lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc2ccccc2c1
InChIKey: URXJHZXEUUFNKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Enzymatic Assay for Thrombin: The thrombin assay utilizes a fluorogenic peptide substrate (Boc-VPR-AMC (R&D Systems) and was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed. John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 170.22, ALogP 2.12, HBA 1, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CO)[C@@H]2C(=O)NO)cc1
InChIKey: VOEOVKSVTSGALB-ZGTCLIOFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 358.42, ALogP 0.21, HBA 6, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): COc1ccc(CSCC2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1
InChIKey: WNQMYJZKTYVQPU-BPGUCPLFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 494.64, ALogP 3.16, HBA 7, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-YSSMNDQQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-UJWBSGRQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: WSJDGYQMKFQVEE-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by modified Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: NZSFZOFCTJTVCG-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 484.48, ALogP 2.44, HBA 6, HBD 4, PSA 152.69, QED 0.34
Compound (SMILES): COc1ccccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: ZDNMYLJFYAXNHH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 287.31, ALogP 2.15, HBA 5, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-GBESFXJTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-BZSNNMDCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro Enzyme Inhibitory activity measured against Trypsin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-SJBAFXMYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(COCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZAVWWISQYKVWCT-GFOWMXPYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.54, ALogP 2.43, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: PBBQFNAAZVQRCL-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): COc1cc(O[C@H](C)c2cc[n+]([O-])cc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: CDEVBWPFXJVAJS-GOSISDBHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 521.55, ALogP 4.37, HBA 6, HBD 0, PSA 95.25, QED 0.35
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: KKTZALUTXUZPSN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of Mutated in ataxia telangiectasia protein ATM kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc(N2CCOCC2)c1
InChIKey: WBFLEGHXVSARIM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 275.28, ALogP 2.28, HBA 4, HBD 0, PSA 42.68, QED 0.84
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)cc2c(=O)[nH]1
InChIKey: KSAWXERTKCUAMY-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.43, ALogP 2.03, HBA 6, HBD 5, PSA 161.48, QED 0.33
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(C#N)c4)nc23)CC1
InChIKey: NOXKXEGQEYPIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: CSJQHPSSYYSCPO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1R expressed in CHO cells membrane
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 262.31, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.88
Compound (SMILES): [I-].[I-].c1ccc2c[n+](CCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: SKBWCVHLMBMJOF-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): C=CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: QZCFNSMZIHOQQD-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 494.5, ALogP 1.66, HBA 7, HBD 5, PSA 172.92, QED 0.23
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XOOXBIFEOHDRHE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 528.7, ALogP 5.32, HBA 6, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KCKFHONGIZWYTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.5, ALogP 4.29, HBA 5, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)cc1
InChIKey: VQGMYZTZXCOYRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc23)CC1
InChIKey: JAYOKUDGYAUIEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CC4)nc23)CC1
InChIKey: LVNGFTRMMWFHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CCc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: CMTLMUAHYIMWAR-VQIMIIECSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.38, ALogP 3.21, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: DUJBUFXUMONRHW-CRAIPNDOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: LAESGVNRTUJYLC-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 482.49, ALogP 1.49, HBA 7, HBD 5, PSA 172.92, QED 0.27
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(C#N)cc4)nc23)CC1
InChIKey: CDOSRLXPFHPFFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: KYDGECOJEBVKCG-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.47, ALogP 1.1, HBA 7, HBD 5, PSA 172.92, QED 0.29
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)c1ccccc1
InChIKey: GOZOOJYBIIQGLI-HRCADAONSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.47, ALogP -0.59, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(O)CCC(=O)C3
InChIKey: QOEVQPWLYUDAHW-FBPXKMNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]U-69593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.87
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1
InChIKey: QIDPSTINRHXLAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 403.31, ALogP 4.93, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: DGMQDIYAUICBAP-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)Nc4ccc(F)cc4)nc23)CC1
InChIKey: ZUEGCTDXCINXIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 367.43, ALogP 4.16, HBA 3, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: AGHYTYHVVBPCJJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: SRDURPKSZWLTCE-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 398.59, ALogP 6.39, HBA 0, HBD 0, PSA 7.76, QED 0.2
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: MPCPKEVLJBWMIX-ARDORAJISA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 464.74, ALogP 5.62, HBA 2, HBD 0, PSA 14.24, QED 0.28
Compound (SMILES): Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: UWRYZPNTWHJNBA-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 513.48, ALogP 0.91, HBA 7, HBD 5, PSA 195.78, QED 0.25
