lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2Cc1ccccc1
InChIKey: BQHYHGXYIOWFJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.92, ALogP 3.86, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DWFVMTJWYLYAQR-IBGZPJMESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 2.63, HBA 8, HBD 4, PSA 146.04, QED 0.08
Compound (SMILES): O=C1CC(CN2CCN(c3ccccn3)CC2)Cc2sccc21
InChIKey: JCHGHOIRBKRLFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2B receptor of Rat stomach fundus
Measurement: Kd = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 327.45, ALogP 2.71, HBA 5, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCOCc2ccccc2)c(C(=O)SCC)c1CCC
InChIKey: MLZASNZDHXCTSB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.68, ALogP 6.92, HBA 6, HBD 0, PSA 65.49, QED 0.19
Compound (SMILES): CSCCNS(=O)(=O)c1ccc(N/N=C(\S)N2CCC[C@@H]2C(=O)NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DWFVMTJWYLYAQR-LJQANCHMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.7, ALogP 2.63, HBA 8, HBD 4, PSA 146.04, QED 0.08
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: JGDQTUYVDMVTLR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.61, ALogP 6.1, HBA 4, HBD 0, PSA 15.71, QED 0.3
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4s3)CC2)c2ccccc2)cc1
InChIKey: OFISADYWEOBLPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.63, ALogP 5.83, HBA 4, HBD 0, PSA 15.71, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: DGCVIJKIYVPQOI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.56, ALogP 5.37, HBA 3, HBD 1, PSA 31.5, QED 0.38
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: RFFULCJLCNPMMP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 425.58, ALogP 5.09, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccccc2)cc1
InChIKey: OWRMIHVAOORXAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
InChIKey: HPSUBMDJBRNXKK-BDQAORGHSA-M
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.37, ALogP 1.6, HBA 6, HBD 3, PSA 112.65, QED 0.51
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: SBTDJHOMUMWMRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.54, ALogP 5.63, HBA 4, HBD 0, PSA 28.85, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: WYPGDIUNVVQDKO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.54, ALogP 4.76, HBA 4, HBD 1, PSA 44.39, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XFEZGNQTHVDGQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCF)c1CCC
InChIKey: VXDBVCLWDJPKCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 417.55, ALogP 5.67, HBA 5, HBD 0, PSA 56.26, QED 0.47
Compound (SMILES): CCCc1c2c(nc(-c3ccccc3)c1C(=O)OCC)CCSC2=O
InChIKey: YSNBDPJLNZJYOS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: VCHSJEANIBYJLS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.58, ALogP 4.44, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccccc2)cc1
InChIKey: LZIOWZFBJQHWNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 420.62, ALogP 5.1, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: FNQVTBNCYVCVGY-DUXPYHPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 449.55, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WOASQHJMSWRIGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4n3)CC2)c2ccc(F)cc2)cc1
InChIKey: UZULFJXPKRYCSG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YSPRAXVSVOUKSE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.56, ALogP 4.72, HBA 4, HBD 0, PSA 28.6, QED 0.45
Compound (SMILES): CCCOC(=O)c1c(-c2cccc(F)c2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: SMIZERAQDJNWGY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 417.55, ALogP 5.86, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2F)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UAUKAOXADWGYSE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.55, ALogP 5.86, HBA 5, HBD 0, PSA 56.26, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCN1C(=O)c2ccccc2C1=O
InChIKey: QQEQTFXYPMUJLK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 516.62, ALogP 5.22, HBA 7, HBD 0, PSA 93.64, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: ICBFWULJKPFHNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.53, ALogP 4.52, HBA 5, HBD 1, PSA 52.98, QED 0.43
Compound (SMILES): COc1cccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.CS(=O)(=O)O
InChIKey: OFNGPKCQCHBFRA-TUYUPMGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for the binding affinity to delta opioid receptor
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.41, ALogP 5.15, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: JCAUILDHGRZBJB-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 438.52, ALogP 4.99, HBA 4, HBD 0, PSA 28.85, QED 0.47
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccc(F)cc2)cc1
InChIKey: HBCIRTUVEMENFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.53, ALogP 4.91, HBA 4, HBD 0, PSA 28.85, QED 0.45
