lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: XJSJWMNGCFMVJB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Apparent binding affinity constant to beta-2 adrenergic receptor determined using [3H]DHA
Measurement: Kd = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 252.31, ALogP 0.91, HBA 4, HBD 4, PSA 95.58, QED 0.64
Compound (SMILES): CCC(CC)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: QZNJPARICZTXNN-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 555.65, ALogP 4.49, HBA 8, HBD 1, PSA 113.94, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC(C)(C)C)n3)c(F)c2)CC1
InChIKey: QOCWCOZYHILLNX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.65, ALogP 4.18, HBA 8, HBD 1, PSA 113.94, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: UGJHGPVSUBYPSF-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 571.74, ALogP 4.85, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: WKWJUQTTZUDKNB-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: OMOVFSOWXBMKNT-NLFFAJNJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 551.62, ALogP 3.14, HBA 8, HBD 1, PSA 110.03, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)N2CCCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1
InChIKey: NFAZKKMRAFRYGN-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 607.73, ALogP 4.74, HBA 8, HBD 1, PSA 110.03, QED 0.29
Compound (SMILES): N=C(N)N(CCC[C@H](N)C(=O)O)[N+](=O)[O-]
InChIKey: ZXGQUZOHXHNDPE-BYPYZUCNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.2, ALogP -1.43, HBA 5, HBD 4, PSA 159.57, QED 0.18
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccncc4)n3)c(F)c2)CC1
InChIKey: GJKLVQZEKKBGFG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 562.6, ALogP 3.65, HBA 9, HBD 1, PSA 126.83, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)N[C@H](C)C(=O)N2CCCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1
InChIKey: PWOQHTKOSWRHKO-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 591.73, ALogP 5.04, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: ITKGTSPABAPZEV-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 614.76, ALogP 3.14, HBA 9, HBD 1, PSA 113.27, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)c(F)c2)CC1
InChIKey: VTQGCRAVMHGNKF-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.53, ALogP 2.74, HBA 6, HBD 1, PSA 92.09, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1
InChIKey: PABJQFMRLMJUNF-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.63, ALogP 3.71, HBA 10, HBD 1, PSA 126.83, QED 0.28
Compound (SMILES): CCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FSPZCIKEKYKFNG-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.66, ALogP 3.83, HBA 7, HBD 1, PSA 100.8, QED 0.44
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: UTOYDNPOAJAXFI-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.63, ALogP 3.44, HBA 7, HBD 1, PSA 100.8, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: IDONGVNKVPYXAW-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 561.61, ALogP 4.26, HBA 8, HBD 1, PSA 113.94, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccccc1NCc1cc(=O)oc2cc(Cl)ccc12
InChIKey: BSYZJRHMVAGCGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): CNC(=O)c1c(SSc2[nH]c3ccccc3c2C(=O)NC)[nH]c2ccccc12
InChIKey: YEIGAHPQUUHSPR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.52, ALogP 4.17, HBA 4, HBD 4, PSA 89.78, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: WJYHBGLBODZTIS-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.64, ALogP 4.15, HBA 8, HBD 1, PSA 124.59, QED 0.28
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NLKWDBAORLNPOM-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.68, ALogP 4.07, HBA 7, HBD 1, PSA 100.8, QED 0.43
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: GTCWHEIFXOCMPS-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 417.49, ALogP 2.01, HBA 7, HBD 1, PSA 97.72, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1OC
InChIKey: GCUDDJNJGDEKFU-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 623.73, ALogP 4.36, HBA 9, HBD 1, PSA 119.26, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: QRIOKEQMTYUQCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: YZWZYPOWFMWSAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.95, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: DLLYJIKYBNYCMK-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 557.63, ALogP 4.27, HBA 7, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cccc(N(C)C)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BYZDFNOLEVZVON-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 606.74, ALogP 4.41, HBA 8, HBD 1, PSA 104.04, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: VLXWVBQUFMWSBK-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 642.57, ALogP 5.1, HBA 7, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: KQMLIJMCXXSYMR-LEWJYISDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 628.7, ALogP 4.18, HBA 10, HBD 2, PSA 152.27, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCCCC4)n3)c(F)c2)CC1
InChIKey: DGZDBBMLJBXTPJ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 581.69, ALogP 5.03, HBA 8, HBD 1, PSA 113.94, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCCC4)n3)c(F)c2)CC1
InChIKey: ZYECDSFAIRQISQ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.69, ALogP 4.71, HBA 8, HBD 1, PSA 113.94, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: DMYQQPUOQMOFJU-RPBOFIJWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 545.59, ALogP 3.3, HBA 6, HBD 4, PSA 153.11, QED 0.25
