lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BPGXUIVWLQTVLZ-OFGSCBOVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 4254.7
Compound (SMILES): CCCCOc1nonc1OC1CN2CCC1CC2
InChIKey: ZOGBYEPTUKDMKV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 267.33, ALogP 1.72, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): CSCCc1nsnc1OC1CN2CCC1CC2
InChIKey: IJUQQMJVLSOUQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 285.44, ALogP 1.92, HBA 6, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): CCSCc1nsnc1OC1CN2CCC1CC2
InChIKey: LCBJFWRCLSYXCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 285.44, ALogP 2.26, HBA 6, HBD 0, PSA 38.25, QED 0.83
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)c(I)c1OC
InChIKey: XVNXOBPQNUKIJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 470.15, ALogP 2.72, HBA 4, HBD 2, PSA 67.59, QED 0.48
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(OC)ccc1I
InChIKey: WHSROPHBVONSGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: VRVIZJNFYYAUKC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 339.46, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Fc1ccc(-c2ncn(C3CC3)c2-c2ccncc2)cc1
InChIKey: VXSHGJJXHHEQII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 279.32, ALogP 4.09, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): [O-][N+]1(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CCOCC1
InChIKey: NMCVYFXROBUBLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation in A431 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.35, ALogP 3.68, HBA 7, HBD 2, PSA 95.02, QED 0.32
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1
InChIKey: WPUBKZIJROOKPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation in A431 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 443.35, ALogP 3.67, HBA 7, HBD 2, PSA 75.2, QED 0.54
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CC#CCCc1ccccc1)CC2
InChIKey: SUDXGXXSLCIRIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 1775 nM (pChEMBL 5.75)
Descriptors: MW 328.46, ALogP 4.17, HBA 2, HBD 0, PSA 8.17, QED 0.66
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCN4CCOCC4)ncc23)c1
InChIKey: RHIKOEXNOGXDPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation in A431 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)ccc1OC
InChIKey: CARAKKDHFRNODA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1
InChIKey: NDUNPMAPBHPTHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.46, ALogP 3.56, HBA 7, HBD 1, PSA 80.91, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BWQCOPNNLWVTEV-QWLCPDMRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 2276.64
Compound (SMILES): CCCN(CCC)CCC(=O)c1ccccc1
InChIKey: ZNXAGEKYXGBCDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 233.35, ALogP 3.38, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): c1nsnc1OC1CN2CCC1CC2
InChIKey: OXVYIGYBJPRJPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 211.29, ALogP 1.01, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CCCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: QFNZGJLFACGDSQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 327.52, ALogP 3.68, HBA 6, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): Clc1nsnc1OC1CN2CCC1CC2
InChIKey: NXZAXRGDZQKZHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.74, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): COc1nsnc1OC1CN2CCC1CC2
InChIKey: FKUNFLFZVYVRKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 241.32, ALogP 1.02, HBA 6, HBD 0, PSA 47.48, QED 0.79
Compound (SMILES): CCCCOc1nsnc1OC1CCNC1
InChIKey: VFPXGXOAANCRRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 243.33, ALogP 1.46, HBA 6, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): CCCCOc1nsnc1OC1CCN(C)C1
InChIKey: QJIDDKQSXNKIKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 257.36, ALogP 1.8, HBA 6, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(OC)c(I)c1
InChIKey: RWGKBVGXDDWKEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.24, ALogP 2.37, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(O)c1ccc(F)cc1)CC2
InChIKey: ARHHDTLXUBIQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.45, ALogP 4.19, HBA 3, HBD 1, PSA 28.4, QED 0.75
Compound (SMILES): Clc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1Cl
InChIKey: LJNWACYTYAWEFK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.34, ALogP 4.64, HBA 5, HBD 0, PSA 43.18, QED 0.59
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)c(NC(C)=O)cc1OC
InChIKey: LINIANRIXLAKGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.29, ALogP 2.33, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(I)c(N)cc1OC
InChIKey: FWXMZBZIPDMDCJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 391.25, ALogP 1.95, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCC)C21
InChIKey: HVBZENRYJFPJCR-ZDGBYWQASA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.27, ALogP 1.33, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CSc1ccc(-c2nc3n(c2-c2ccncc2)CCC3)cc1
InChIKey: KRMOKGAZOYGDLF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 307.42, ALogP 4.28, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
InChIKey: MJZJYWCQPMNPRM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I1R6
Assay: Inhibition of pyrimethamine-resistant form-2 Plasmodium falciparum N51I, C59R, S108N, I164L, K96N mutant expressed in Escherichia coli BL21(DE3) by Michaelis-Menten based competitive inhibition assay
Measurement: Ki = 292.3 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.69, ALogP 3.03, HBA 7, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C/C=C/CCc1ccccc1)CC2
InChIKey: TZMGYAZWNMOAIK-YCRREMRBSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 330.48, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Clc1ccc(N2CCN(C[C@@H]3C[C@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: AOSAPZYJOHCROI-WMZOPIPTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCCc1ccccc1)CC2
InChIKey: OEFBIQFHDCQKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 346.52, ALogP 5.34, HBA 2, HBD 0, PSA 8.17, QED 0.52
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCCCc1ccccc1)CC2