Compound (SMILES): Cc1nc2ccc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: QWRUEFVZDOSFGC-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 499.5, ALogP 1.38, HBA 7, HBD 5, PSA 178.71, QED 0.26
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: HUNAHFSCHFYPCK-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 514.51, ALogP 1.81, HBA 7, HBD 5, PSA 172.92, QED 0.24
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccs4)nc23)CC1
InChIKey: ZILUQQBNFFJRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccsc4)nc23)CC1
InChIKey: MFHQYQOIPCWNJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(N(CCF)Cc2ccc3nc(CO)[nH]c(=O)c3c2)cc1)C(=O)O
InChIKey: LYMIAMXVRJHJGC-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.48, ALogP 1.44, HBA 7, HBD 5, PSA 172.92, QED 0.25
Compound (SMILES): CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O
InChIKey: HCNHZOGZOBKLPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor by radioligand displacement assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 384.52, ALogP 3.56, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCCC4)nc23)CC1
InChIKey: XZPGIQSKRLUYSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 340.47, ALogP 3.89, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCC4)nc23)CC1
InChIKey: ZWNFGXDUPNOZMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.44, ALogP 3.5, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCC4)nc23)CC1
InChIKey: CGNOEAKWDFGWNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.42, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)c1
InChIKey: JZEMGYDWCXCAQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(C)(=O)=O)nc23)CC1
InChIKey: OWQAKCJQWBWSAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.41, ALogP 1.74, HBA 4, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholine esterase (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LGMHHHCIIPHTFW-NREVGYPESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory constant against HIV-2 protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 735.93, ALogP 4.64, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CCCCCCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: WXJVFUSXRRBQQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 356.51, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: YMWXFJKDJUQLBH-YBZGWEFGSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 478.77, ALogP 6.01, HBA 2, HBD 0, PSA 14.24, QED 0.24
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(C3CCOC3)c2c1
InChIKey: CDJBWPMAVJSWPS-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity towards P-kallikrein
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 3.88, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): CC(=O)CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: DGXVTJUIIXAVRK-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.5, ALogP 1.87, HBA 7, HBD 4, PSA 169.76, QED 0.31
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIKey: MELXFZCPTHLTNJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: OPIDMBKDLIZFRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.37, ALogP 2.12, HBA 3, HBD 3, PSA 73.05, QED 0.79
Compound (SMILES): Cc1cc(O)c(C)c2sc(NCc3cccnc3)nc12
InChIKey: WNYIJFWJLXADJB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 285.37, ALogP 3.63, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: HHLFEKGPFKSEJX-FQUBMZHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]U-69593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 371.48, ALogP 2.82, HBA 5, HBD 1, PSA 59, QED 0.88
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: PYIHTIJNCRKDBV-UHFFFAOYSA-L
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: ALKAIHQLNXLYFB-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.47, ALogP 1.95, HBA 7, HBD 4, PSA 176.48, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: ZUICQLWFCKUDMO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 563.74, ALogP 3.58, HBA 7, HBD 3, PSA 125.04, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(O)cc1
InChIKey: QVDOSWZUBZJJCH-YTQUADARSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.59, ALogP 0.69, HBA 7, HBD 5, PSA 189.44, QED 0.13
Compound (SMILES): COCCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: BTQKCPSKQILXRA-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 510.55, ALogP 2.32, HBA 7, HBD 4, PSA 161.92, QED 0.25
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
InChIKey: QVMLKXWAMDYBPU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCC[n+]1cccc2ccccc21
InChIKey: VAHMYLLZBSPZJZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): COc1cc2nc(NCc3cccnc3)sc2c(OC)c1O
InChIKey: AAFZJNQGJYIQOB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 317.37, ALogP 3.03, HBA 7, HBD 2, PSA 76.5, QED 0.75
Compound (SMILES): Cc1c(O)c2ccccc2c2nc(NCc3cccnc3)sc12
InChIKey: VTNPGTRINXGCBA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.41, ALogP 4.47, HBA 5, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MMOBDSFVSOBMOV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human matrix metalloprotease-2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 558.68, ALogP 2.59, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: POSGXQYVXRDBTO-OBAATPRFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.69, ALogP -1.81, HBA 7, HBD 9, PSA 268.36, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: MXPMNTOAZLMXKC-KUYBKGITSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 711.83, ALogP -0.27, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=c1cc(-c2ccc(-c3cccc4ccccc34)cc2)sc(N2CCOCC2)c1
InChIKey: RPXUZXKPLIIOMI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.52, ALogP 5.43, HBA 4, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N)c1
InChIKey: LUVBCUPQADXATH-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.5, ALogP 1.5, HBA 7, HBD 5, PSA 178.71, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1
InChIKey: FUYGZJGUDRONJU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 374.51, ALogP 3.96, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): Nc1cc(OCC2CCCCC2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ALNJIRVGTQKZMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 377.47, ALogP 2.41, HBA 7, HBD 3, PSA 133.22, QED 0.7