Compound (SMILES): Cn1c2c(c3ccccc31)C(=O)C(CN1CCC(C(=O)c3ccc(F)cc3)CC1)CC2
InChIKey: QVVCROYVEPNUOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 418.51, ALogP 4.66, HBA 4, HBD 0, PSA 42.31, QED 0.58
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: ARDDCPMFWUUFHR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 537.64, ALogP 4.01, HBA 7, HBD 1, PSA 100.8, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: SGZAPZZACULLGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.86, ALogP 2.43, HBA 5, HBD 2, PSA 102.4, QED 0.5
Compound (SMILES): CCn1ccnc1CC1COc2ccccc2O1
InChIKey: UXABARREKCJULM-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 61650 nM (pChEMBL 4.210000038146973)
Descriptors: MW 244.29, ALogP 2.29, HBA 4, HBD 0, PSA 36.28, QED 0.83
Compound (SMILES): CC(C)OCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: QGOCGFHDWWVQDU-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 557.62, ALogP 3.52, HBA 9, HBD 1, PSA 123.17, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3c(cc2C1=O)OCO3)C(=O)O
InChIKey: HGYBTJHBZBLHNW-FSSWDIPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.61, ALogP 1.33, HBA 8, HBD 4, PSA 163.37, QED 0.26
Compound (SMILES): COc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)c1
InChIKey: NUJZKQGZZSYKDJ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 593.7, ALogP 4.35, HBA 8, HBD 1, PSA 110.03, QED 0.31
Compound (SMILES): COc1ccccc1C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GATNKHOEINGPKG-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.7, ALogP 4.35, HBA 8, HBD 1, PSA 110.03, QED 0.31
Compound (SMILES): CC(C)CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: HUEYSTDACLDSKX-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 555.65, ALogP 4.18, HBA 8, HBD 1, PSA 113.94, QED 0.33
Compound (SMILES): NS(=O)(=O)c1nnc(NN2C(=O)c3cccnc3C2=O)s1
InChIKey: LZESFUBKTSVDDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 326.32, ALogP -0.8, HBA 9, HBD 2, PSA 148.24, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)cc1Cl
InChIKey: AJSYJBAIWGZFQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.34, ALogP 2.01, HBA 7, HBD 3, PSA 162.56, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1Cl
InChIKey: MLEBIRVQFXPOAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.78, ALogP 2.66, HBA 7, HBD 3, PSA 162.56, QED 0.44
Compound (SMILES): NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: TYRQFXXHSFDACD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.85, ALogP 3.75, HBA 6, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cccc(Cl)c12
InChIKey: ZVGOSDYEZKTSSK-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 383.57, ALogP 4.11, HBA 3, HBD 0, PSA 43.1, QED 0.59
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)N(CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(=O)O)C2=O
InChIKey: FRRDNYNCIZOSSI-ZNZIZOMTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 580.68, ALogP 2.39, HBA 7, HBD 4, PSA 154.14, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cc(=O)oc3cc(Cl)ccc23)s1
InChIKey: GKSHXHOOVHLDDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.82, ALogP 1.56, HBA 8, HBD 2, PSA 128.18, QED 0.66
Compound (SMILES): O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: OGCPEHODJCLVCJ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibition of recombinant HIV-2 protease expressed in Escherichia coli strain X90
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.95, ALogP 5.18, HBA 3, HBD 1, PSA 40.54, QED 0.35
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: BBDDLPOYPXNOTL-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 390.44, ALogP 0.7, HBA 5, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@@H](N)[C@H]1NC(C)=O
InChIKey: ZXZWQHMARLSKTR-RAIGVLPGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 327.38, ALogP -0.17, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: XTKDYHQTGMASTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 348.41, ALogP 3.1, HBA 6, HBD 2, PSA 104.12, QED 0.52
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OCSC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: GXTOWQBJSRKFNT-PBNFGYOVSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MTM)
Measurement: IC50 = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1292.74
Compound (SMILES): O=c1oc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIKey: RNOPBQIFBZWZFH-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.23, ALogP 3.87, HBA 3, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)O
InChIKey: DXBIPBLPCDPKOH-VJBWXMMDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 591.62, ALogP -0.24, HBA 9, HBD 5, PSA 196.53, QED 0.14
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO
InChIKey: NZNFLUOJACWZKX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 505.02, ALogP 2.93, HBA 7, HBD 1, PSA 95.74, QED 0.44
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OCOC)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: UFIJIRPIWRPVQR-PBNFGYOVSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MOM)
Measurement: IC50 = 1916 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1276.67
Compound (SMILES): O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIKey: DWCFIKGNUJGZBZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.23, ALogP 2.76, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): COc1ccccc1-c1nc2ccccc2c(=O)o1
