lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Sc2ccccc2NC2=NCCN2)cc1
InChIKey: FLZNOMBPCFVWRM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.4, ALogP 3.22, HBA 5, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3cc(F)ccc32)CC1
InChIKey: CLGQIPWZJWVAIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 405.52, ALogP 4.51, HBA 3, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2ccc3ccccc32)CC1
InChIKey: IVYZQDZPOPPIIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 387.53, ALogP 4.37, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): c1cc(Sc2ccc3c(c2)OCCO3)ccc1NC1=NCCN1
InChIKey: AWTBKMBUUHOYAF-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.41, ALogP 2.98, HBA 6, HBD 2, PSA 54.88, QED 0.91
Compound (SMILES): COc1ccc(OC)c(Sc2ccc(NC3=NCCN3)cc2)c1
InChIKey: WJGLKANVRMMWPC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.43, ALogP 3.23, HBA 6, HBD 2, PSA 54.88, QED 0.88
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain membrane by liquid scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccccc2)CC1
InChIKey: MNVGCGWAAOGMBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 364.49, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Fc1cccc(N2CCNCC2)c1
InChIKey: KIFCSMQTGWVMOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 180.23, ALogP 1.24, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): N#Cc1ccccc1N1CCNCC1
InChIKey: FRICBZWJFIRJOB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 187.25, ALogP 0.97, HBA 3, HBD 1, PSA 39.06, QED 0.71
Compound (SMILES): CCc1ccccc1N1CCNCC1
InChIKey: LMQFWBCKQMNEEH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 190.29, ALogP 1.66, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 287.22, ALogP -0.05, HBA 7, HBD 3, PSA 136.38, QED 0.65
Compound (SMILES): c1cc(SC2CCCCC2)ccc1NC1=NCCN1
InChIKey: FARQPAAOAHDFGL-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 275.42, ALogP 3.48, HBA 4, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): Fc1ccccc1N1CCNCC1
InChIKey: IVTZRJKKXSKXKO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 180.23, ALogP 1.24, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: YMNXNKSMJMDKPY-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.48, ALogP 2.58, HBA 6, HBD 3, PSA 82.59, QED 0.76
Compound (SMILES): COc1ccc(Sc2ccc(NC3=NC(C)CN3)cc2)cc1
InChIKey: SDALBNXTTYMPSX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.43, ALogP 3.61, HBA 5, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): COc1ccc(Sc2ccc(C3=NCCN3)cc2)cc1
InChIKey: UENJDYCHPVSUDK-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 284.38, ALogP 3.2, HBA 4, HBD 1, PSA 33.62, QED 0.94
Compound (SMILES): COc1ccc(Sc2ccc(CC3=NCCN3)cc2)cc1
InChIKey: RYRUEQXYBTUZSX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 298.41, ALogP 3.39, HBA 4, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): COc1ccc(Sc2ccc(NC3=NCCCN3)cc2)cc1
InChIKey: SUHUGKVYERTBOD-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.43, ALogP 3.61, HBA 5, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): COc1ccc(-c2ccc(NC3=NCCN3)cc2)cc1
InChIKey: DPMNXUMBLNIHFU-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 2.73, HBA 4, HBD 2, PSA 45.65, QED 0.9
Compound (SMILES): COc1ccc(N(C)c2ccc(NC3=NCCN3)cc2)cc1
InChIKey: RQTFZZMYMVELQT-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 296.37, ALogP 2.83, HBA 5, HBD 2, PSA 48.89, QED 0.91
Compound (SMILES): Clc1ccc(Sc2ccc(CNC3=NCCN3)cc2)cc1
InChIKey: GGANPOIMMZVOPC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.85, ALogP 3.54, HBA 4, HBD 2, PSA 36.42, QED 0.91
Compound (SMILES): COc1ccc(Sc2ccc(NC3=NCCCCN3)cc2)cc1
InChIKey: OQCAPGRMAFQKAM-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 327.45, ALogP 4, HBA 5, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O
InChIKey: XUGWUUDOWNZAGW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67689 nM (pChEMBL 4.169000148773193)
Descriptors: MW 263.26, ALogP -1.4, HBA 8, HBD 4, PSA 130.31, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(NC3=NCCN3)cc2)cc1
InChIKey: JTFGFQONDDYRKW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.4, ALogP 1.9, HBA 6, HBD 2, PSA 79.79, QED 0.89
Compound (SMILES): COc1cccc(Sc2ccc(NC3=NCCN3)cc2)c1
InChIKey: ZNFYGSFZBWVQHF-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.4, ALogP 3.22, HBA 5, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): COc1ccccc1Sc1ccc(NC2=NCCN2)cc1
