lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: MGSNXYJVJSGMCK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes, at highest concentration of 7000 nM tested
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.62, ALogP 5.08, HBA 3, HBD 0, PSA 26.79, QED 0.49
Compound (SMILES): c1nc(CC2CCNC2)c[nH]1
InChIKey: YGGBVTGACIFVRB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 151.21, ALogP 0.56, HBA 2, HBD 2, PSA 40.71, QED 0.65
Compound (SMILES): c1nc(CCCC2CCCCN2)c[nH]1
InChIKey: UXYHRAYDBQKHHN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 193.29, ALogP 1.87, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-UFPGJGBJSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MMHUEYFGJWFVND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 312.37, ALogP 3.71, HBA 4, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: RPOZUIGORSHZLP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): Nc1ccc(OC(CCC(=O)C2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIKey: LKDDUCONRFBZBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.54, ALogP 5.79, HBA 4, HBD 1, PSA 55.56, QED 0.46
Compound (SMILES): Fc1ccccc1OC(CCN1CCN(c2nsc3ccccc23)CC1)c1ccccc1
InChIKey: GLTVVRJGWNLKEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.58, ALogP 5.77, HBA 5, HBD 0, PSA 28.6, QED 0.36
Compound (SMILES): CCCOS(N)(=O)=O
InChIKey: GGIUUCJLIYQRAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 139.18, ALogP -0.38, HBA 3, HBD 1, PSA 69.39, QED 0.58
Compound (SMILES): c1nc(CCC2CCCCN2)c[nH]1
InChIKey: PCDPTLHPAMRZIW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 179.27, ALogP 1.48, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): C=CCN1CCN(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: BZUGHJHEYULBOF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opioid receptor kappa 1, in guinea pig brain membranes.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): Cc1ccc(OC(CCN2CCc3cc(O)c(O)cc3C2)c2ccccc2)cc1
InChIKey: HKUBXLWNFDMFCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.97, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): Fc1ccccc1OC(CCN1CCN(c2noc3ccccc23)CC1)c1ccccc1
InChIKey: UUXHFPQOQYHMLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.51, ALogP 5.3, HBA 5, HBD 0, PSA 41.74, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(OC(CCN2CCN(c3nsc4ccccc34)CC2)c2ccccc2)c1
InChIKey: MXSLYDIPZRPFLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 6.65, HBA 5, HBD 0, PSA 28.6, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3c(cc2Cc2ccccc2)OCO3)cc1
InChIKey: FVTGEGACMCKYGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for the inhibition of human Prostaglandin G/H synthase 1 (COX-1) in human whole blood
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 367.43, ALogP 3.32, HBA 4, HBD 1, PSA 78.62, QED 0.77
Compound (SMILES): Cc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: ZDGAXVHTLHPERL-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 232.31, ALogP 2.02, HBA 3, HBD 2, PSA 77.29, QED 0.61
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccccc1C(F)(F)F)c1ccccc1)CC2
InChIKey: KCMGKHORSUDFCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.47, ALogP 5.69, HBA 4, HBD 2, PSA 52.93, QED 0.48
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccccc1F)c1ccccc1)CC2
InChIKey: JOXXZDLFMIOENC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.46, ALogP 4.81, HBA 4, HBD 2, PSA 52.93, QED 0.59
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3noc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: ORVYTAZBAFYYLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.55, ALogP 5.17, HBA 6, HBD 0, PSA 50.97, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccc(C)cc1)c1ccccc1)CC2
InChIKey: DHPPYIZBMXGBPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 = 324.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 417.55, ALogP 5.58, HBA 4, HBD 0, PSA 30.93, QED 0.48
Compound (SMILES): N=C(NCc1ccccc1)Nc1nc(-c2cc3ccccc3[nH]2)cs1
InChIKey: ZPFDTTGBHZESRW-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 31700 nM (pChEMBL 4.5)
Descriptors: MW 347.45, ALogP 4.43, HBA 3, HBD 4, PSA 76.59, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC2
InChIKey: MKSJGKFVKSOTMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.97, ALogP 5.93, HBA 4, HBD 0, PSA 30.93, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccccc1C(F)(F)F)c1ccccc1)CC2
InChIKey: PHROZENPFSAKEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 134.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 471.52, ALogP 6.29, HBA 4, HBD 0, PSA 30.93, QED 0.39
Compound (SMILES): O=C(CCC(Oc1ccccc1F)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1
InChIKey: PIUANXMLIAHKBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.51, ALogP 6.35, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): Clc1ccc(OC(CCN2CCc3ccccc3C2)c2ccccc2)cc1
InChIKey: LSWZNNNXBRUDRM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.92, ALogP 5.91, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1
InChIKey: AIBKIFHSQQYXLG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.06, ALogP 4.02, HBA 8, HBD 3, PSA 86.2, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)CN(CCC(Oc1ccccc1F)c1ccccc1)CC2
InChIKey: RZTIEZPCWCTIEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 207.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.51, ALogP 5.41, HBA 4, HBD 0, PSA 30.93, QED 0.49
Compound (SMILES): Fc1ccc(C(Oc2ccc(C(F)(F)F)cc2)C2CCCNC2)cc1
InChIKey: GGOSQACPTXPREV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.36, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1ccc(C(Oc2ccc(Cl)cc2)C2CCCNC2)cc1
InChIKey: AUZWJAMWJZUPHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 319.81, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): CCCCCOS(N)(=O)=O
InChIKey: VAINZAIPFWMLRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX.
