lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCn1c(=O)c2nc[nH]c2n(CCCCCC)c1=O
InChIKey: MUGSATKSDJICNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.44, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.68
Compound (SMILES): Oc1ccc(-c2cncc(-c3ccc(O)cc3)c2)cc1
InChIKey: LVQSMYWNOMFDGX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.3, ALogP 3.83, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccnc2)c1
InChIKey: SKOWOXCLQLYPEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): C[C@H]1CN(C2CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: SWXHHKZYRFCOPH-VXKWHMMOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 625.19, ALogP 4.86, HBA 8, HBD 1, PSA 105.41, QED 0.39
Compound (SMILES): N[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-DAESXHAQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): NCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: QAYPVPXZGPNAHI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 422.53, ALogP 2.06, HBA 6, HBD 2, PSA 94.8, QED 0.66
Compound (SMILES): NCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: PGDHNNRQLNTKSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.48, ALogP 1.28, HBA 6, HBD 2, PSA 94.8, QED 0.79
Compound (SMILES): CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 302.38, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): C=C(C)CN1Cc2cccc3nc(S)n(c23)CC1C
InChIKey: NQNUYBZRXOZDAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 273.41, ALogP 3.11, HBA 4, HBD 1, PSA 21.06, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: GUBGLTVYUMWIIL-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.54, ALogP 1.55, HBA 7, HBD 2, PSA 133.74, QED 0.49
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: JLRKVFBOTOPQED-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 531.65, ALogP 4.05, HBA 6, HBD 2, PSA 116.67, QED 0.38
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CCCC3CCCCC3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: NLPGZVVZXQHRSG-GWBBUULUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 858.01, ALogP 9.55, HBA 9, HBD 3, PSA 152.73, QED 0.09
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(Cc3ccc(-c4ccccc4C(=O)OC(C)(C)C)cc3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: UMZQIPLQFWLFFJ-QJVWTIAQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1000.12
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3C(=O)Nc3cccnc32)CC1
InChIKey: ZRGVGYWFKLHIPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 573.68, ALogP 1.36, HBA 9, HBD 3, PSA 153.28, QED 0.42
Compound (SMILES): CCCN(CCC)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: RTQSHDDOUVVUPT-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.6, ALogP 3.56, HBA 6, HBD 2, PSA 116.67, QED 0.4
Compound (SMILES): CC(C)=CCN1Cc2cc(Cl)cc3nc(O)n(c23)CC1C
InChIKey: FRCNLKVXRALXMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.81, ALogP 3.57, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): Nc1cccc(C(=O)O)c1
InChIKey: XFDUHJPVQKIXHO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to CK2alpha (unknown origin) by ITC
Measurement: Kd > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccccc1
InChIKey: HTONNOMDOMHGBL-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 221.21, ALogP 0.46, HBA 3, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCN)cc3C(=O)Nc3cccnc32)CC1
InChIKey: AIOXTPIXYCASBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.56, ALogP -0.2, HBA 8, HBD 3, PSA 140.97, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C(=O)Nc3cccnc32)CC1
InChIKey: BXLNCQMGWFYCMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.49, ALogP 0.21, HBA 7, HBD 2, PSA 128.94, QED 0.71
Compound (SMILES): C[C@@H](N)Cc1c2c(c(Br)c3c1OCC3)OCC2
InChIKey: FKRREVSELFOLDT-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: CQNPRDHSFCMGJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 436.56, ALogP 2.45, HBA 6, HBD 2, PSA 94.8, QED 0.62
Compound (SMILES): COC[C@@H]1CCCN1c1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: DLUXLGAGLYHWNM-IBGZPJMESA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.52, ALogP 4.56, HBA 9, HBD 1, PSA 98.43, QED 0.41
Compound (SMILES): NCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: VYTFHEQXRQOFJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.51, ALogP 1.67, HBA 6, HBD 2, PSA 94.8, QED 0.71
Compound (SMILES): COc1cc(Nc2nc(N)n(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: MAGHWGVDYNCOSV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.37, ALogP 3.26, HBA 8, HBD 2, PSA 104.02, QED 0.57
Compound (SMILES): CC(C)(CN)CCC(C(=O)O)c1c[nH]cn1
InChIKey: HNCZMIXMYAMRQL-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 225.29, ALogP 1.34, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): O=C(O)C(CCC1CCCNCC1)c1c[nH]cn1