InChIKey: OUNLJCRDYBYRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 332.49, ALogP 4.95, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)c(Cl)c1)CC2
InChIKey: MVJJASJBZKVQAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 389.33, ALogP 5.31, HBA 3, HBD 0, PSA 17.4, QED 0.55
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc(Cl)cc1)CC2
InChIKey: LGTBVYLCBKIMPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 354.88, ALogP 4.66, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccc([N+](=O)[O-])cc1)CC2
InChIKey: AGLZDATUFHWVOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.43, ALogP 3.91, HBA 5, HBD 0, PSA 60.54, QED 0.38
Compound (SMILES): c1ccc(Cn2c3c(c4ccccc42)CN(CCCOc2ccccc2)CC3)cc1
InChIKey: YOTAKMDVJZTBPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.53, ALogP 5.52, HBA 3, HBD 0, PSA 17.4, QED 0.38
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-ZYOSVBKOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 40 min.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C=CC[C@H]1C(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C21
InChIKey: AIOPERPCMDNFTR-GNXJLENFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 40 min.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 301.34, ALogP 2.52, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCO)CC2
InChIKey: REXSIWOVNKPQKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 244.34, ALogP 1.92, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): COc1ccc(C(=O)CCN2CC=C(c3ccc(Cl)cc3)CC2)cc1OC
InChIKey: OTFCAEHQGHXHIQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.89, ALogP 4.72, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GXYFOTLYHIPWJN-PRRWBIQWSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3256.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: CLTBAABCCOMJGL-OWXYNRGYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 3256.82
Compound (SMILES): Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)cc1Cl
InChIKey: UXAHKDYRRLVTBS-SJLPKXTDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of human dopamine D4 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1
InChIKey: BMHFYKFUMFQHOX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 330.41, ALogP 5.22, HBA 3, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)c1ccccc1
InChIKey: IAZRWWTVBUBBTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.41, ALogP 4.14, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ZNPAWFSOBVFMBL-JMSBQAOTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 3340.85
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ZNPAWFSOBVFMBL-KOLXRGLSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 3340.85
Compound (SMILES): c1ccc([C@H]2C[C@@H]2CN2CCN(c3ccccc3)CC2)cc1
InChIKey: DDRAKDPEZWFDFW-UYAOXDASSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 as competitive ligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 292.43, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: SPGBOZVYWAFGMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 334.46, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOc1ccccc1)CC2
InChIKey: UHSYNJWZYRBRKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 320.44, ALogP 4.01, HBA 3, HBD 0, PSA 17.4, QED 0.66
Compound (SMILES): O=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: KFKHOLUDECOBTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation in A431 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.28, ALogP 2.83, HBA 7, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1
InChIKey: PEWGDLTXNPKKLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.25, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): O=C(CCN1CC=C(c2ccccc2)CC1)c1ccccc1
InChIKey: OSRVKAUUJYWPIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 291.39, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: GXYFOTLYHIPWJN-DKIOZIDVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 3256.82
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OLGLBVCVFJOXSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.38, ALogP 4.19, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: VNTOFUWITKZULK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.84, ALogP 4.7, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1
InChIKey: BGRWHVFEYKSPFE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.74, ALogP 5.46, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CCN(CC)CCC(=O)c1ccccc1
InChIKey: YZTCGYARZGKANI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 205.3, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): C=CC[C@H]1C(=O)N(S(=O)(=O)c2cccc3ccccc23)[C@H]2CCN(C(=O)OCc3ccccc3)C12
InChIKey: TVSPRIRMHVAWPW-QRKINALSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 40 min.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 490.58, ALogP 4.34, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): O=C(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SRQBKAXEENMWFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation in A431 cells
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 388.23, ALogP 3.42, HBA 6, HBD 3, PSA 100.03, QED 0.6
Compound (SMILES): O=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccccc1
InChIKey: SJUGUCWHNWWFDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.42, ALogP 4.19, HBA 2, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: SMYRLHVRGXBMTQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by competitive inhibition assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.34, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: UWXLQEOSAWVEHW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOCc1ccccc1)CC2
InChIKey: HEBDLMZEGPOGHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 334.46, ALogP 4.14, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCOc1ccc(F)cc1)CC2
InChIKey: FMAIFDDMIAMMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.4, ALogP 3.75, HBA 3, HBD 0, PSA 17.4, QED 0.73
Compound (SMILES): Cn1c2c(c3cccc(Cl)c31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BERZXAZRUSUWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BIAQFRMPCAQOSD-JBGZKDQYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 3318.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: NJPGJWZFYSEPAL-IJGNONSOSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 3385.8
