lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CCO)c(C(=O)SCC)c1CCC
InChIKey: FVJPNUKHDFVHPJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 415.56, ALogP 4.7, HBA 6, HBD 1, PSA 76.49, QED 0.57
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(N/N=C(/S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: IMEISWIFMFMJMB-UHFFFAOYSA-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 492.54, ALogP 1.88, HBA 7, HBD 6, PSA 178.82, QED 0.08
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: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity against Tachykinin receptor 1 in rabbit whole brain membranes using [3H][Sar9Met(O2)]-SP 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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.54, ALogP 5.63, HBA 4, HBD 0, PSA 28.85, QED 0.34
Compound (SMILES): N=C(N)SCCCn1c(-c2cc3ccccc3s2)c(C2=CC(=O)NC2=O)c2ccccc21
InChIKey: IREQISFDFPAXPP-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.58, ALogP 4.58, HBA 6, HBD 3, PSA 100.97, QED 0.17
Compound (SMILES): Fc1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: WYPGDIUNVVQDKO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 355.46, ALogP 4.31, HBA 5, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CN(C)CCN(Cc2ccccc2)C1
InChIKey: RJHRGFJWVPMVDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration of compound required to inhibit the binding of radioligand [3H]-spiperone to Dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.93, ALogP 2.48, HBA 5, HBD 2, PSA 70.83, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1
InChIKey: QYERABWMFRRINX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccnc3)CC2)c2ccccc2)cc1
InChIKey: VCHSJEANIBYJLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 415.58, ALogP 4.44, HBA 4, HBD 0, PSA 28.6, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: BDZOCUCJHUMDAN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.5, ALogP 3.35, HBA 4, HBD 2, PSA 77.04, QED 0.8
Compound (SMILES): c1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccccc2)cc1
InChIKey: LZIOWZFBJQHWNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 8630 nM (pChEMBL 5.059999942779541)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
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 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT binding from cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells.
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for the binding affinity to mu opioid receptor
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
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): Fc1ccc(C(OCCN2CCN(CCCc3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: NFGAPEVEHRVFEJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity was determined at the Serotonin transporter labeled with radioligand [125 I] RTI-55
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
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 serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 436.6, ALogP 5.76, HBA 3, HBD 0, PSA 15.71, QED 0.35
Compound (SMILES): Cc1nsc(C)c1S(=O)(=O)N1CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C1
InChIKey: IBKZIKACZDDSRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 556.7, ALogP -0.53, HBA 10, HBD 3, PSA 194.04, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: KHEVVSNYRUDYRN-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 638.78, ALogP 1.4, HBA 8, HBD 7, PSA 212.02, QED 0.04
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
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 Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
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: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 546.53, ALogP 5.09, HBA 10, HBD 6, PSA 173.98, QED 0.19
Compound (SMILES): CCCN1CCC[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: GSLWRDKYYIQKIM-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 247.34, ALogP 2.74, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1=O)C(=O)c1nccs1
InChIKey: KCYDZSKXEPFPGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 572.67, ALogP 0.16, HBA 9, HBD 4, PSA 191.54, QED 0.11
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1=O)C(=O)c1nccs1
InChIKey: PBDQJBFCQSMPKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 600.52, ALogP 0.37, HBA 8, HBD 4, PSA 178.65, QED 0.12
Compound (SMILES): CCCN1CCC[C@@H]2c3c(OC)cccc3OC[C@H]21
InChIKey: AIMYJNFPNLKTCY-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 261.36, ALogP 3.05, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)CCc2cccc3ccccc23)CC1=O)C(=O)c1nccs1
InChIKey: VDQKDCYJYDLKRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 599.74, ALogP 0.94, HBA 8, HBD 4, PSA 178.65, QED 0.1
Compound (SMILES): COc1cc(C)cc2c1[C@H]1CCCN(C)[C@@H]1CO2
InChIKey: ZUULIVZIVGZUBG-NWDGAFQWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H]2c3c(OC)cc(C)cc3OC[C@H]21
InChIKey: FDJWIXOGARDBHM-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 275.39, ALogP 3.35, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccc(O)c2c1[C@H]1CCCN(C)[C@@H]1CO2
InChIKey: LJXJXZFDHJGEBQ-WDEREUQCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 233.31, ALogP 2.27, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: XGTPYKHUAXOBKQ-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 534.04, ALogP 0.64, HBA 7, HBD 4, PSA 161.58, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GCHMGKJTUAASKI-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.59, ALogP 0.42, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1