InChIKey: GGFYZXJLWFDDFX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.4, ALogP 3.22, HBA 5, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: LUSDMLFDKABULZ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 314.37, ALogP 3.12, HBA 6, HBD 2, PSA 79.56, QED 0.67
Compound (SMILES): Cc1ccc(OC2CCN(CCN3CCCc4ccccc4C3=O)CC2)cc1
InChIKey: RUASDIGOQCCMGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 378.52, ALogP 3.93, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: ZEPGFLMTNATXHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 398.93, ALogP 4.27, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): O=C(O)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: CGEBRDJCQDVYMW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 2.91, HBA 5, HBD 3, PSA 73.72, QED 0.81
Compound (SMILES): COc1ccc(Sc2ccc(NC3=NC(C)(C)CN3)cc2)cc1
InChIKey: HWPMWAPHWGWUIX-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.45, ALogP 4, HBA 5, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: ZJZWZRUFZGPXBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 405.5, ALogP 3.32, HBA 5, HBD 0, PSA 58.69, QED 0.67
Compound (SMILES): Nc1ncnc2c1ncn2CCOCP(=O)(O)O
InChIKey: SUPKOOSCJHTBAH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 273.19, ALogP -0.44, HBA 7, HBD 3, PSA 136.38, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: QDTNJAYLSJACEQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 363.44, ALogP 4.5, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: ZCMJTMRUBOCGSY-XYOKQWHBSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration that cause a 50% inhibition in tubulin assembly as measured by an increase in turbidity using microtubule assembly assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.39, ALogP 3.71, HBA 6, HBD 1, PSA 74.22, QED 0.6
Compound (SMILES): COc1ccccc1C1CCN(CC2CCc3ccccc3C(=O)C2)CC1
InChIKey: CDERSZAVJZTQTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 363.5, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CC(C)c1ccccc1N1CCNCC1
InChIKey: JQQVFOBGUYOMQP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Activity in radioreceptor binding assay by using [3H]-5-HT radioligand against Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 204.32, ALogP 2.22, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): Clc1ccccc1N1CCNCC1
InChIKey: PWZDJIUQHUGFRJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity determined in radioreceptor binding assay by using [3H]SCH-23390 radioligand against dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: CXCFEQQKTMRLKW-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.44, ALogP 3.39, HBA 6, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: IKMOZUDCUBMIRL-FNORWQNLSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): O=C1c2ccccc2CCCC1CCN1CCC(Oc2ccccc2)CC1
InChIKey: IPORBYPROLXTGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.5, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
InChIKey: IFHZUAXQKZPJMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 394.49, ALogP 3.81, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c1
InChIKey: AJMWJDGKNKNYEW-WYMLVPIESA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Tested for inhibition of polymerization of tubulin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 325.41, ALogP 4.06, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): c1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: MENZUKGXKJRRNB-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.37, ALogP 3.21, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): Clc1cccc(Cl)c1Sc1ccc(NC2=NCCN2)cc1
InChIKey: MDGDIDMEPMVPKI-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.26, ALogP 4.52, HBA 4, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): COc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: UOOXLFWNTJCBFC-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 299.4, ALogP 3.22, HBA 5, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: GYYRMJMXXLJZAB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRA2A
Measurement: IC50 = 2680.46 nM (pChEMBL 5.570000171661377)
Descriptors: MW 309.41, ALogP 3.44, HBA 4, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): Cc1ccccc1OC1CCN(CCC2CCCc3ccccc3C2=O)CC1
InChIKey: VXTXSWDRLBKEAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 377.53, ALogP 5.06, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1