Compound (SMILES): COc1cccc2c3c(n(C)c12)CCN(CCCOc1ccc(F)cc1)C3
InChIKey: HKDVQRRLOSMVKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCN(CCCOc2ccc(F)cc2)C1
InChIKey: ZIYXMKSJNWAUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: UUVXQOJRYRAKLO-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 = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 316.43, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DRRXRVPBQMDXNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.73, ALogP 6.01, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: IPTPJVIPJMEHMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.85, ALogP 4.43, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(Cl)ccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BCQBDOPTUDKMGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIKey: PSTRHXXTJCTUNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.82, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: SXQKIPLAINGNGZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 388.28, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: RRVKHXCYCBGYBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 343.83, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: SDTHWAALASORTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.37, ALogP 4.33, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): c1ccc(OCCCN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: IXCFIKTWJYDNHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor expressed in NIH3T3 cells using [3H]ketanserin as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.41, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ZNPAWFSOBVFMBL-OWCOAUBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3340.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XHUMGJMBMCOFSL-MPMZKQSVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Tested against neuropeptide Y2 receptors using SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3340.85
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: SAJIEHIWVVUUEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against Dopamine receptor D2 in bovine striatal homogenate using 200 pM [3H]- spiperone and 250 nM unlabeled ketanserin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.83, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCNC(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: GTSKJKLIBMLPHF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.29, ALogP 4.77, HBA 3, HBD 1, PSA 46.4, QED 0.63
Compound (SMILES): CCCNC(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: ALIHBSWIQNXFFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.37, ALogP 3.07, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1C(Br)C3Br)C(=O)C2
InChIKey: OBSODVFXWXEQLQ-BJPVNYJMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for half-maximal inhibition of binding of [3H]vasopressin to Vasopressin V2 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.36, ALogP 4.96, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): CCCNC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: BNARFTPGNAZUGB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 327.82, ALogP 3.72, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCC(C)(C)C1
InChIKey: XBELINVRDYBWOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): OCC(O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: JLXPNVOGDZTOJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation in A431 cells
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.24, ALogP 2.3, HBA 7, HBD 4, PSA 103.19, QED 0.51
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged human TNKS-2 (849 to 1166 residues) expressed in in insect sf21 cells preincubated for 2 hrs followed by substrate addition measured after 30 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)cc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AMIWNBPSEQZDCD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against Coagulation factor Xa (factor Xa)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.4, ALogP 4.43, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): CC1CN(c2cccc(Cl)c2)NC(=O)N1O
InChIKey: VMARBRMWTHNTOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 241.68, ALogP 1.86, HBA 3, HBD 2, PSA 55.81, QED 0.74
Compound (SMILES): CCCSc1nsnc1C1CN2CCC1C2
InChIKey: YTGOXLHANZIGKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 255.41, ALogP 2.46, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CCCSc1nsnc1OC1CN2CCCC1C2
InChIKey: XZSKFNOPUAZERB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CCCSc1nsnc1OC12CCCN(CC1)C2
InChIKey: CAMNRYWGSIAURC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 285.44, ALogP 2.66, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): Cc1c(F)c(Oc2cccc(CN)c2)cc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: VPUTUVHMDQSNDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against Coagulation factor Xa (factor Xa)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.4, ALogP 4.6, HBA 4, HBD 3, PSA 94.35, QED 0.43
Compound (SMILES): CCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: ZCWFZQVJDGFYIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 269.37, ALogP 1.8, HBA 6, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): CCCCOc1nccnc1OC1CN2CCC1CC2
InChIKey: FNQZTUYWIIREAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 277.37, ALogP 2.13, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): O=C1NC(c2ccccc2)Nc2ccccc21
InChIKey: BIVGFFFLVZMILM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 224.26, ALogP 2.54, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCOc1nsnc1OCCN(C)C
InChIKey: UKVGGASCUICEHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) radioligand in rat hippocampus membranes.
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 245.35, ALogP 1.66, HBA 6, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(C)nc2-c2cccc(C)n2)cc1
InChIKey: KWEXRMBBNFWOIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 279.34, ALogP 3.47, HBA 4, HBD 0, PSA 39.94, QED 0.74