InChIKey: OEZCOSKUDWILTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.56, ALogP 4.49, HBA 4, HBD 1, PSA 44.39, QED 0.45
Compound (SMILES): Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@H](C)C6=O)c(O)cc(O)c3c(O)c2c(=O)c1C
InChIKey: OXYDHUNPMSPUCC-GXSJLCMTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.51, ALogP 5.22, HBA 10, HBD 6, PSA 177.89, QED 0.15
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(OC(C)=O)c3c(cc2c1-c1c(OC(C)=O)cc(OC(C)=O)c2c(OC(C)=O)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: HMTMLPWPHDBSMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 798.75, ALogP 6.41, HBA 16, HBD 0, PSA 210.4, QED 0.15
Compound (SMILES): C[C@@H]1Oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C(=O)O6)c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C
InChIKey: BRYDRWIWFWNPID-WISYIIOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 562.53, ALogP 4.82, HBA 11, HBD 6, PSA 183.21, QED 0.14
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1=O)C(=O)c1nccs1
InChIKey: OIEQSNATGGDMEX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 539.62, ALogP -0.25, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): CCCCN1CCC[C@@H]2c3cccc(O)c3OC[C@H]21
InChIKey: HBUXLNNWKYJTIE-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 261.36, ALogP 3.13, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: DBOAHQYVPCTALU-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.6, ALogP -0.01, HBA 7, HBD 4, PSA 161.58, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: GSRWMFGBDLHGBU-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 521.63, ALogP -0.39, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1=O)C(=O)c1nccs1
InChIKey: WXSMCGMEOQRDFJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 606.13, ALogP 1.41, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCSC(C)=O
InChIKey: DONYRDTYANPRKL-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 459.63, ALogP 5.59, HBA 7, HBD 0, PSA 73.33, QED 0.43
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCO
InChIKey: FIPVETXTFOGZQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
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), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 82.8 nM (pChEMBL 7.079999923706055)
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)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1
InChIKey: OWESYYYFYGKROZ-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 563.71, ALogP 0.57, HBA 8, HBD 5, PSA 187.44, QED 0.1
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 556.07, ALogP 0.26, HBA 8, HBD 4, PSA 178.65, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)c2ccccc2)CC1=O)C(=O)c1nccs1
InChIKey: FCMJCLRRDCLSRK-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.57, ALogP 0.06, HBA 7, HBD 4, PSA 161.58, QED 0.16
Compound (SMILES): COc1cc(O)c2c(OC)c3c(cc2c1-c1c(OC)cc(OC)c2c(OC)c4c(cc12)OC(C)C(C)C4=O)OC(C)C(C)C3=O
InChIKey: AVVKNYGJSXHIKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase in strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 616.66, ALogP 6.61, HBA 10, HBD 1, PSA 118.98, QED 0.25
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GVGOUHQRBZLPRH-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreatic tissue using [125]BH CCK-A as radioligand
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.48, ALogP 2.83, HBA 6, HBD 3, PSA 128.26, QED 0.44
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GNIGUBCZEVSNOM-RUZDIDTESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreatic tissue using [125]BH CCK-A as radioligand
Measurement: IC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 494.56, ALogP 3.85, HBA 6, HBD 3, PSA 128.26, QED 0.38
Compound (SMILES): CCCN1CCC=C2c3c(OC)cccc3OCC21
InChIKey: DUCWFBXYQNVRNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 259.35, ALogP 2.96, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCN1CCC=C2c3cc(O)ccc3OCC21
InChIKey: GOAIESIEBXUUKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 245.32, ALogP 2.65, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCC=C2c3ccccc3OCC21
InChIKey: RJOQHKDARNLTBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Concentration necessary to achieve half maximal inhibition of [3H]8-Hydroxy-2-(di-n-propylamino)tetralin binding to 5-hydroxytryptamine 1A receptor at 1 uM
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 229.32, ALogP 2.95, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1
InChIKey: CUZYJYQKNBFGRX-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.02, ALogP 0.71, HBA 7, HBD 4, PSA 161.58, QED 0.16
Compound (SMILES): N#Cc1cccc(Cn2ccnc2)c1
InChIKey: BTCQQQUDIZILEJ-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 > 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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of 3[H]PDBu from Protein kinase C alpha C1b domain
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 488.62, ALogP 3.52, HBA 7, HBD 2, PSA 110.13, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: HWTHDEITPOXGRT-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GNIGUBCZEVSNOM-VWLOTQADSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 494.56, ALogP 3.85, HBA 6, HBD 3, PSA 128.26, QED 0.38
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BNQCFNRZSLYOSO-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.47, ALogP 3.4, HBA 7, HBD 3, PSA 132.95, QED 0.42
Compound (SMILES): c1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccccc2)cc1
InChIKey: QRIUZGTYJLIFNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate membranes.