Compound (SMILES): Fc1ccc(C(OCCN2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: LYIXFKYBWUFHPR-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.59, ALogP 5.46, HBA 4, HBD 0, PSA 15.71, QED 0.43
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(C)CC1
InChIKey: IYGMGKYKMGATRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 297.79, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: ILGNFWPPCYONIB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: NFGAPEVEHRVFEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.6, ALogP 5.38, HBA 4, HBD 0, PSA 15.71, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: PDIYHRCAHJQIGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.61, ALogP 6.08, HBA 3, HBD 0, PSA 15.71, QED 0.29
Compound (SMILES): c1ccc(C(OCCN2CCN(CCc3cccc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: BNSSSICMNJSJOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.63, ALogP 5.81, HBA 3, HBD 0, PSA 15.71, QED 0.32
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)cc1
InChIKey: OIZZRKWWQDVNRM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.58, ALogP 6.04, HBA 3, HBD 0, PSA 15.71, QED 0.31
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cccc4ccccc34)CC2)c2ccccc2)cc1
InChIKey: RUFMMZIUYCHXNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: BZGZTAKGLPGMAV-QZTJIDSGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 608.75, ALogP -1.06, HBA 9, HBD 9, PSA 258.13, QED 0.04
Compound (SMILES): Fc1ccc(-c2nc3cc[nH]cc-3n2)cc1
InChIKey: GRKHLUMDZHHSDD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 213.22, ALogP 2.72, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)C(C)C6=O)c(O)cc(O)c3c(O)c2C(=O)C1C
InChIKey: RHNVLFNWDGWACV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 546.53, ALogP 5.09, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): COc1cc(C)cc2c1[C@H]1CCCN(C)[C@@H]1CO2
InChIKey: ZUULIVZIVGZUBG-NWDGAFQWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Concentration necessary to achieve half maximal inhibition of [125I]- Iodocyanopindolol binding to 5-hydroxytryptamine 1B receptor at 1 uM
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: OEZCOSKUDWILTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 426.56, ALogP 4.49, HBA 4, HBD 1, PSA 44.39, QED 0.45
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCO
InChIKey: FIPVETXTFOGZQH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 401.53, ALogP 4.31, HBA 6, HBD 1, PSA 76.49, QED 0.63
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCCCF)c1CCC
InChIKey: QYKQOWXHCPOZDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.57, ALogP 6.06, HBA 5, HBD 0, PSA 56.26, QED 0.32
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: RCRCIDZJGYMMJX-MRXNPFEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CCCN1CCC=C2c3c(OC)cccc3OCC21
InChIKey: DUCWFBXYQNVRNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Concentration necessary to achieve half maximal inhibition of [125I]- Iodocyanopindolol, binds to 5-hydroxytryptamine 1B receptor at 1 uM
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 259.35, ALogP 2.96, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): N#Cc1cccc(Cn2ccnc2)c1
InChIKey: BTCQQQUDIZILEJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
InChIKey: QZCYXWFWSDBJGL-MKTZDGHVSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of 3[H]PDBu from Protein kinase C beta C1a domain
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 488.62, ALogP 3.52, HBA 7, HBD 2, PSA 110.13, QED 0.42
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccccc2)cc1
InChIKey: QRIUZGTYJLIFNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dopamine on synaptosomes obtained from rat caudate.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.56, ALogP 5.36, HBA 4, HBD 0, PSA 28.85, QED 0.38
Compound (SMILES): Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChIKey: BCQTVJKBTWGHCX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.39, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(O)[C@H]1CN[C@H](C(=O)O)C1
InChIKey: NRSBQSJHFYZIPH-DMTCNVIQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): c1cncc(C2=NCCC2)c1
InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 146.19, ALogP 1.66, HBA 2, HBD 0, PSA 25.25, QED 0.59
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(Cl)cccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LCSPIPBAMWVNCU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 606.13, ALogP 1.41, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1=O)C(=O)c1nccs1
InChIKey: LGGUFBYXMLCOMY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-ZEQRLZLVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O
InChIKey: ZSJLQEPLLKMAKR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.22, ALogP -2.89, HBA 8, HBD 5, PSA 151.92, QED 0.27
Compound (SMILES): COc1cc(Cc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: IZHAPGIQLJJHSW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 401.47, ALogP 2.45, HBA 9, HBD 1, PSA 106.54, QED 0.58
