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN1CCCC(C2CCC(C)CC2)C1.Cl
InChIKey: VEZPDTDPAJZQPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CCCC(C2CCCC(C)C2)C1.Cl
InChIKey: QBGKRLIXQFIXKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccccc1)C2.Cl
InChIKey: JNGCRMUNHHXVQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 460.06, ALogP 7.49, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): CCCN1CCCC(c2ccccc2C)C1.Cl
InChIKey: IGRUNYOHRLPRPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN1CCCC(C2CCCCC2)C1.Cl
InChIKey: KCYYJMBGUPDGOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.38, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2)C1.Cl
InChIKey: KRWLIMACVFTUBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: YUKARLAABCGMCN-PKLMIRHRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cl.O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: SNGGBKYQZVAQKA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.Cl
InChIKey: JKLZWXDQKZMGDM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 3.01, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CNC1CC(c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: OZNMRISTTDITKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 291.32, ALogP 4.5, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: BNJPDABFHZPRHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 21331.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CNC1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: TZEKCMDUGMIYRX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 259.3, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: HTDUITIECWAOFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 255.34, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN(CCC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: UAEXDORTSWNSKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.34, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: ZPWAKSBTYPRABT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: PWTQREHTJFEOPR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CNC1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: RMRIARHPQQJAPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 223.32, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCCC3)c3ccccc32)cc1Cl
InChIKey: OUECGJRXTBWOQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 346.3, ALogP 6.06, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OEMHKMRPAWLAHX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: VDFJLEHMPGWECD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC(=N)SCC)cc1.I
InChIKey: OBEMJCMXFQUDGP-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 = 1600 nM (pChEMBL 5.800000190734863)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 302.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CCSC(=N)Nc1ccccc1.I
InChIKey: MDGDHIMLZYCSAG-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 180.28, ALogP 2.79, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): CNC1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: CSAKUHPHIGANOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 241.31, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
InChIKey: XLZKLVNMMRJDGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.33, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCSC(=N)Nc1ccccc1OC.Cl
InChIKey: QGSWJXFSRSRYDE-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 = 170 nM (pChEMBL 6.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.54, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCSC(=N)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: FFOZXLBKOCIFRG-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1c[nH]c3ccccc13)CC2
InChIKey: DEJKGAVQDALKDV-RRABGKBLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(C(C)C)cc1.Cl
InChIKey: NKPKTWWIRCLACA-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 = 330 nM (pChEMBL 6.480000019073486)
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): Cl.O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: RFNDJIOAJUUESQ-VRTOBVRTSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding activity against human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 100 nM (pChEMBL 7)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CCSC(=N)Nc1ccncc1.F
InChIKey: WPLIKHOGMJMKQO-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 = 800 nM (pChEMBL 6.099999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 6
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCSC(=N)Nc1ccc(Cl)cc1.Cl
InChIKey: RJWRPUVWTNKSCH-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 = 140 nM (pChEMBL 6.849999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.17, ALogP 3.55, HBA 2, HBD 2, PSA 35.88, QED 0.63
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 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 370.56, ALogP 4.87, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CCSC(=N)Nc1cccc(C(=O)O)c1.I
InChIKey: FXKPYIQRNGXTBG-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 224.28, ALogP 2.48, HBA 3, HBD 3, PSA 73.18, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(N(C)C)cc1.I
InChIKey: HVMQTKDUFFLKBI-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 = 1400 nM (pChEMBL 5.849999904632568)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity by its ability to displace [3H]-U-69,593 from kappa receptor in homogenates of guinea pig brain
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: HZANPJRAEGTQHK-WGMYLSDTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human Inducible nitric oxide synthase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 353.9, ALogP 4.56, HBA 3, HBD 2, PSA 50.41, QED 0.77
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human Inducible nitric oxide synthase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.34, ALogP 5.21, HBA 3, HBD 2, PSA 50.41, QED 0.69
Compound (SMILES): CC1c2cccc3cccc(c23)C1C(=O)N(C)[C@H]1CCC2(CCCO2)C[C@@H]1N1CCCC1.Cl
InChIKey: OIUUCUYQBPDYSF-CJGCTQKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the opioid receptor delta affinity
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.61, ALogP 5.07, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: ZDIYKBZOTYHQHK-FOKFTXDMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human Inducible nitric oxide synthase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.92, ALogP 4.95, HBA 3, HBD 2, PSA 50.41, QED 0.71
Compound (SMILES): CCSC(=N)Nc1ccc(C)cc1.Cl
InChIKey: NBXVDKZOPFOYRP-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 194.3, ALogP 3.09, HBA 2, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): Cl.Cl.NC1=Nc2cc(CNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12
InChIKey: NUCMQCYPLNGWBS-XMHBETNISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human Inducible nitric oxide synthase
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 339.87, ALogP 4.52, HBA 3, HBD 2, PSA 50.41, QED 0.86
Compound (SMILES): Cl.Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1.Cl
InChIKey: CHDPSNLJFOQTRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Cl.NNc1nncc2ccccc12
InChIKey: ZUXNZUWOTSUBMN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 160.18, ALogP 0.92, HBA 4, HBD 2, PSA 63.83, QED 0.48
Compound (SMILES): CCCN(CCC)CCCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: UTZVDTKZPWGOPU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration against radioligand [3H]PCP binding to PCP site of N-methyl-D-aspartate glutamate receptor in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.37, HBA 3, HBD 0, PSA 21.7, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1cccc(OC)c1OCCc1ccccc1.Cl
InChIKey: GTEXFPHAOXXODH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration against radioligand [3H]PCP binding to PCP site of N-methyl-D-aspartate glutamate receptor in rat
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl.Cl
InChIKey: VGFPFAMPVJQNNO-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Concentration required to effect a 50% relaxation of ferret detrusor basal tone
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 407.89, ALogP 3.24, HBA 6, HBD 3, PSA 88.02, QED 0.52
Compound (SMILES): CN1CCN2c3ccccc3Cc3ccccc3C2C1.Cl
InChIKey: YNPFMWCWRVTGKJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.37, ALogP 3.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@H]1C.Cl
InChIKey: GOUBEDQIDSPDQA-CACIRBSMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro Inhibitory activity tested at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Br.CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C
InChIKey: OMGYZMRQMBFFAT-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity tested in vitro at 5-hydroxytryptamine 1A receptor binding site in rat
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O.Cl
InChIKey: CJTZJGWSEMBJED-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Tested for antagonist concentration required to inhibit specific binding of [125I]leuprorelin to monkey Leutinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: VQSAFQZSRQDIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.Cl
InChIKey: NBYGGAIQFQJQJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1.Cl.Cl
InChIKey: ZGTRSGUZMFESOL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]- MRE 308F20 binding from human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.39, ALogP 0.6, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccccc21.Cl
InChIKey: XZZXIYZZBJDEEP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.42, ALogP 3.88, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): C#CCOC(=O)C1CN=CNC1.Cl
InChIKey: JWROAMHWGYSSMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 166.18, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.Cl.Cl
InChIKey: NIBOMXUDFLRHRV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): Cl.Cn1cc(CCC2CCNCC2)c2ccccc21
InChIKey: GVMXNGBYWPGZDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.37, ALogP 3.11, HBA 2, HBD 1, PSA 16.96, QED 0.87
Compound (SMILES): CN1CCC(CCc2cn(C)c3ccccc23)CC1.Cl
InChIKey: WTIZKXLAZBMALW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.39, ALogP 3.45, HBA 2, HBD 0, PSA 8.17, QED 0.82
Compound (SMILES): Br.Br.CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: HGHHFIABFLTLCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2C receptor expressed in 3T3 cells using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): CCCC1CCCCC(N)=N1.Cl
InChIKey: LNAFEIMDSUXGKI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 154.26, ALogP 2.09, HBA 2, HBD 1, PSA 38.38, QED 0.65
Compound (SMILES): CC1CCN=C(N)CC1.Cl
InChIKey: MPUMTNHNSVOBJS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIKey: XDVTUCPWTBAABN-UTONKHPSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity towards 5-HT1D alpha receptor by using [3H]5-HT as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): Cl.NC1=NCCCCC1
InChIKey: QYMDLBQFLKOPGW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CCC1CCCCN=C1N.Cl
InChIKey: JAYRIVWAKATUQZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C=CCC1CCCCC(N)=N1.Cl
InChIKey: KSSBLKZMYPTJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: The ability of compound to inhibit mouse Inducible nitric oxide synthase in LPS stimulated mouse RAW cells was determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCCN)nn3C)[nH]c2n(CCC)c1=O.Cl
InChIKey: DKOPIZMDPYEJLD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity of compound for displacement of specific [3H]MRE3008-F20 binding at human A3 receptors expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 0.78, HBA 9, HBD 3, PSA 145.62, QED 0.47
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.O=C(c1ccncc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: YHLIANIUQRLCCV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.53, ALogP 3.23, HBA 6, HBD 2, PSA 113.43, QED 0.28
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: YTPHNZMVACGXHO-APTPAJQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCCN1CCCC(c2ccccc2)C1.Cl
InChIKey: HUSUPDDKKNANEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4/beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced activity by FLIPR membrane potential blue assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: FVYWKSILOCXXSF-YPPOKKNRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.45, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
InChIKey: IYZADDRKJJQSHU-NXAZAZMDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 411.59, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN1CCCC(C2CCC(C)CC2)C1.Cl
InChIKey: VEZPDTDPAJZQPZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CCCC(C2CCCC(C)C2)C1.Cl
InChIKey: QBGKRLIXQFIXKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CCCC(c2ccccc2C)C1.Cl
InChIKey: IGRUNYOHRLPRPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN1CCCC(C2CCCCC2)C1.Cl
InChIKey: KCYYJMBGUPDGOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 209.38, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2)C1.Cl
InChIKey: KRWLIMACVFTUBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: YUKARLAABCGMCN-PKLMIRHRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cl.O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: SNGGBKYQZVAQKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards dopamine receptor D1 in calf striatum
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: BNJPDABFHZPRHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CNC1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: TZEKCMDUGMIYRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 259.3, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: HTDUITIECWAOFD-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 255.34, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN(CCC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: UAEXDORTSWNSKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 362.34, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: ZPWAKSBTYPRABT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67