lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
InChIKey: UCAOEOZGCIGAIW-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(CBr)c1ccccc1
InChIKey: LIGACIXOYTUXAW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 199.05, ALogP 2.26, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CN(C)C1CCc2ccccc2C(c2ccccc2)C1
InChIKey: WUBABGHLEBDGMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COc1ccccc1-c1ccc(CC(NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)O)cn1
InChIKey: KCBZGRILJHHHLC-IAXKEJLGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 499.63, ALogP 3.25, HBA 6, HBD 4, PSA 117.62, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1
InChIKey: KZFUFLCXQLPQDB-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.66, ALogP 4.43, HBA 5, HBD 3, PSA 116.84, QED 0.32
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: DSVGBRXCGKCTSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 493.42
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cccnc3)nc2)C(=O)O)CCCC1
InChIKey: ZRCORAIKZKSYSA-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.6, ALogP 2.64, HBA 6, HBD 4, PSA 121.28, QED 0.42
Compound (SMILES): O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(F)cc2)cc1)C1CC1
InChIKey: LBXAHJZEHKLJSO-VXKWHMMOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 422.5, ALogP 3.79, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): NCCCCNCCCCN=C(N)N
InChIKey: UWMSMUFMGYNQGW-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 201.32, ALogP -0.63, HBA 3, HBD 4, PSA 102.45, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)Nc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: BYSPJTKARHNTCE-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.61, ALogP 4.86, HBA 5, HBD 3, PSA 116.84, QED 0.36
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccc2cnccc12
InChIKey: XUHBZKHRZZSENP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 291.35, ALogP 3.6, HBA 2, HBD 2, PSA 54.02, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: RUELGLDPNWWVTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 3.61, HBA 3, HBD 2, PSA 63.25, QED 0.75
Compound (SMILES): O=C(NCCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: BGQKMFQDIUFOHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.35, ALogP 4.62, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): C[C@@H]1CC[C@H](n2cc(Br)c(=O)[nH]c2=O)O1
InChIKey: ONVNQSRFNPYKEL-IYSWYEEDSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.1, ALogP 1, HBA 4, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCCC(C(=O)Nc3ccccc3)C2)c1
InChIKey: SZOATFVUUNFDAC-LFHRXCRSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 4.58, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: LGBGBJRXINUEFH-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.55, ALogP 1.73, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
InChIKey: PYWLBQPICCQJFF-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 241.25, ALogP -1.55, HBA 6, HBD 3, PSA 110.34, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIKey: GKEHVJFBPNPCKI-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 267.24, ALogP -0.2, HBA 6, HBD 2, PSA 133.08, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)O)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MCGMEEHYMPKNAM-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.52, ALogP 3.47, HBA 4, HBD 3, PSA 115.81, QED 0.53
Compound (SMILES): CCCC[C@@H](NC(=O)Nc1cccc(C)c1)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: ASLCFRWVLZGOAR-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 435.57, ALogP 4.8, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): O=C(CCl)c1ccccc1
InChIKey: IMACFCSSMIZSPP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 154.6, ALogP 2.11, HBA 1, HBD 0, PSA 17.07, QED 0.47
Compound (SMILES): O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)c2ccccn2)cc1)C1CC1
InChIKey: DFAFXPREYBLFEQ-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 405.5, ALogP 3.04, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): CC(C)(CN(CC(=O)NC(CCCN=C(N)N)B(O)O)C(=O)CCc1ccccc1)c1ccccc1
InChIKey: AHVRHIQTLPAZHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 495.43
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cnccn3)C2)cc1
InChIKey: UBCZIICPWSGHLS-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.44, ALogP 1.95, HBA 6, HBD 1, PSA 84.42, QED 0.57
Compound (SMILES): CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccs3)nc2)C(=O)O)CCCC1
InChIKey: ZGSHVWAJDGRIKT-OALUTQOASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 489.66, ALogP 3.7, HBA 6, HBD 4, PSA 108.39, QED 0.38
Compound (SMILES): CC(=O)C1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)Nc2cccc(C)c2)CC1
InChIKey: IZMKGXPVBDLRPY-HSZRJFAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 437.54, ALogP 3.53, HBA 4, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CCN(CC)C1Cc2ccccc2C(c2ccccc2)C1
InChIKey: IOXVCFJGOULDSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 279.43, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4cccc([N+](=O)[O-])c4)CC3)c2cc1OC
InChIKey: OFYUFSQNMMBLFL-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 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): CC(C)CCN1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1
InChIKey: FAQUNGSUXKEHRR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 486.49, ALogP 6.28, HBA 3, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): N=C(N)NCCCCNCCCCNC(=N)N