Compound (SMILES): c1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: VIJWTJWNQTYPSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 3.95, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)sc2ccc(Cl)cc12
InChIKey: MNVVFWIYSOOEQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 626.19, ALogP 1.57, HBA 9, HBD 3, PSA 181.15, QED 0.12
Compound (SMILES): OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: UKVLTPAGJIYSGN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor expressed in CHOK1 cell membranes after 30 mins by scintillation counting analysis
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 257.12, ALogP 2.92, HBA 3, HBD 1, PSA 38.05, QED 0.92
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIKey: DDSFKIFGAPZBSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 2.53, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): N#Cc1ccc(Cn2ccnc2)cc1
InChIKey: LUSFCTSUDCCYLQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 183.21, ALogP 1.8, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: CXNOWOFEXHGEMS-BJKOFHAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1=O)C(=O)c1nccs1
InChIKey: CVLTYFQCFUHCBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FPCUFEVBLCPBFN-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity towards factor Xa
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 535.65, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: JYTDMONWVZXEMX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 197.24, ALogP 2.11, HBA 3, HBD 0, PSA 41.61, QED 0.74
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCCc2ccccc2)c2ccccc2)c1
InChIKey: JXOFUTQSALVIIG-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.48, ALogP 2.8, HBA 3, HBD 4, PSA 108.07, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(=N)N)C1=O)C(=O)c1nccs1
InChIKey: AWIQGIMATAEJMQ-STQMWFEESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.6, ALogP -1.86, HBA 8, HBD 8, PSA 215.2, QED 0.07
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccccc2)c2ccccc2)c1
InChIKey: QECWDDCSLZBFTF-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 386.45, ALogP 2.76, HBA 3, HBD 4, PSA 108.07, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)NCc2ccc(CN)cc2)c2ccccc2)c1
InChIKey: YQWVGDFILOLCNS-OAQYLSRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 415.5, ALogP 2.22, HBA 4, HBD 5, PSA 134.09, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1=O
InChIKey: QURFFOZMRDDRRV-LYKKTTPLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 362.43, ALogP 1.8, HBA 5, HBD 2, PSA 93.73, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
InChIKey: FETGIINWKFBKIT-LYKKTTPLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.43, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21
InChIKey: JSZBRMZCAIJCKB-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of radioactively labeled ligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor site in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): N=C(N)c1cccc(C(=O)NC(C(=O)NCC2CCC(CN)CC2)c2ccccc2)c1
InChIKey: REMBPXUMWHBHEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 421.55, ALogP 2.32, HBA 4, HBD 5, PSA 134.09, QED 0.33
Compound (SMILES): c1ccc(OC[C@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: IAMSHZCIGNPBQZ-IRXDYDNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 324.43, ALogP 2.46, HBA 5, HBD 0, PSA 41.49, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(CC(C)CC(=O)O)c(C)n2Cc1ccc(Br)cc1
InChIKey: AXFSURYONUFFTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: In vitro inhibition of Prostaglandin G/H synthase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.34, ALogP 5.42, HBA 3, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): O=C(Cn1ccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: SBPGWXSTCFNGPY-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 231.21, ALogP 1.67, HBA 5, HBD 0, PSA 78.03, QED 0.46
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCCCC(F)(F)F)ccc1C2=O
InChIKey: NWMJGRUHWFROPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition constant against human recombinant Monoamine oxidase-B 
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.29, ALogP 3.72, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(Cc2ccc(OCCN3CCCCCC3)cc2)cc1
InChIKey: XMEYRISTYAMHBD-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: JHQYDDFNYJJOIA-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIKey: FKTADJWVUKTMSY-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 459.53, ALogP 2.93, HBA 4, HBD 3, PSA 102.52, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)c1
InChIKey: FKYSRGARKISERA-HSZRJFAPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.54, ALogP 2.79, HBA 4, HBD 3, PSA 102.52, QED 0.4
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
InChIKey: ZYXHQIPQIKTEDI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human Alpha-2B adrenergic receptor in CHO cells by [3H]rauwolscine (1 nM) displacement.