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 5 mins by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): Cc1nc2ccc(CN(CCBr)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: AJAZCVVSAZICPC-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 545.39, ALogP 2.68, HBA 6, HBD 4, PSA 152.69, QED 0.27
Compound (SMILES): COc1cc(CCCc2ccccc2)ccc1CC(C)N
InChIKey: ZGGKVIHEOVKYJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 283.42, ALogP 3.76, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
InChIKey: PHTYZLGTCMSKSQ-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.94, ALogP 2.96, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C)c1
InChIKey: MMHJXRXOQUNCTE-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.52, ALogP 2.61, HBA 6, HBD 4, PSA 152.69, QED 0.35
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIKey: PWKIXUGLRAVBKW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 447.37, ALogP 4.66, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UOHMQWQGAJAUGT-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (Escherichia coli)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 652.74, ALogP 2.43, HBA 8, HBD 6, PSA 157.58, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LAJGZZDBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LJWNLINESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: YBKLJTXDSBEVRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.41, ALogP 3.26, HBA 8, HBD 3, PSA 145.58, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: WWJLGEMPECUYJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.41, ALogP 4.17, HBA 8, HBD 2, PSA 111.72, QED 0.72
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Tested in vitro for inhibition of EGF-receptor tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCCCCC[n+]2ccccc2)cc1
InChIKey: QUVZFYMCLQXFIQ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.42, ALogP 3.3, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: YBZAKGBWIWSXTC-QLBXQKMFSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 436.69, ALogP 4.84, HBA 2, HBD 0, PSA 14.24, QED 0.37
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro binding affinity for Tachykinin receptor 2 of human-CHO cells using 125 I-NKA radioligand
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(N)c3)cc2c(=O)[nH]1
InChIKey: WHPNNLNICFSLDK-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.48, ALogP 1.5, HBA 7, HBD 5, PSA 178.71, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1N=O
InChIKey: IRBHAVXRXYJMRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 406.47, ALogP 2.81, HBA 9, HBD 3, PSA 162.65, QED 0.59
Compound (SMILES): COc1cc(OC(C)c2cccnc2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: GYIPLZXDPSSLOV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor (rOTr) in DES pretreated rat uterine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.56, ALogP 4.99, HBA 6, HBD 0, PSA 81.2, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1
InChIKey: VECOVVSVBRZIJA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.47, ALogP 3.29, HBA 5, HBD 0, PSA 54.9, QED 0.7
Compound (SMILES): CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: HWYZEJDWSUNZPS-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1
InChIKey: IVRXDSYEBGHJBD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.46, ALogP 3.15, HBA 4, HBD 1, PSA 48.29, QED 0.82
Compound (SMILES): CC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@@H](O)c1ccccc1
InChIKey: OVJYKTHYJGDFFS-DRMVORACSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 401.42, ALogP -0.03, HBA 10, HBD 5, PSA 145.78, QED 0.38
Compound (SMILES): [I-].[I-].c1cc[n+](CCCCC[n+]2ccccc2)cc1
InChIKey: DMULUFYFWABVOT-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 228.34, ALogP 2.13, HBA 0, HBD 0, PSA 7.76, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: XCEVNDYZCVEEJT-YASXMZIQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 548.09, ALogP 7.27, HBA 3, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3C4CCC(CC4)N3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: RHNOFZVTGNOXAN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a receptor
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 527.67, ALogP 7.01, HBA 3, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): COc1cc(CCc2ccccc2)c(OC)cc1CCN
InChIKey: YIMMOGDNQSRZTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 285.39, ALogP 2.99, HBA 3, HBD 1, PSA 44.48, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-TUCRWICHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-SSNHPIBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity of compound towards mouse Melanocortin-3 receptor (mMC3R); partial agonist
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OHBCPCNJWIQQPW-YRCZKMHPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZJZJSTFJNWUUAH-SSNHPIBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity to the mouse Melanocortin-3 receptor (mMC3R)
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 735.85, ALogP 0.57, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O
InChIKey: HPMKMPNNTLGDLY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.28, ALogP 4.92, HBA 7, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): CSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: JBKFSYGZKCTBDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 373.48, ALogP 4.88, HBA 8, HBD 2, PSA 102.49, QED 0.53
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)cc2c(=O)[nH]1
InChIKey: GEAIKQKORIAWLH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.47, ALogP 2.39, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1
InChIKey: COSSAOQSSXDIQW-JGVFFNPUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3C)cc2)CC1
InChIKey: DCSHODGQAYSURK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 407.51, ALogP 4.08, HBA 5, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: FXIPXWLVYIHFEP-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.48, ALogP 3.63, HBA 4, HBD 0, PSA 39.5, QED 0.72
Compound (SMILES): CC1CCCC(C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: RGULNTQENHHTRC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.49, ALogP 5.26, HBA 3, HBD 0, PSA 36.26, QED 0.67