InChIKey: GAIGLPJJMSVFPK-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.33, ALogP 1.75, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(O)C(CCC1CCNCC1)c1c[nH]cn1
InChIKey: VGONPUQQNFWWKY-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.3, ALogP 1.36, HBA 3, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1NCc1ccc(Cl)cc1Cl
InChIKey: PQKXHWPDHRXNNM-OWOJBTEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.33, ALogP 6.59, HBA 4, HBD 1, PSA 61.6, QED 0.39
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: ATWURJJJKREKHL-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 537.66, ALogP 1, HBA 7, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): CCCCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: NKRNPLWVYLCVJZ-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 607.78, ALogP 4.88, HBA 7, HBD 3, PSA 131.94, QED 0.15
Compound (SMILES): N[C@@H]1[C@H]2CN(CCCNc3c4c(nc5ccccc35)CCCCC4)C[C@@H]12
InChIKey: JHOKRRBMPVAKAN-WGMWDUQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards rat cortical Histamine H3 receptor
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 350.51, ALogP 3.19, HBA 4, HBD 2, PSA 54.18, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIKey: HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 238.2, ALogP -1.48, HBA 7, HBD 1, PSA 99.12, QED 0.69
Compound (SMILES): CCN(C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1)C(C)C
InChIKey: MXVOFFJFKCZJSA-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.57, ALogP 3.17, HBA 6, HBD 2, PSA 116.67, QED 0.47
Compound (SMILES): CC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIKey: HMNGUOHYNRWIMX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.6, ALogP -0.03, HBA 8, HBD 3, PSA 144.05, QED 0.44
Compound (SMILES): CC(C)=CCN1CC(C)n2c(S)nc3cccc(c32)C1C
InChIKey: QJPJZVQFAPXTPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 301.46, ALogP 4.23, HBA 4, HBD 1, PSA 21.06, QED 0.66
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cn1
InChIKey: ZKMZZIXDNQFKGJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: In vitro inhibition of Adenosine kinase (AK)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 421.3, ALogP 4.16, HBA 6, HBD 1, PSA 80.82, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(Br)c3)c3c(N)ncnc3n2)cc1
InChIKey: JBIQVVFBLQWGPR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.31, ALogP 4.77, HBA 5, HBD 1, PSA 67.93, QED 0.52
Compound (SMILES): CCC(C)(C)NC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3C)cc2s1
InChIKey: UPTYHDJJCYEFRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.54, ALogP 5.48, HBA 4, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
InChIKey: KKOVRXWBZBBIRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.52, ALogP 5.09, HBA 4, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(c3)CCC4)c21
InChIKey: OZSZUGKQFYJEMK-UYRXBGFRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.53, ALogP 3.31, HBA 6, HBD 3, PSA 112.24, QED 0.5
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1
InChIKey: YWUBCCKDVWOJRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 380.47, ALogP 4.45, HBA 4, HBD 3, PSA 83.12, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(Cl)cc4F)c32)[nH]1
InChIKey: VYCCLXYWLSXHKT-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): COc1cc(Nc2nncc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: BONMTQVNRMHCMK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 345.36, ALogP 3.95, HBA 7, HBD 1, PSA 85.96, QED 0.59
Compound (SMILES): NS(=O)(=O)CSc1ccc(O)cc1
InChIKey: VSQABMMZYIXYSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 219.29, ALogP 0.73, HBA 4, HBD 2, PSA 80.39, QED 0.73
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)C(S(N)(=O)=O)C2
InChIKey: LIWNBMPRVXWOTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.32, ALogP -0.36, HBA 5, HBD 1, PSA 103.53, QED 0.79
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN)cc3)[nH]c2n(CC)c1=O
InChIKey: SORGAPKWQIKMNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.44, ALogP 0.05, HBA 8, HBD 3, PSA 137.03, QED 0.49
Compound (SMILES): CC(C)=CCN1CCn2c(=O)[nH]c3cccc(c32)C1C
InChIKey: HTESJNMSDCJHEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.36, ALogP 2.67, HBA 3, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)C(CCC)C1
InChIKey: WGQGNLHTPWDEMA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 285.39, ALogP 3.06, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): C(#Cc1c2c(nc3ccccc13)CCCCCC2)CCN1CCCCC1
InChIKey: PXJGYRVUDDWHPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.52, ALogP 5.12, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN(C)CCCNc1c2c(nc3ccccc13)CCSC2
