lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: RBMYTMOTFNHDMY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.5, ALogP 3.56, HBA 6, HBD 1, PSA 79.82, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: ORJIHHLJBCQRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2cc1OC
InChIKey: JIJZJOKGJUGWGQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 472.89, ALogP 3.56, HBA 8, HBD 1, PSA 122.96, QED 0.44
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)c2cc1OC
InChIKey: QFDXVHYLKILFEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.34, ALogP 4.31, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(OC)cc(OC)c2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PONKMSIAUNHYAM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 617.75, ALogP 3.22, HBA 9, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccoc4)nc23)CC1
InChIKey: BUNPANXQBOTFPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: APBQZGMPUKSIHU-PZCBAQPOSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 492.8, ALogP 6.4, HBA 2, HBD 0, PSA 14.24, QED 0.21
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccco1
InChIKey: FGXHCLGVMUGKNO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C
InChIKey: IKIAJUVGDUYASS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against arachidonate 5-lipoxygenase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 377.49, ALogP 3.19, HBA 6, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): CCNc1nc2c(C)c(C)c(O)c(Cc3cccnc3)c2s1
InChIKey: GVICCSAPBVEDOP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: JJDBTUIYFOHXHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 300.41, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccncc4)nc23)CC1
InChIKey: UJDAYRGTKPOMIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: QJVPWUIKUDMGJM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 355.4, ALogP 4.64, HBA 3, HBD 3, PSA 92.11, QED 0.37
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccn4)nc23)CC1
InChIKey: SVTBFKBDZPYGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CC2C(=O)N(c3ccccc3)C(=O)C2C12CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: DNKOFMRKTNVFCE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 603.54, ALogP 3.78, HBA 5, HBD 0, PSA 95.07, QED 0.39
Compound (SMILES): C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: SQQYANUOIIXAQM-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.47, ALogP 1.33, HBA 7, HBD 5, PSA 178.71, QED 0.26
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: SOTRSERIYXCWEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.46, ALogP 2.87, HBA 7, HBD 1, PSA 103.61, QED 0.69
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(=O)O)cc4)CC3)c2cc1OC
InChIKey: GVGODJHCCDANKD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.46, ALogP 2.7, HBA 7, HBD 2, PSA 117.12, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: WCZJQEWLLYRYTJ-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 458.58, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: PFSYJJKLBNXBAA-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
InChIKey: BWFMIRCEDYTFMB-GDUXWEAWSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.72, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(C2CCCCC2)C2CCCCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: FCHACJJPJSMUHO-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 = 8.82 nM (pChEMBL 8.050000190734863)
Descriptors: MW 645.89, ALogP 5.53, HBA 7, HBD 3, PSA 125.04, QED 0.13
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(S(C)(=O)=O)cc4)CC3)c2cc1OC
InChIKey: HFZZOOLNJARBCZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.54, ALogP 2.4, HBA 8, HBD 1, PSA 113.96, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: DCAZVIOPJLDWSQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 423.47, ALogP 3.01, HBA 7, HBD 1, PSA 89.05, QED 0.67
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(O)cc4)CC3)c2cc1OC
InChIKey: CLXLWYNBXZPQPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.45, ALogP 2.71, HBA 7, HBD 2, PSA 100.05, QED 0.64
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(-c5ccccc5)cc4)CC3)c2cc1OC
InChIKey: OAVBAZINNJPEFY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 469.55, ALogP 4.67, HBA 6, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: RZOKGLLXJIRPFE-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required to inhibit 50% activity of Thymidylate synthase was determined
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 510.48, ALogP 1.24, HBA 7, HBD 5, PSA 172.92, QED 0.24
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1
InChIKey: HLWKBMWAJJZWIT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 417.51, ALogP 4.67, HBA 4, HBD 3, PSA 97.43, QED 0.4
Compound (SMILES): CCSc1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: PTCHEYWURWFAME-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.52, ALogP 5.75, HBA 4, HBD 3, PSA 92.11, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: VGKVWATXDPBYQQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.52, ALogP 4.43, HBA 5, HBD 3, PSA 126.25, QED 0.3
Compound (SMILES): O=P(O)(O)C(O)(CCCNc1nc(Nc2ccccc2)c2ncn(C3CCCC3)c2n1)P(=O)(O)O
InChIKey: QODSLTYMDNUZDN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 526.43, ALogP 2.88, HBA 9, HBD 7, PSA 202.95, QED 0.15
Compound (SMILES): CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1