InChIKey: KOTITFQGTVUMBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 422.5, ALogP 3.61, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CCCCc1cn([C@H]2[C@H](C)CCC[C@@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIKey: GBXQWPCVQAHRBS-WAQNLRHXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 485.64, ALogP 5.28, HBA 7, HBD 1, PSA 94.28, QED 0.37
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2Cc2ccccc2-1
InChIKey: WDGNSQUDIFRDFN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 360.46, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.56
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccccc1)C(=O)O
InChIKey: YLCQPNQDJHQTGJ-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Concentration which causes 50% reduction in receptor binding affinity against Ionotropic glutamate receptor ionotropic kainate using [3H]-kainic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.24, ALogP 1, HBA 5, HBD 3, PSA 109.58, QED 0.74
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2
InChIKey: SJGFLRLQFAWIKZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.39, ALogP 3.54, HBA 2, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): CC(=O)NCCc1c2n(c3ccc(Cl)cc13)Cc1ccccc1-2
InChIKey: HYTINUZZRXFLRJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 324.81, ALogP 4, HBA 2, HBD 1, PSA 34.03, QED 0.61
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: JGVTZQYRMQWZQO-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.34, HBA 6, HBD 0, PSA 63.22, QED 0.59
Compound (SMILES): Cc1ccccc1N1CCNCC1
InChIKey: WICKLEOONJPMEQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 176.26, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CCCCCCc1c(O)noc1C[C@H](N)C(=O)O
InChIKey: OKJBLHIYOWSQDJ-VIFPVBQESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.3, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-DNJOTXNNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): Clc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: XBWWFMWPJCKVEN-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.82, ALogP 3.86, HBA 4, HBD 2, PSA 36.42, QED 0.9
Compound (SMILES): CC/N=C(\N)Nc1ccc(Sc2ccc(Cl)cc2)cc1
InChIKey: ZIJLCEOYEUOLNB-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.83, ALogP 4.24, HBA 2, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): CC/N=C(\NCC)Nc1ccc(Sc2ccc(OC)cc2)cc1
InChIKey: IEGQNJNPMNUPTJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 329.47, ALogP 4.24, HBA 3, HBD 2, PSA 45.65, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c1n2CCCc2ccccc2-1
InChIKey: YUAFEPINEYDDKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 348.45, ALogP 3.94, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: QAQLYIRXFCWTPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 404.51, ALogP 3.47, HBA 5, HBD 1, PSA 61.6, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(N2CCNCC2)c1
InChIKey: KKIMDKMETPPURN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 230.23, ALogP 2.12, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COc1ccc(Sc2ccc(C(=N)N)cc2)cc1
InChIKey: GIZPXGUVGZCEHV-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.35, ALogP 3.13, HBA 3, HBD 2, PSA 59.1, QED 0.65
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)CCc1ccccc1-2)C1CCC1
InChIKey: FJXNRHKWTUEPTK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 344.46, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): Cc1cc([C@@H]2CCCN2C)on1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding potency for Nicotinic acetylcholine receptor alpha-7 (rat brain)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 166.22, ALogP 1.75, HBA 3, HBD 0, PSA 29.27, QED 0.64
Compound (SMILES): CCCc1ccccc1N1CCNCC1
InChIKey: FHIDPEUFJOUCRS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 204.32, ALogP 2.05, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): CCCCc1ccccc1N1CCNCC1
InChIKey: XJZVCNGBKRTGFO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 218.34, ALogP 2.44, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CCOc1ccccc1N1CCNCC1
InChIKey: FBQIUSDQWOLCNY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 206.29, ALogP 1.49, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CC/N=C(\N)Nc1ccc(Sc2ccc(OC)cc2)cc1
InChIKey: KPYZSIZJXJXJNF-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.42, ALogP 3.59, HBA 3, HBD 2, PSA 59.64, QED 0.65
Compound (SMILES): CC/N=C(\N)NCc1ccc(Sc2ccc(Cl)cc2)cc1