InChIKey: YRUXBNPPDMYREL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards cloned human H3L receptor
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 301.46, ALogP 3.39, HBA 4, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CN(C)CCCNc1c2c(nc3c1CCCC3)CCCCC2
InChIKey: IUTTZKBUMJDIPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Compound was tested for its binding affinity towards rat cortical Histamine H3L receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 301.48, ALogP 3.59, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CN(CCOc1ccc(CC(CCCc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: YZJWHPTXUMAQHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of [125I]SB 236636 binding to human PPAR gamma receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.56, ALogP 5.61, HBA 5, HBD 1, PSA 75.8, QED 0.3
Compound (SMILES): C[C@H]1NC[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: VRJXDRVYIPBHFP-XEHJXZTKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 467.57, ALogP 0.05, HBA 7, HBD 5, PSA 150.78, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCC1N=C(NC(C)=O)CC21
InChIKey: VIRPGLKOCYEUMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 2.03, HBA 3, HBD 1, PSA 50.69, QED 0.84
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)NC(C)(C)C)sc3c2)c(C)c1
InChIKey: ARRPUFWMDUJPDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.54, ALogP 5.39, HBA 4, HBD 3, PSA 83.12, QED 0.54
Compound (SMILES): O=C(NC1=NC2CCc3ccccc3C2C1)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1
InChIKey: KPPSJOLXKHWRNG-PTYFPWMOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity for human Neuropeptide Y receptor type 5 in HEK293 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 465.62, ALogP 3.79, HBA 4, HBD 2, PSA 87.63, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCOC(=O)CC)cc3)[nH]c2n(CCC)c1=O
InChIKey: BFBUSULVPOYYGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.46, ALogP 2.66, HBA 8, HBD 1, PSA 108.21, QED 0.43
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)C(CCCCNC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)cc3)[nH]c2n(CC)c1=O
InChIKey: HWGIPRHFVJEOKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 762.86, ALogP 3.19, HBA 12, HBD 5, PSA 216.77, QED 0.09
Compound (SMILES): CCCN(CCN1CCCCC1)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: XRPJHBLEHUEPOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 461.44, ALogP 5.35, HBA 6, HBD 0, PSA 50.08, QED 0.48
Compound (SMILES): COc1cc2cc(/C=C/c3ccccc3)cnc2cc1OC
InChIKey: NQVBNOPSVRCGSI-CMDGGOBGSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.001-0.005
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 291.35, ALogP 4.42, HBA 3, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3cc(OC)c(OC)cc3c2)cc1
InChIKey: UNALZVYBWFUPTL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.001-0.015
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): O=C1NCCn2c(-c3cccc(C(F)(F)F)c3)nc3cccc1c32
InChIKey: HXRYZKSGSYSTNV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 331.3, ALogP 3.47, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21
InChIKey: CBJZAKJGURGLPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.49, ALogP 2.77, HBA 5, HBD 1, PSA 85.85, QED 0.68
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccncc4)ccc23)c(Cl)cc1Cl
InChIKey: WNESCXJEZMFUIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 445.31, ALogP 5.96, HBA 5, HBD 1, PSA 70.83, QED 0.39
Compound (SMILES): CCCN(CCN1CCCC1)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: YTEFVARXVOFMSS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 447.41, ALogP 4.96, HBA 6, HBD 0, PSA 50.08, QED 0.51
Compound (SMILES): CCCN(CCN(C)C)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: WEQSXWDPPMOIEJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.38, ALogP 4.42, HBA 6, HBD 0, PSA 50.08, QED 0.57
Compound (SMILES): CCCCCCN(CC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: CLXOEIKOGMILQO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.39, ALogP 6.05, HBA 5, HBD 0, PSA 46.84, QED 0.42
Compound (SMILES): COc1cc2cc(-c3ccc(Cl)c(Cl)c3)cnc2cc1OC
InChIKey: PSUROKVLDMNXCQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 1-7
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 334.2, ALogP 5.23, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccc(C)cc2)n1
InChIKey: FYHYDFKZKZBZLM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 388.43, ALogP 4.3, HBA 8, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): O=C1NCCn2c(-c3cccc4ccccc34)nc3cccc1c32
InChIKey: KMYASRMRUMHDBL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 313.36, ALogP 3.6, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): O=C1NCCn2c(-c3ccc(Cl)cc3)nc3cccc1c32