InChIKey: HWLBLFBLGGVDBT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 533.63, ALogP 4.72, HBA 7, HBD 0, PSA 64.76, QED 0.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: SBRLCMBVANZVEY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 465.51, ALogP 3.18, HBA 8, HBD 1, PSA 106.12, QED 0.55
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OC
InChIKey: ZWSUFCVOLVLTHS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 449.56, ALogP 4.3, HBA 6, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): COc1ccc(-c2noc(CN3C(=O)c4ccccc4C3=O)n2)cc1
InChIKey: LEZMJMGYBFDCRT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.32, ALogP 2.54, HBA 6, HBD 0, PSA 85.53, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1
InChIKey: KBKAAXBPTLCJPV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.29, ALogP 2.53, HBA 5, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(C(=O)Nc3ccc(C(=O)O)cc3)cnc21
InChIKey: LOQCWYZQTILXOB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for Retinoic Acid Receptor alpha (RAR alpha).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 353.42, ALogP 3.78, HBA 4, HBD 2, PSA 92.18, QED 0.88
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)cc4Cl)CC3)c2cc1OC
InChIKey: PEEYCZZGRFMAMQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 462.34, ALogP 4.31, HBA 6, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([S+](C)[O-])cc4)CC3)c2cc1OC
InChIKey: MUEDUMCTMMTQDB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.54, ALogP 2.74, HBA 7, HBD 1, PSA 102.88, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QKCLEYVZSSGGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 245.33, ALogP 2.38, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): CCOC(=O)c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12
InChIKey: HFJGYMWRWBLILC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.4, ALogP 4.26, HBA 4, HBD 1, PSA 59.91, QED 0.55
Compound (SMILES): COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: BHBPTTBKKZBFIQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 522.61, ALogP 5.05, HBA 7, HBD 0, PSA 70.75, QED 0.27
Compound (SMILES): CC(=O)Nc1ncc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QPPKZPPBKXTTNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.34, ALogP 1.73, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: VHSNTJWPNYCXNM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 520.59, ALogP 4.8, HBA 7, HBD 0, PSA 70.75, QED 0.32
Compound (SMILES): O=C(c1cn(Cc2c[nH]cn2)cc1-c1cccc2ccccc12)N1CCCCC1
InChIKey: UAXBMXKMEVRQFS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase activity against H-Ras
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.48, ALogP 4.71, HBA 3, HBD 1, PSA 53.92, QED 0.55
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC3(CC2)C2C(=O)N(c4ccccc4)C(=O)C2CN3C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: FTFGWRNMMHQZBL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 725.66, ALogP 5.23, HBA 7, HBD 0, PSA 113.53, QED 0.25
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)C[C@]12CCc1ccccc1C2
InChIKey: XALNSWJGDWVXQW-MVSWAQHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 457.57, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.72
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3C23CCN(CC2CC2)C(C4)[C@]3(O)C[C@@]12CCc1ccccc1C2
InChIKey: XALNSWJGDWVXQW-DMKPSNCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 457.57, ALogP 3.31, HBA 5, HBD 2, PSA 70, QED 0.72
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(C(C)C)cc4)CC3)c2cc1OC
InChIKey: NGLVEDVJUSTABP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.6, ALogP 4.51, HBA 6, HBD 1, PSA 63.08, QED 0.35
Compound (SMILES): Cc1nc2ccc(CN(CCS)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: POPMWACNENEVTF-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 498.56, ALogP 2.22, HBA 7, HBD 5, PSA 152.69, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QHMBKCCJSCSGHG-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: inhibitory activity against purified HIV-1 protease in a standardized spectrophotometric assay expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 614.74, ALogP 0.65, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cc(OC)cc2OC)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: UGEYJONPMBOKNN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 647.77, ALogP 3.23, HBA 10, HBD 3, PSA 152.73, QED 0.11
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(C(=O)NCCCP(=O)(O)CP(=O)(O)O)cc3)c3ncnc(N)c23)c1
InChIKey: ZCZUEGQEDAZTFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 559.46, ALogP 3.2, HBA 8, HBD 5, PSA 189.89, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QZBGFQPYINAGJE-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 686.7, ALogP 1.21, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCNCC3)c2n1)c1ccc(F)cc1
InChIKey: PFYBRKGVXVKJNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 338.39, ALogP 3.42, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(Nc1ccc2[nH]cc(C3CCN(CCc4ccccc4)CC3)c2n1)c1ccc(F)cc1
InChIKey: KSMURUARAUFRFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 442.54, ALogP 5.38, HBA 3, HBD 2, PSA 61.02, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCOP(=O)(O)CP(=O)(O)O)cc3)c3ncnc(N)c23)c1
InChIKey: FANHBTVFYGHUDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.4, ALogP 3.56, HBA 8, HBD 4, PSA 170.02, QED 0.24
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1
InChIKey: KOUDKWPXLHHVKW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 449.56, ALogP 4.34, HBA 6, HBD 1, PSA 79.82, QED 0.58
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC