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 167.23, ALogP 0.4, HBA 3, HBD 1, PSA 69.39, QED 0.6
Compound (SMILES): Brc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: KUIOPSYWAFBHNQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Ic1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: PKHVXHWHEHXEQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 393.27, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): COc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: NIEQCNAMYSYZMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: SNKMXSCMYMYPLC-JTHBVZDNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 459.6, ALogP 2.88, HBA 8, HBD 3, PSA 89.44, QED 0.45
Compound (SMILES): Fc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IRVFAMCTNGNNCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1
InChIKey: SZRMSHBRXJWBFG-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 of isolated guinea pig heart
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): N#Cc1ccc(OC(c2ccccc2)C2CCNCC2)cc1Cl
InChIKey: JSIYCDBIJAEPRS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 326.83, ALogP 4.33, HBA 3, HBD 1, PSA 45.05, QED 0.91
Compound (SMILES): c1ccc(C(Oc2cccc3ccccc23)C2CCNCC2)cc1
InChIKey: KPDJDJHGSVDTMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 317.43, ALogP 4.96, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): OCc1c[nH]c2ccccc12
InChIKey: IVYPNXXAYMYVSP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 147.18, ALogP 1.66, HBA 1, HBD 2, PSA 36.02, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1OC(c1ccccc1)C1CCNCC1
InChIKey: DHIPDLAIUJTKTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 315.84, ALogP 4.77, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: ZBGZSYCCKZNBEE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 315.84, ALogP 4.77, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Oc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XIXKAFCKTSVVDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Oc1ccc(OC(c2ccccc2)C2CCNCC2)cc1F
InChIKey: FISSKBXMXIRWRB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCOCC2)c1
InChIKey: NWYNYCVQSOJKSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 286.35, ALogP 4.37, HBA 2, HBD 0, PSA 18.46, QED 0.83
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCCC2)c1
InChIKey: OZZAAIZMMJPJOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.35, ALogP 5.14, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): Clc1ccc(OC(c2ccccc2)C2CCNCC2)cc1Cl
InChIKey: VWLINDDJWYYHPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 336.26, ALogP 5.11, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Oc1c(F)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IHEQKHFIMIWPDI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 301.36, ALogP 3.65, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Cc1c(F)cccc1OC(c1ccccc1)C1CCNCC1
InChIKey: IIHYGWAEWFAWJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
InChIKey: YMZCCBPYNXMWGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 315.39, ALogP 3.95, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): N#Cc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: QWSZHSIZDKBUPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 310.37, ALogP 3.82, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1ccc(OC(c2ccc(F)cc2)C2CCNCC2)cc1
InChIKey: BKMCJVJFHZWFHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1ccc(OC(c2ccc(Cl)cc2)C2CCNCC2)cc1
InChIKey: RHNJZLARQGOLRU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 319.81, ALogP 4.6, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): COc1ccc(-c2csc(N=C(N)N)n2)cc1
InChIKey: LFCQUNMSNZYLTF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.31, ALogP 1.72, HBA 4, HBD 2, PSA 86.52, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-PXIRGPTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against Guinea pig ileum smooth muscle
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(-c5ccccc5)cc4)CC3)ccc2s1
InChIKey: SYEUUCQERNUTBQ-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 of isolated guinea pig heart
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.67, ALogP 4.27, HBA 7, HBD 2, PSA 77.93, QED 0.35
Compound (SMILES): Clc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: XWKDJWUGOIMATK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: XYHKCYDTSYOWPV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 465.58, ALogP 2.85, HBA 8, HBD 3, PSA 89.44, QED 0.42
Compound (SMILES): N#Cc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: UPOLKOFRKCTCHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 292.38, ALogP 3.68, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): Fc1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: FDHPZDXAAGIHFC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
InChIKey: YZXYDKIBYWKPNU-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4 of isolated guinea pig heart
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.62, ALogP 3.22, HBA 7, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): Fc1ccc(OC(c2cccc(F)c2)C2CCNCC2)cc1
InChIKey: WOJRFFAVNBDVOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1ccc(C(Oc2cccc(F)c2)C2CCNCC2)cc1
InChIKey: YOVHXDLAHXZQHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.39, ALogP 4.25, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2C(C(=O)O)C1)N(C)C