InChIKey: UAVIZUPEDGFRTN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XRAGTWOVABKXJS-SGNDLWITSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.65, ALogP 2.56, HBA 6, HBD 4, PSA 144.91, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc(Cl)c3)n2)cc1
InChIKey: WYEOCWCFOOXSMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 360.8, ALogP 5.32, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1
InChIKey: BVJMYPXCAYDMBJ-KYJUHHDHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against human Cathepsin B
Measurement: Ki = 135.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 560.76, ALogP 5.99, HBA 5, HBD 2, PSA 84.5, QED 0.21
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIKey: ODTOBENNZQIDCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 377.4, ALogP 2.59, HBA 6, HBD 0, PSA 92.47, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nccc3cccnc23)c1
InChIKey: OMRFTRYPQRVACI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 251.25, ALogP 3.21, HBA 4, HBD 0, PSA 68.92, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)cc3cccnc23)c1
InChIKey: HDSKSSPIAVPTNS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 351.37, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.59
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: HEARZUMQNUJZRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): Cc1ccccc1-c1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: BMEOUAVDMLIXQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.37, ALogP 5.18, HBA 4, HBD 0, PSA 68.92, QED 0.38
Compound (SMILES): O=c1oc(Cc2ccccc2I)nc2ccccc12
InChIKey: PNXOPVCYIODAON-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 363.15, ALogP 3.38, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc([N+](=O)[O-])ccc12
InChIKey: RSARXMAIDILOCC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 394.12, ALogP 3.37, HBA 5, HBD 0, PSA 86.24, QED 0.38
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: LJHMLLJIVTYZAV-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 577.7, ALogP 4.65, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BQHLYOPBOIAECI-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 600.74, ALogP 2.75, HBA 9, HBD 1, PSA 113.27, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)CC1CCCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: IQWJNZVQZKBYCX-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 563.67, ALogP 4.54, HBA 7, HBD 1, PSA 100.8, QED 0.34
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: YDXKQVGSUIURRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): COc1ccc2nc(-c3ccccc3I)oc(=O)c2c1
InChIKey: MRDRPTZXNLZTEZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 379.15, ALogP 3.47, HBA 4, HBD 0, PSA 52.33, QED 0.64
Compound (SMILES): Cc1ccc2nc(-c3ccccc3I)oc(=O)c2c1
InChIKey: XQOKPVZGYQLUQC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 363.15, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): Nc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QEROEWFWSVQFIF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 266.26, ALogP 2.79, HBA 5, HBD 1, PSA 94.94, QED 0.57
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XSZFUUHZPTXVJI-UXHICEINSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.54, ALogP 1.15, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)c1ccccc1
InChIKey: IZXHKSIJYAXOFC-DUGVZXTISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 558.64, ALogP 2.89, HBA 6, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OMXCPVVQAGTBGJ-PVHODMMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 588.66, ALogP 2.46, HBA 7, HBD 5, PSA 165.14, QED 0.19
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1
InChIKey: GKLBWLVVFREZNG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): O=c1oc(-c2ccccc2I)nc2cc3ccccc3cc12
InChIKey: XFNPMJKSZRHXQE-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 399.19, ALogP 4.61, HBA 3, HBD 0, PSA 43.1, QED 0.35
Compound (SMILES): Cc1ccnc(N2CCN(CCc3c(C)n4c5c(cc(O)cc35)CCC4)CC2)c1
InChIKey: BXUGBWPQUAEUKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against partially-purified Guinea pig PMN 5-lipoxygenase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.53, ALogP 3.67, HBA 5, HBD 1, PSA 44.53, QED 0.74
Compound (SMILES): C[C@@H](NC(=O)C1CCCCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: CBNRXBOSORWJKD-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 563.67, ALogP 4.54, HBA 7, HBD 1, PSA 100.8, QED 0.36
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccc(F)c1
InChIKey: ZPYLLHLHJRMHKM-RPBOFIJWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.57, ALogP 3.74, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: AEUZJUMNQCESKW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: CWZPJPLVHJFENV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.32, ALogP 3.4, HBA 6, HBD 0, PSA 92.94, QED 0.51
Compound (SMILES): O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: ATZNQQCXCDUFKO-XBXARRHUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity of compound toward bovine trypsin was evaluated
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 436.95, ALogP 2.87, HBA 5, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): CCOCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: GCOYDQKIPNDQSX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 539.61, ALogP 3, HBA 8, HBD 1, PSA 110.03, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1nnn(C)n1
InChIKey: SHHQJBCQHBRODF-UXHICEINSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Activity against human gelatinase (MMP-9).