InChIKey: CDPYJPHBGSGNJS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.53, ALogP 4.12, HBA 6, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: IURHNFGBYOFFDB-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.44, ALogP 4.08, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: FVKKWABAYMXQSO-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.49, ALogP 1.28, HBA 7, HBD 5, PSA 172.92, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCC3C4)[nH]c2n(CCC)c1=O
InChIKey: HYCKHKJSMKSLHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 330.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4C=CC3C4)[nH]c2n(CCC)c1=O
InChIKey: LMZOGRHOEMOQIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 328.42, ALogP 2.39, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): Oc1cc(-c2ccccc2)c2nc(NCc3cccnc3)sc2c1
InChIKey: HHQACTUZFHCQLS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.42, ALogP 4.68, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): Cc1c(O)c(C)c2sc(NCc3cccnc3)nc2c1C
InChIKey: CPOKLAZBYHVJKJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 299.4, ALogP 3.93, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCNCC3)c2n1
InChIKey: LXZJUOMETYSHFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 258.32, ALogP 1.99, HBA 3, HBD 3, PSA 69.81, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)CC3)c2cc1OC
InChIKey: XKSMEFRXIYPOHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.99, ALogP 5.45, HBA 7, HBD 1, PSA 89.05, QED 0.36
Compound (SMILES): CCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: AGNQRCZHJFDENL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.47, ALogP 4.54, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): CCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: QGXMSFNQAWXAHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.44, ALogP 4.15, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCC[n+]2ccccc2)cc1
InChIKey: UOOOOWOODBZUKX-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.45, ALogP 3.69, HBA 0, HBD 0, PSA 7.76, QED 0.46
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: XUZFASKPALAKMB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.51, ALogP 3.53, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC
InChIKey: GOEYZQLJWKUWHZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 427.89, ALogP 3.65, HBA 6, HBD 1, PSA 79.82, QED 0.68
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(N)cc5)cc4)CC3)c2cc1OC
InChIKey: RTDLRBLOZVYIHO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.56, ALogP 4.38, HBA 8, HBD 2, PSA 115.07, QED 0.38
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc(C)cc5)cc4)CC3)c2cc1OC
InChIKey: HUHZGAWBFDEQRC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.57, ALogP 5.1, HBA 7, HBD 1, PSA 89.05, QED 0.39
Compound (SMILES): CCN1CC=C(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: KKMBLUZZKPJQGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.42, ALogP 4.06, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 63.68 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.46, ALogP 1.61, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: BRPKVBJRSAQMFV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.4, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: QJIHTEXMXZZXDS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.32, ALogP 2.15, HBA 5, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): CCNc1nc2c(C)c(Cc3cccnc3)c(O)c(C)c2s1
InChIKey: JRQGTFOVYZJVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CCc1c(O)c(OC)c(Cc2cccnc2)c2nc(NC)sc12
InChIKey: DJDVLAQLBAQKTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against the production of leukotriene B4 (LTB4) in glycogen-induced peritoneal cells of rat
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 329.43, ALogP 3.6, HBA 6, HBD 2, PSA 67.27, QED 0.75
Compound (SMILES): C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UXSKXNXFSBXXNG-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.51, ALogP 2.47, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIKey: PLAJAOHXCUUQEL-ZKZAAWJASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 538.65, ALogP 2.13, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CCCCN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)nc23)CC1
InChIKey: SXEHINGRRBPCRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.49, ALogP 4.93, HBA 3, HBD 2, PSA 61.02, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCCc2ccccc21
InChIKey: GBNKGLWEDJOYBL-SZMVWBNQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.51, ALogP -0.19, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccccc4)CC3)c2cc1OC
InChIKey: IOBJUORGEFFXQH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.45, ALogP 3, HBA 6, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: QOBOPYHDHUJROO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta phosphorylation
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 411.44, ALogP 3.14, HBA 6, HBD 1, PSA 79.82, QED 0.71
Compound (SMILES): COCCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: GWKMJJSMEDKWOA-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of thymidylate synthase
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 496.52, ALogP 1.93, HBA 7, HBD 4, PSA 161.92, QED 0.29