InChIKey: BRXVFOPLSZGHJP-LBAQZLPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro antagonist activity against electrically induced smooth muscle contraction in MVD; No data
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.49, ALogP 2.69, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): CN1CCC(C(Oc2ccc(F)cc2)c2ccccc2)CC1
InChIKey: BQIQAOQZVFSJSL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 299.39, ALogP 4.29, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Fc1ccccc1OC(CCN1CCc2ccccc2C1)c1ccccc1
InChIKey: QKURRGIUBRBIHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 5.39, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Fc1ccc(C(Oc2ccccc2)C2CCCNC2)cc1
InChIKey: WATYOFIGBUAAFP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Oc1cc2c(cc1O)CN(CCC(Oc1ccc(Cl)cc1)c1ccccc1)CC2
InChIKey: SIFLOGBFKDRMCW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.91, ALogP 5.32, HBA 4, HBD 2, PSA 52.93, QED 0.54
Compound (SMILES): c1ccc(-c2ccc(OC(c3ccccc3)C3CCNCC3)cc2)cc1
InChIKey: VELBKSJBDNPDMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 5.47, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1
InChIKey: HDYBQLAEZFTWNQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.03, ALogP 3.36, HBA 8, HBD 3, PSA 89.44, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(O)=S)OC
InChIKey: AYKYANCQUONAPE-NRFANRHFSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Agonist activity at human LPA5 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 468.64, ALogP 6.03, HBA 5, HBD 2, PSA 85.22, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1NC12CC3CC(CC(C3)C1)C2)N(C)C
InChIKey: OVDWIKNLVIYBHX-LXPUVCQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro antagonist activity against electrically induced smooth muscle contraction in MVD
Measurement: Kd = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 501.72, ALogP 4.95, HBA 4, HBD 2, PSA 55.81, QED 0.59
Compound (SMILES): Ic1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: SYSNRBOWLLUVAY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 393.27, ALogP 4.41, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CCO)CC2)n1
InChIKey: FFIKIRZWTPILOL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro inhibition of transcriptional activation induced by 1 nM 17-beta estradiol in T47D cells expressing estrogen receptor alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 526.09, ALogP 3.07, HBA 9, HBD 3, PSA 100.88, QED 0.33
Compound (SMILES): Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
InChIKey: JBDGDEWWOUBZPM-XYPYZODXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 378.11, ALogP 3.19, HBA 3, HBD 3, PSA 58.28, QED 0.71
Compound (SMILES): CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C(=O)Nc2cccc(Cl)c2Cl)cc1)C(=O)O
InChIKey: YMWJDWJXIXITMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Agonist activity for murine PPAR delta receptor in transcriptional activation assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 581.9, ALogP 7.74, HBA 3, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIKey: HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 3.86, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LBZSZXCWZMZMBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): COc1ccc(OC(c2ccc(F)cc2)C2CCN(C(C)=O)CC2)cc1
InChIKey: FOLPBZAUAVVGMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.43, ALogP 4.21, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(OC(CC2CCNCC2)c2ccccc2)cc1
InChIKey: LGUCBGNHWADMDE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 311.43, ALogP 4.21, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): Fc1cccc(C(Oc2ccccc2F)C2CCNCC2)c1
InChIKey: CGFGPOSORWVEJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc(C(Oc2ccccc2)C2CCNCC2)cc1
InChIKey: PMJNNWMDEKOUDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Brc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: MCGNJPDUTMUJIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 346.27, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Fc1ccc(OC(CC2CCNCC2)c2ccccc2)cc1
InChIKey: UYEIFSRCFKHRRZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 299.39, ALogP 4.34, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: BCXQZFAVVLDMBN-XJUMNFRESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1120.36
Compound (SMILES): CCCCCC[Se](=O)(=O)CC(=O)C(F)(F)F
InChIKey: QWLJZMGMBXLORJ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 307.17
Compound (SMILES): CCCCCC[Se](=O)CC(=O)C(F)(F)F
InChIKey: QTOSDEKHSYHUAT-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 291.17
Compound (SMILES): CCCCCC[Se]CC(=O)C(F)(F)F
InChIKey: BMOVRSNYGHMRBE-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 275.17
Compound (SMILES): N#Cc1ccc(OC(CC2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: VWROIWGESBEGLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 324.4, ALogP 4.21, HBA 3, HBD 1, PSA 45.05, QED 0.9
Compound (SMILES): Fc1ccc(OC(CC2CCNCC2)c2ccc(F)cc2)cc1
InChIKey: LGLKNMBBSVRICE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.38, ALogP 4.47, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCCCCCSCC(=O)C(F)(F)F
InChIKey: JKYLDTTWQQEIHX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: In vitro inhibition of porcine carboxylesterase.