InChIKey: BLIVNBAXZXXNGZ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.86, ALogP 3.92, HBA 2, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of of human TREK1 expressed in whole COS cells assessed as reduction in channel currents
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCNCC1
InChIKey: QJULELIONYLITF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 220.32, ALogP 1.88, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CC(C)Oc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: FIFRYNRCBPJZBZ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 327.45, ALogP 4, HBA 5, HBD 2, PSA 45.65, QED 0.87
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2
InChIKey: SIJMNWHGPOVPLN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.45, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JYOGXGMOSXSRMV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.56, ALogP 4.69, HBA 6, HBD 1, PSA 81.39, QED 0.4
Compound (SMILES): CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIKey: MIKRUZGZQMVMAG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 431.54, ALogP 4.08, HBA 7, HBD 1, PSA 94.28, QED 0.41
Compound (SMILES): CN1CCC[C@@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro inhibition of [3H]-Cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2 at 100 uM
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CCOc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: QAHSEJULLHLLNG-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.43, ALogP 3.61, HBA 5, HBD 2, PSA 45.65, QED 0.89
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1
InChIKey: LSWRLJBFCSSIGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 334.42, ALogP 3.75, HBA 3, HBD 1, PSA 43.26, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2ccc(NC3=NCCN3)cc2)cc1
InChIKey: SZVRYTAEZWLEJP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 295.34, ALogP 2.3, HBA 5, HBD 2, PSA 62.72, QED 0.85
Compound (SMILES): COc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: LTUAWAFNHHSHLF-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 281.36, ALogP 2.66, HBA 4, HBD 2, PSA 45.65, QED 0.91
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1ccc(Oc2ccc(NC3=NCCN3)cc2)cc1
InChIKey: DEXOBIIOQGEGBP-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards prostacyclin receptor on rat NG-108-15 neuroblastoma cells, using [3H]iloprost as a radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.33, ALogP 2.86, HBA 5, HBD 2, PSA 54.88, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(CCN2CCCc3ccccc3C2=O)CC1
InChIKey: LFTBPJZZBDUQEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 410.95, ALogP 4.32, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CCC1
InChIKey: QOHNNZMJRQJDJV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.49, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CC1
InChIKey: RAODIKBVAJWZCA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 344.46, ALogP 4.32, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CCC(=O)NCCc1c2n(c3ccccc13)CCc1ccccc1-2
InChIKey: KPTVGTVZFPGOHS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 318.42, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=C1CC(CN2CCC(Oc3ccccc3)CC2)CCc2ccccc21
InChIKey: YNBYFGHFHOUMSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 349.47, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1
InChIKey: HUSPVSHYDMZKFD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 3.87, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: HOFGTYCLOKDAES-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.42, ALogP 3.44, HBA 6, HBD 2, PSA 80.04, QED 0.61
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)/C(=C\c1ccncc1)C2=O
InChIKey: QMWQUOJVPMTHBL-UYRXBGFRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental microsome cytochrome P450 19A1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.38, ALogP 4.49, HBA 4, HBD 0, PSA 48.42, QED 0.66
Compound (SMILES): O=C1CC(c2ccccc2)Oc2ccccc21
InChIKey: ZONYXWQDUYMKFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 224.26, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-IBGZPJMESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1CCC(=O)O
InChIKey: BXGGDUROFFZTOJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.4, ALogP 3.89, HBA 4, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1
InChIKey: IYCDWLAUDJBQJO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 388.51, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.66