Compound (SMILES): Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: KMIALRSTGSQGJI-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 496.52, ALogP 1.67, HBA 7, HBD 5, PSA 172.92, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JNZPDTSWERXJKG-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 686.78, ALogP -1.19, HBA 8, HBD 9, PSA 281.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AWPSZBFASWADLU-LJWNLINESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 686.78, ALogP -1.19, HBA 8, HBD 9, PSA 281.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZACRQOAPRSMDDR-CQJMVLFOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 675.75, ALogP -1.86, HBA 8, HBD 10, PSA 297.04, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UBLNHOLZZIWLTH-KMSCUOMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 761.89, ALogP 1.08, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): Cc1ccc(-c2ccc(-c3cc(=O)cc(N4CCOCC4)s3)cc2)c2ccccc12
InChIKey: WJKXTEXQFFTJQR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 413.54, ALogP 5.74, HBA 4, HBD 0, PSA 29.54, QED 0.43
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)C1CCCCC1
InChIKey: PBMZSYYXSHEKKY-GBESFXJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 494.64, ALogP 1.19, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COC(=O)N[C@]1(C(N)=O)OC(CO)C(O)C(O)C1O
InChIKey: ZQTAMPRAONLFQI-XFNNLRLESA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory binding constant against glycogen phosphorylase B
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.23, ALogP -4, HBA 8, HBD 6, PSA 171.57, QED 0.3
Compound (SMILES): Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: JLCLWKXSKWZVJB-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of partially purified thymidylate synthase (TS)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 484.48, ALogP 2.26, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: IHXAFBNVJSPXTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 528.8
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccccc1
InChIKey: JXRKSYPTADMDFW-PVAVHDDUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Prothrombin
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.48, ALogP 0.52, HBA 4, HBD 3, PSA 130.88, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: SPTXJZHACPMACC-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 686.7, ALogP 1.21, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1cc(F)cc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: KDYPVPWYOGIVQF-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 686.7, ALogP 1.21, HBA 8, HBD 6, PSA 175.32, QED 0.13
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LYHLPPXMBKMSSZ-NFSPSGFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 688.72, ALogP 2.71, 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](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UBLNHOLZZIWLTH-BBACVFHCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity to the mouse Melanocortin-1 receptor (mMC1R)
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 761.89, ALogP 1.08, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)c3ncnc(N)c23)c1
InChIKey: UVIMLVOKKVNPHX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of Src protein tyrosine kinase using the Scintillation proximity kinase assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 360.37, ALogP 3.38, HBA 6, HBD 2, PSA 103.26, QED 0.58
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: PMSGJGLFWZJSFR-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 9150 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.53, ALogP 4.86, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(C3C=CCCC3)cc2)C(=O)NO)cc1
InChIKey: MEVLEABHOAUFQW-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.76, ALogP 5.36, HBA 6, HBD 2, PSA 95.94, QED 0.15
Compound (SMILES): CCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human matrix metalloprotease-1
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C#CCN(Cc1ccc2nc(CNC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RKVCRYISJQHHBH-QFIPXVFZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 533.54, ALogP 1.25, HBA 7, HBD 5, PSA 181.79, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc(N(CCO)Cc2ccc3nc(CO)[nH]c(=O)c3c2)cc1)C(=O)O
InChIKey: UAVZFMUWPNWYLX-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.49, ALogP 0.46, HBA 8, HBD 6, PSA 193.15, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2)sc(N2CCOCC2)c1
InChIKey: ZRGAPZKMQHRLTD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 273.36, ALogP 2.61, HBA 4, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COc1ccc(OC)c(-n2sc3ncccc3c2=O)c1
InChIKey: IRRSODHCSGXJNK-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Tested for the inhibition of prostromelysin activation with no preincubation period
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 288.33, ALogP 2.46, HBA 6, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): COc1ccc(-n2sc3ncccc3c2=O)c(OC)c1
InChIKey: IWHSGPNLIDRVEO-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Tested for the inhibition of prostromelysin activation with no preincubation period
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 288.33, ALogP 2.46, HBA 6, HBD 0, PSA 53.35, QED 0.74
Compound (SMILES): C=CC1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C
InChIKey: BMPCLJPYXFVWKY-ARLHGKGLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 25170 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.43, ALogP 1.4, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COc1cc(OC(C)C)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: VQBVPWPURHBRJT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity against cloned human oxytocin receptor from human embryonic kidney cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.5, ALogP 4.24, HBA 5, HBD 0, PSA 68.31, QED 0.72