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components 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): CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3noc(O)n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BNQCFNRZSLYOSO-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 468.47, ALogP 3.4, HBA 7, HBD 3, PSA 132.95, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(-c3nn[nH]n3)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GVGOUHQRBZLPRH-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 6.16 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.48, ALogP 2.83, HBA 6, HBD 3, PSA 128.26, QED 0.44
Compound (SMILES): O=C(O)[C@H]1CN[C@H](C(=O)O)C1
InChIKey: NRSBQSJHFYZIPH-DMTCNVIQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): Fc1ccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-YOEHRIQHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): Fc1ccc(OC[C@H]2CC[C@@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-WMLDXEAASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): c1coc(Cc2ccc(OCCN3CCCC3)cc2)c1
InChIKey: VKRQDYBJLOEKGC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 271.36, ALogP 3.35, HBA 3, HBD 0, PSA 25.61, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: QLIRUYCHLNQTRS-HWGWDCSQSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 963.06, ALogP -3.22, HBA 13, HBD 13, PSA 399.82, QED 0.04
Compound (SMILES): O=S(=O)(c1ccccc1)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1
InChIKey: RVMLSNPRZLDBQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.59, ALogP 4.28, HBA 3, HBD 1, PSA 56.41, QED 0.63
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1=O)C(=O)c1nccs1
InChIKey: OJDRDMWQFUNYDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 565.63, ALogP -0.69, HBA 9, HBD 5, PSA 215.95, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NCCCCCCCCN)C(C)C)C(C)C)C(=O)O
InChIKey: UIPAQRCEZZNIRR-WCNILOGHSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1048.25
Compound (SMILES): C=CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: ACZSQSNJZPULJH-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 292.22, ALogP 3.74, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): c1cc(Cc2ccc(OCCN3CCCC3)cc2)co1
InChIKey: IPYGSQVPTNFCDX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 271.36, ALogP 3.35, HBA 3, HBD 0, PSA 25.61, QED 0.81
Compound (SMILES): c1ncc(Cc2ccc(OCCN3CCCC3)cc2)s1
InChIKey: CUOVSRHGTNJBTE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibitory activity was determined for LTB4 production in human whole blood.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 288.42, ALogP 3.21, HBA 4, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: GSVGUZSCTGJZJV-QUCCMNQESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.54, ALogP 3.75, HBA 5, HBD 0, PSA 41.49, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CCc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: CDJFQDAIUFBXAV-HPBXGNKISA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 906, ALogP -2.33, HBA 12, HBD 12, PSA 370.72, QED 0.04
Compound (SMILES): CCN1CC[C@H]2c3c(Br)cccc3CC[C@H]21
InChIKey: VEWQTYIHSDLEIL-DGCLKSJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]U-86170 from Dopamine receptor D2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 280.21, ALogP 3.57, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: CNEQPYAXDOPBOW-LFQPHHBNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 544.56, ALogP 3.46, HBA 6, HBD 3, PSA 158.95, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: HNZUOEFJYXSXOO-OWJIYDKWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 530.54, ALogP 3.15, HBA 6, HBD 3, PSA 158.95, QED 0.27
Compound (SMILES): COc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: DJHHAPHHUCKKIN-SJORKVTESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.45, ALogP 2.46, HBA 6, HBD 0, PSA 50.72, QED 0.82
Compound (SMILES): c1cncc(C2=NCCC2)c1
InChIKey: DPNGWXJMIILTBS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 146.19, ALogP 1.66, HBA 2, HBD 0, PSA 25.25, QED 0.59
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIKey: UHFPHCOQBXQSQQ-WBVHZDCISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 342.42, ALogP 2.6, HBA 5, HBD 0, PSA 41.49, QED 0.85
Compound (SMILES): CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)s1
InChIKey: FEJQBFKCCZTBNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.72, ALogP -0.88, HBA 11, HBD 4, PSA 223.14, QED 0.1
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 571.69, ALogP 0.76, HBA 8, HBD 4, PSA 178.65, QED 0.11
Compound (SMILES): N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCNC(=N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: CWOMIWZGMVFLLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 673.18, ALogP 1.92, HBA 10, HBD 4, PSA 211.67, QED 0.09
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: CIEVIBHIVGICNN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 599.72, ALogP -1.2, HBA 10, HBD 3, PSA 215.29, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c3nccs3)C(=O)C2)cc1
InChIKey: MQHZVPJACALLTJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 578.68, ALogP -0.64, HBA 9, HBD 4, PSA 210.25, 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: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 625.78, ALogP 1.36, HBA 8, HBD 4, PSA 178.65, QED 0.09
Compound (SMILES): COc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1
InChIKey: HYOHETVKJJKFAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.58, ALogP 4.25, HBA 4, HBD 2, PSA 60.6, QED 0.57
Compound (SMILES): O=C(NN1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1)c1ccc(Cl)cc1
InChIKey: YPTSQCNBYMKHHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity was evaluated at the cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 449, ALogP 4.89, HBA 3, HBD 2, PSA 51.37, QED 0.56
Compound (SMILES): COC(=O)CC[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1
InChIKey: UGMJBIQDIGADIP-VQTJNVASSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against serine protease thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 621.74, ALogP -0.14, HBA 10, HBD 3, PSA 207.45, QED 0.08