Compound (SMILES): CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIKey: ZPUYCRYADASOHO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.4, ALogP 4.06, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OCC)cc13)CCCc1ccccc1-2
InChIKey: LVVTVHRBOLZRJU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.53, ALogP 5.11, HBA 3, HBD 1, PSA 43.26, QED 0.61
Compound (SMILES): O=C1/C(=C\c2ccncc2)C(c2ccccc2)Oc2ccccc21
InChIKey: YQBABXZFWNTIHJ-NBVRZTHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental microsome cytochrome P450 19A1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 313.36, ALogP 4.48, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): N#Cc1cc2c(cc1[N+](=O)[O-])=NC(=O)C(=O)N=2
InChIKey: IAWXTSMHXFRLQR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity at glycine co-agonist site of rat NMDA receptor
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.14, ALogP -1.23, HBA 5, HBD 0, PSA 125.79, QED 0.34
Compound (SMILES): C[C@H](CCc1nccn1C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIKey: ISBKHZNCKMNSDC-XKWTWVPISA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z2Z8
Assay: Compound was tested for the inhibition of delta24-sterol reductase
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.73, ALogP 7.1, HBA 3, HBD 1, PSA 38.05, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(c1ccccc1)/C(=C/c1ccncc1)C2=O
InChIKey: QMWQUOJVPMTHBL-CPNJWEJPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental microsome cytochrome P450 19A1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.38, ALogP 4.49, HBA 4, HBD 0, PSA 48.42, QED 0.66
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of cytochrome P450 19A1 Aromatase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CC[C@@H]2CCOc3cccc1c32
InChIKey: NXQMDHCUAYGGFA-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(O)oc2c1
InChIKey: CNKACCQCBCIPTI-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 366.46, ALogP 4.14, HBA 5, HBD 1, PSA 58.73, QED 0.71
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)OCC2
InChIKey: OCEYWZYUHMZFIR-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 351.49, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1
InChIKey: MKKMTLJJZXKVQU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of HL-60 cell adhesion to purified ICAM-1 by LFA-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.45, ALogP 3.69, HBA 6, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OCC)cc13)Cc1ccccc1-2
InChIKey: WQPZDBLTIVLBKS-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.47, ALogP 4.53, HBA 3, HBD 1, PSA 43.26, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)c(CCNC(=O)CC)c1n2Cc2ccccc2-1
InChIKey: WEZWICCILFMSRN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): C[C@H](CCc1ncc[nH]1)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
InChIKey: AUDPHZXRKNUGBV-CEEWSLAOSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z2Z8
Assay: Compound was tested for the inhibition of delta24-sterol reductase
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.7, ALogP 7.09, HBA 2, HBD 2, PSA 48.91, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1cc(C(=O)c2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIKey: JVLVPDGBAKPJKX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 782.92, ALogP 8.63, HBA 13, HBD 0, PSA 174.87, QED 0.14
Compound (SMILES): CC(=O)OCn1c([S+]([O-])Cc2ccccn2)nc2ccccc21
InChIKey: DXEBEBRFBVATNJ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 2.26, HBA 6, HBD 0, PSA 80.07, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1
InChIKey: WUEZMAPOIUWNBE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.48, ALogP 4.33, HBA 3, HBD 1, PSA 43.26, QED 0.72
Compound (SMILES): CC(=O)NCCc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: LMEAPMOUSUWWKF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 290.37, ALogP 3.35, HBA 2, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12
InChIKey: NKYYDZOPTBYOLZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity to adrenergic alpha-2A receptor in Sprague-Dawley rat cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.97, ALogP 4.23, HBA 7, HBD 0, PSA 67.4, QED 0.43
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CO)cc1
InChIKey: ITJCKQTXCLGXHE-SFHVURJKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/ABL1 (unknown origin) expressed in mouse 32D cells assessed as BCR-ABL1-mediated cell proliferation
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 293.45, ALogP 3.68, HBA 3, HBD 2, PSA 55.48, QED 0.61