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.55, ALogP 1.12, HBA 9, HBD 3, PSA 159.41, QED 0.32
Compound (SMILES): NCCCN1CCN(c2ccccc2)CC1
InChIKey: KNLCRNWJXCLJHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 219.33, ALogP 1.16, HBA 3, HBD 1, PSA 32.5, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cc3cccnc23)c1
InChIKey: SRVUGPYWYLBZNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 327.34, ALogP 4.87, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: SHTBKDRNGQHNDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N DHFR) of Plasmodium falciparum
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccnc3)cc3cccnc23)c1
InChIKey: FSRCBTSVLQDXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Inhibitory activity against Phosphodiesterase 4B (PDE4B) from rat source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 328.33, ALogP 4.27, HBA 5, HBD 0, PSA 81.81, QED 0.41
Compound (SMILES): Cc1ccc(C)c(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)c1
InChIKey: DVYOIDOBXJZJMP-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 591.73, ALogP 4.96, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): N/C1=N/CCCCCCC1
InChIKey: NHHGJWDDKUEZBV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 140.23, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)[C@H]1CCCO1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: OMOVFSOWXBMKNT-CJFMBICVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 551.62, ALogP 3.14, HBA 8, HBD 1, PSA 110.03, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: FQJOALWXRJKJFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: AAVJWYXBVYXAAN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 3.72, HBA 4, HBD 0, PSA 60.17, QED 0.74
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC
InChIKey: SVNMOASEXDAETI-ZLKJLUDKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.41, ALogP 0.22, HBA 5, HBD 3, PSA 121.96, QED 0.58
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=CC[C@H]1NC(C)=O
InChIKey: FDXALHXJQSHZNH-SJLPKXTDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 1.73, HBA 4, HBD 2, PSA 95.94, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)C1CCCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: XWJALRTWHRVVPD-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 549.65, ALogP 4.15, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): O=C(O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: NVNOZTZNKBRSDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 519, ALogP 3.02, HBA 7, HBD 1, PSA 112.81, QED 0.42
Compound (SMILES): Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: TVKPIDAZMYJGTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 475, ALogP 3.47, HBA 6, HBD 0, PSA 75.51, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GVPPLEUEJYSEOK-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 632.56, ALogP 5.65, HBA 7, HBD 1, PSA 100.8, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: ALNCEGZMYYLYMF-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 598.12, ALogP 4.99, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: CZWOPRGALMNIIB-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 646.59, ALogP 6.04, HBA 7, HBD 1, PSA 100.8, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(Cc4ccccc4)n3)c(F)c2)CC1
InChIKey: NZIWWXXYJYDWBM-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 575.64, ALogP 4.18, HBA 8, HBD 1, PSA 113.94, QED 0.27
Compound (SMILES): COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: QTWOUIZTPSVGGJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 533.03, ALogP 3.11, HBA 8, HBD 0, PSA 101.81, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCCC4)n3)c(F)c2)CC1
InChIKey: UYRJATNVESIING-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 567.66, ALogP 4.64, HBA 8, HBD 1, PSA 113.94, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: IDWWRQHTZWPOJT-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 567.66, ALogP 4.32, HBA 8, HBD 1, PSA 113.94, QED 0.34
Compound (SMILES): NC1=NCCC1
InChIKey: NJBMZYSKLWQXLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BAOSTAGMWRQRGC-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.67, ALogP 4.05, HBA 8, HBD 2, PSA 121.03, QED 0.33
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: KSPSQORQPNZJBF-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.61, ALogP 3.62, HBA 7, HBD 1, PSA 100.8, QED 0.41
Compound (SMILES): Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)c1
InChIKey: FKFNPDWKMRHARB-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 577.7, ALogP 4.65, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: LSLKPVQOFVGVSL-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.74, ALogP 4.41, HBA 8, HBD 1, PSA 104.04, QED 0.3
Compound (SMILES): CC(C)CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: UDXQIFUTTZBFQK-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NDUJIJJACZPXFX-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.41