InChIKey: GJIMQPBRSOGRME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against human full length Poly (ADP-ribose) polymerase 1
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 297.75, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1cccc(N)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: RAKTXXNBDRXTAX-ZEQRLZLVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to inhibit [125I]-labeled RANTES binding to C-C chemokine receptor type 5 expressed in membrane preparation of CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 604.77, ALogP 4.51, HBA 8, HBD 1, PSA 105.41, QED 0.41
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@@H](C)C2)CC1
InChIKey: UUUTYZGDRKVSOB-UIOOFZCWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 603.79, ALogP 5.24, HBA 7, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1
InChIKey: ZJXFDKWJAGZFLT-HKWRFOASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.56, ALogP 2.39, HBA 7, HBD 4, PSA 124.27, QED 0.29
Compound (SMILES): CCOCCOCn1c2c(c(=O)[nH]c1=O)CNc1ccccc1S2
InChIKey: VMXNRJKFMMBYJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.41, ALogP 1.62, HBA 7, HBD 2, PSA 85.35, QED 0.61
Compound (SMILES): CCOCn1c2c(c(=O)[nH]c1=O)CNc1ccccc1S2
InChIKey: JCJAMJYVWOINEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.36, ALogP 1.61, HBA 6, HBD 2, PSA 76.12, QED 0.84
Compound (SMILES): CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)CNc1ccccc1S2
InChIKey: LCENMXWQFRZZPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Reverse transcriptase
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 363.4, ALogP 1.15, HBA 8, HBD 2, PSA 102.42, QED 0.47
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccccn4)ccc23)c(Cl)cc1Cl
InChIKey: NMWUFADFHUXWKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.31, ALogP 5.96, HBA 5, HBD 1, PSA 70.83, QED 0.39
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4ccc(-c5ccccc5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: YINCMULVJXZHRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.42, ALogP 8.23, HBA 4, HBD 1, PSA 57.94, QED 0.24
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCC[C@H]2CO)n1
InChIKey: FENBVYAJWRZBIW-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.44, ALogP 2.28, HBA 10, HBD 3, PSA 121.46, QED 0.55
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCC[C@@H]2CO)n1
InChIKey: FENBVYAJWRZBIW-CYBMUJFWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.44, ALogP 2.28, HBA 10, HBD 3, PSA 121.46, QED 0.55
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccco2)n1
InChIKey: JRPRIKWIPGONTN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.37, ALogP 3.58, HBA 9, HBD 2, PSA 111.13, QED 0.53
Compound (SMILES): NS(=O)(=O)CS(=O)(=O)CCCc1ccccc1
InChIKey: NGRSKGPAQBKOJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 277.37, ALogP 0.28, HBA 4, HBD 1, PSA 94.3, QED 0.81
Compound (SMILES): COc1cc2cc(-c3ccc4ccccc4c3)cnc2cc1OC
InChIKey: UECNNTMKVBGTLH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.37, ALogP 5.07, HBA 3, HBD 0, PSA 31.35, QED 0.53
Compound (SMILES): COc1cc(Br)c2c3c1C[C@H](N)C[C@H]3CO2
InChIKey: CLZKGXPLDDUCQZ-NKWVEPMBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 284.15, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc2c3c1C[C@H](N(C)C)C[C@@H]3CO2
InChIKey: NRQKPYBPFDFAAT-NXEZZACHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at [3H]ketanserin-labeled 5-hydroxytryptamine 2A receptor in rat brain homogenate was determined
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 233.31, ALogP 2.05, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CCCCCNc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: WMGBREIQDCCADU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 378.31, ALogP 5.25, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CC(C)=CCN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1C
InChIKey: WBUFQHQZQDTYOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.88, ALogP 4.7, HBA 3, HBD 1, PSA 23.96, QED 0.64
Compound (SMILES): CC(C)=CCN1CCn2c(=S)[nH]c3cccc(c32)C1C
InChIKey: JOJGWEOPDIEOCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 287.43, ALogP 4.04, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): CCCN1CCn2c(=S)[nH]c3cccc(c32)C1C
InChIKey: IDSUVRQZWRBRDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 261.39, ALogP 3.49, HBA 3, HBD 1, PSA 23.96, QED 0.84
Compound (SMILES): CC(C)=CCN1CCn2c(=O)[nH]c3cc(Cl)cc(c32)C1C
InChIKey: VRXARPJNPFOGAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.81, ALogP 3.33, HBA 3, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): C=C(C)CN1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIKey: IIUBASIWSTXESN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 257.34, ALogP 2.11, HBA 3, HBD 1, PSA 41.03, QED 0.84