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 359.43, ALogP 3.35, HBA 5, HBD 0, PSA 50.75, QED 0.56
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccncc3)CC2)c2ccccc2)c1
InChIKey: FNTOJBJUDKELHS-JOCHJYFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 442.52, ALogP 2.19, HBA 5, HBD 3, PSA 115.41, QED 0.4
Compound (SMILES): CC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIKey: MISDWDKRXRRBHF-BHWOMJMDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 389.45, ALogP 1.24, HBA 5, HBD 2, PSA 104.81, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1
InChIKey: UGCXSGLQUWHIBS-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Affinity for human thrombin
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 486.55, ALogP 3.7, HBA 4, HBD 3, PSA 116.35, QED 0.27
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NEYNJQRKHLUJRU-DZUOILHNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 767.91, ALogP 1.52, HBA 9, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): CN1CC=C(C2=Cc3ccccc3Oc3ccccc32)CC1
InChIKey: RLKXCFDJQXIBBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Ability to inhibit the binding of iodine-125-labelled lysergic acid diethylamide([125I]-LSD) to the S-2C serotonin receptor in NIH3T3 cell line membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.38, ALogP 4.59, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): NC(=O)C(c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: COARACZJPUUEKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.56, ALogP 2.53, HBA 6, HBD 2, PSA 96.07, QED 0.44
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(O)c3ccc(F)cc3)c2)c(C)c1
InChIKey: FUBBWDWIGBTUPQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of bound [125I]L-T3 rat plasma membrane 3,5,3'' L-triiodothyronine receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.47, ALogP 4.52, HBA 6, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: ISMVUGWKBNSWMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 0, PSA 45.92, QED 0.82
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: WIEKNCZMEBFLFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested in vitro for its ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat frontal cortex membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.51, ALogP 4.79, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): O=C1c2ccsc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: IPJFWVDFCLGEQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.48, ALogP 3.1, HBA 5, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1
InChIKey: ZEASWHWETFMWCV-ISBUVJFSSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 868.71, ALogP 4.18, HBA 20, HBD 13, PSA 351.12, QED 0.08
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: RORBQRBRHNFMGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested in vitro for its ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat frontal cortex membranes
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 396.51, ALogP 4.36, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NWIRMMHLUWBLSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested in vitro for its ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat frontal cortex membranes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.58, ALogP 4.05, HBA 4, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: WBOSTHWNFSNILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Tested in vitro for its ability to inhibit [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat frontal cortex membranes
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 48.57, QED 0.86
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-QFIPXVFZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN1/C(S)=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: RDLJFYDPHNQKHM-JOCHJYFZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: In vitro binding affinity against Bradykinin receptor B2 in rat NG 108-15 neuroblastoma-glioma hybrid cell membranes using [3H]BK binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.57, ALogP 4.58, HBA 5, HBD 3, PSA 99.87, QED 0.15
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCCCC2)CC1
InChIKey: KRBMMTDOLHPSPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against CCR5 receptor in CHO cell membranes was determined using radio-ligand [125I]-RANTES binding assay
Measurement: Ki = 92.93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 331.46, ALogP 2.42, HBA 3, HBD 0, PSA 50.49, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1
InChIKey: GYKDCMFZJCNANX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.44, ALogP 4.15, HBA 4, HBD 0, PSA 50.52, QED 0.74
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCN(c2ccccn2)CC1
InChIKey: UMUAZHPZZXSBBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.63, HBA 5, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3sccc3C2=O)CC1
InChIKey: YJKQCYMQSRDUEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): N[C@@H](Cc1cc(Br)c(Oc2ccc(O)c(Cc3ccc(O)nn3)c2)c(Br)c1)C(=O)O
InChIKey: BPCRJQJRJFLQHV-INIZCTEOSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]-T3 from human TRalpha expressed in insect cells after 16 to 48 hrs by gamma-counting
Measurement: Ki = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 539.18, ALogP 3.75, HBA 7, HBD 4, PSA 138.79, QED 0.36
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc2)cc1
InChIKey: WTXOULSDKRPSGE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: RGFIOTJNFCFPOX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 490.6, ALogP 5.2, HBA 4, HBD 1, PSA 44.39, QED 0.33
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: JZFUGVVDFKRRDX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.62, ALogP 4.92, HBA 4, HBD 1, PSA 44.39, QED 0.37
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c2c1CCSC2=O
InChIKey: NJPFUDJNLIHKEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3ccc4ncccc4c3)CC2)c2ccccc2)cc1
InChIKey: WKFITCNCHMQXOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 437.59, ALogP 5.16, HBA 4, HBD 0, PSA 28.6, QED 0.38
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3cnc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: XBTOAXDXEWFSSU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.57, ALogP 5.44, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3ccco3)CC2)c2ccccc2)cc1
InChIKey: DJVBTASHFYCXHN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-HT on synaptosomes obtained from whole rat brain minus cerebellum.
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.55, ALogP 4.64, HBA 4, HBD 0, PSA 28.85, QED 0.49
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: QKOGDLJCRXBSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to CHO cells
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 382.44, ALogP 4.57, HBA 5, HBD 0, PSA 59.48, QED 0.66
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1cccc([N+](=O)[O-])c1)N2C
InChIKey: FFGDCGSTWMKRRN-CMAYJEJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Bos taurus
UniProt: P27922
Assay: In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 363.37, ALogP 2.17, HBA 7, HBD 1, PSA 111.01, QED 0.5
Compound (SMILES): CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC
InChIKey: ZHOWYLFZKMSPTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.49, ALogP 4.89, HBA 5, HBD 0, PSA 56.26, QED 0.6