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 228.28, ALogP 3.43, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: SRWRECPRSPQRGZ-SLMGJGRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1230.26
Compound (SMILES): Fc1cc(F)cc(OC(c2ccccc2)C2CCNCC2)c1
InChIKey: LMQZPTBDMFOAIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.35, ALogP 4.08, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
InChIKey: SJPZXDLVLGJNJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B receptor by displacing [3H]serotonin radioligand in rat cerebral cortex
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 452.64, ALogP 4.43, HBA 5, HBD 0, PSA 40.95, QED 0.62
Compound (SMILES): Clc1cc(Cl)c(OCC#CI)cc1Cl
InChIKey: CTETYYAZBPJBHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.39, ALogP 4.42, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: GWXNFOIUHHZIIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 335.37, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: FRRHAEYBCSZQBN-KOMWQOKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1282.56
Compound (SMILES): Fc1ccc(OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: LTJYRADDZMINOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 285.36, ALogP 3.95, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccccc1OC(c1ccccc1)C1CCNCC1
InChIKey: TZHLJHGNWLZCFX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to the serotonin transporter (SERT) measured by displacement of [3H]paroxetine in male wistar rats
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 301.82, ALogP 4.46, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FRRHAEYBCSZQBN-FCDSTRJXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1282.56
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: CAZXDBJBVRZERN-ZLOGYFEASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1230.26
Compound (SMILES): c1ccc(-c2ccccc2OC(c2ccccc2)C2CCNCC2)cc1
InChIKey: FLGYYSHYPROZJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter (SERT) by displacement of [3H]paroxetine in male wistar rats
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 5.47, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1
InChIKey: ZMMPBZMELZHMIT-LBAUFKAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 245.37, ALogP 3.16, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Clc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIKey: LURXNRSWKKLLDE-KAYWLYCHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Ability to displace the binding of [125I]iodohistidyl-NKA to Tachykinin receptor 2 in hamster urinary bladder membranes was determined.
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 417, ALogP 5.72, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): CCc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: VAIWZWZRCSJKTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B receptor by displacing [3H]serotonin radioligand in rat cerebral cortex
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 394.56, ALogP 3.42, HBA 4, HBD 0, PSA 31.72, QED 0.75
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC1=O
InChIKey: SRWRECPRSPQRGZ-ZLOGYFEASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1230.26
Compound (SMILES): CCCCCC/C=C/CC(=O)N[C@H](CSc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIKey: GNHFIABSJRZERZ-IWXKUNQBSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Compound was tested for in vitro activity against S-phospholipase A2 (s-PLA2) isolated from human platelets
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 453.65, ALogP 6.25, HBA 3, HBD 2, PSA 66.4, QED 0.19
Compound (SMILES): CCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
InChIKey: CERMMWURJWEJSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B receptor by displacing [3H]serotonin radioligand in rat cerebral cortex
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.62, ALogP 4.04, HBA 5, HBD 0, PSA 40.95, QED 0.62
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UBXOOTKAVKDGCQ-ZLOGYFEASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1120.36
Compound (SMILES): C[C@H](c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: UBXOOTKAVKDGCQ-SLMGJGRXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity at human Somatostatin receptor type 3 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1120.36
Compound (SMILES): Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)ccc1CN1CCCCC1=O
InChIKey: MCPAGVLBVBGILQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B receptor by displacing [3H]serotonin radioligand in rat cerebral cortex
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 400.95, ALogP 3.51, HBA 4, HBD 0, PSA 31.72, QED 0.77