Compound (SMILES): CCCN1Cc2cccc3[nH]c(=S)n(c23)CC1C
InChIKey: MCPJZHMZVKLMDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 261.39, ALogP 3.31, HBA 3, HBD 1, PSA 23.96, QED 0.84
Compound (SMILES): CCCN1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIKey: RMWFDGMVDKRISB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 245.33, ALogP 1.94, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CC1Cn2c(S)nc3cccc(c32)CN1CC1CC1
InChIKey: AKFJHUREZCFDBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 273.41, ALogP 2.94, HBA 4, HBD 1, PSA 21.06, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3ccccc3nc-2c[nH]1
InChIKey: PWFUHHSGSJDKCU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 3.62, HBA 3, HBD 1, PSA 54.98, QED 0.69
Compound (SMILES): Nc1cc(CC(C(=O)O)c2c[nH]cn2)ccn1
InChIKey: HYHAXVLPBRMADO-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 232.24, ALogP 0.8, HBA 4, HBD 3, PSA 104.89, QED 0.72
Compound (SMILES): CNc1ccc(CC(C(=O)O)c2c[nH]cn2)cn1
InChIKey: BOHWPWFPCZGWLB-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 246.27, ALogP 1.26, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): C=CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: IPKIKTHDWDXHPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 192.18, ALogP -0.4, HBA 4, HBD 2, PSA 83.54, QED 0.63
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: HJYAFKKSAAYVHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.16, ALogP -0.95, HBA 4, HBD 2, PSA 83.54, QED 0.57
Compound (SMILES): CC(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YQYBJEBDZCPCSM-AUSIDOKSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 594.53, ALogP 1.34, HBA 13, HBD 6, PSA 218.02, QED 0.12
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CNC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FWEDWNSLCBHVQT-HYBUGGRVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha expressed in Sf-9 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 636.61, ALogP 2.37, HBA 13, HBD 6, PSA 218.02, QED 0.11
Compound (SMILES): NS(=O)(=O)CSCCCc1ccccc1
InChIKey: QRGORZPCTASMEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 245.37, ALogP 1.6, HBA 3, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): NS(=O)(=O)CS(=O)(=O)CCc1ccccc1
InChIKey: PPQITNJYZQAECF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.34, ALogP -0.11, HBA 4, HBD 1, PSA 94.3, QED 0.8
Compound (SMILES): NC1CCC(CC(C(=O)O)c2c[nH]cn2)CC1
InChIKey: QDWZLLMKOBKAAN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.3, ALogP 1.49, HBA 3, HBD 3, PSA 92, QED 0.74
Compound (SMILES): NC1CCCC(CC(C(=O)O)c2c[nH]cn2)C1
InChIKey: IJYXPKYOLPUBTD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.3, ALogP 1.49, HBA 3, HBD 3, PSA 92, QED 0.74
Compound (SMILES): O=C(O)C(CC1CCNC1)c1c[nH]cn1
InChIKey: INVOTOQAZAYERD-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 209.25, ALogP 0.58, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CC(CN)CCC(C(=O)O)c1c[nH]cn1
InChIKey: GNCKWAGRDBWVQA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 211.26, ALogP 0.95, HBA 3, HBD 3, PSA 92, QED 0.65
Compound (SMILES): Cc1nc(NC2CCCC2)c2nn(C)c(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: AIVYXSGNYNBFLN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.29, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.7
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KEDQCFRVSHYKLR-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 16780 nM (pChEMBL 4.78000020980835)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2occc2[C@@H]1CN1CC[C@H](O)C1
InChIKey: FGHHKXQJPIQMCC-KSSFIOAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro kappa-opioid receptor agonist activity in isolated rabbit vas deferens assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.31, ALogP 3.32, HBA 4, HBD 1, PSA 56.92, QED 0.84
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cc(O)c(Br)cc3CC[C@H]21
InChIKey: LGYJRJSIABNMNK-SJLPKXTDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 by using [3H]SCH-23390 as radioligand
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 344.25, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
InChIKey: GMWABBWDGBVUSH-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 475.54, ALogP 2.78, HBA 6, HBD 2, PSA 116.67, QED 0.48
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccc(F)cc1
InChIKey: BEZANDXSEWBNME-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration required against human Caspase-3
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.31, ALogP 3.06, HBA 5, HBD 2, PSA 96.36, QED 0.6