InChIKey: FKVPYTSWZSAXRC-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 243.36, ALogP -0.9, HBA 3, HBD 7, PSA 135.83, QED 0.15
Compound (SMILES): NCCCCCNCCCCCN=C(N)N
InChIKey: RLZQVFQTHXKQEX-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 229.37, ALogP 0.15, HBA 3, HBD 4, PSA 102.45, QED 0.23
Compound (SMILES): O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIKey: DKQJYWYDCNOSGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.77, ALogP 5.23, HBA 2, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: RSZMNPKYJGGAMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 333.44, ALogP 4.85, HBA 2, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): N=C(N)NCCCCCCCNC(=N)N
InChIKey: OEYZRZQNTMPUOQ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 214.32, ALogP -0.1, HBA 2, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): NCCCCCCCCN=C(N)N
InChIKey: XHTVDMDQVFYPOY-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 186.3, ALogP 0.56, HBA 2, HBD 3, PSA 90.42, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: YBJYGPHLNAJPTE-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 515.68, ALogP 5.54, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): NCCCCCN=C(N)N
InChIKey: XJHFHPPZQVRVHD-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 144.22, ALogP -0.61, HBA 2, HBD 3, PSA 90.42, QED 0.27
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1
InChIKey: JWVSNNPXFZNTNU-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 433.55, ALogP 2.76, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): CCC(C)c1ccc(N2CCN=C2Nc2cccc(C(C)CC)c2)cc1.CS(=O)(=O)O
InChIKey: YHCDXQMLDUYNTD-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.52, ALogP 6, HBA 3, HBD 1, PSA 27.63, QED 0.69
Compound (SMILES): NCCCCCCNCCCCCCN=C(N)N
InChIKey: XEWLLGLBQLDING-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 257.43, ALogP 0.93, HBA 3, HBD 4, PSA 102.45, QED 0.22
Compound (SMILES): N=C(N)NCCCCCCCNCCCCCCCNC(=N)N
InChIKey: QMMDXZGIATZULS-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.52, ALogP 1.44, HBA 3, HBD 7, PSA 135.83, QED 0.13
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCCC2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIKey: CHEUONHPKBJUCB-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.62, ALogP 3.59, HBA 5, HBD 3, PSA 120.08, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc2cnccc12
InChIKey: ROZCFXSYSCPTOQ-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 3.89, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIKey: LBTVHXHERHESKG-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 372.42, ALogP 3.21, HBA 6, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 3.35, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ITMJPTIFWLPIOL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.64, ALogP 5.33, HBA 4, HBD 2, PSA 102.06, QED 0.3
Compound (SMILES): CCC1(CC(=O)Nc2ccccc2)C(=O)N(CC(=O)N(c2ccccc2)C(C)C)c2ccccc2N(c2ccccc2)C1=O
InChIKey: SXXOCXCOHMDHPD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor in membrane preparation isolated from CHO-K1 cells stably transfected with cDNA of human CCK-A using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 588.71, ALogP 6.56, HBA 4, HBD 1, PSA 90.03, QED 0.22
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(CC(=O)Nc2ccccc2)(Cc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: ZFNUKDHMOFIRFA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor in membrane preparation isolated from CHO-K1 cells stably transfected with cDNA of human CCK-A using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 650.78, ALogP 7.4, HBA 4, HBD 1, PSA 90.03, QED 0.16
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: XWLVOJZVWRCRMD-OFNKIYASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 492.54, ALogP 3.97, HBA 6, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CN1CCOCCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: BEYBHILIDYTJTL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 555.68, ALogP 3.07, HBA 8, HBD 1, PSA 80.97, QED 0.34
Compound (SMILES): CC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: LZNCDIRWZZLADL-IVZWLZJFSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 283.28, ALogP -1.37, HBA 6, HBD 3, PSA 113.42, QED 0.63
Compound (SMILES): Clc1cncc(C2CN3CCC2CC3)n1
InChIKey: SVYQJDWKZFJOEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 223.71, ALogP 1.94, HBA 3, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): O=C(CBr)c1ccc(-c2ccccc2)cc1
InChIKey: KGHGZRVXCKCJGX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.14, ALogP 3.93, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JWNVVACRXGNHPU-VYIWQZPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured on opioid receptor kappa 1
Measurement: Ki = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1551.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NOC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CNRAWPBHIWWVHH-URLZOTGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured on opioid receptor kappa 1
Measurement: Ki = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1581.93
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIKey: HSPFWSJPWOITQE-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.63, ALogP 4.58, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)nc2)C(=O)O)CCCC1
InChIKey: OTJKFLHQYZKECX-LBAQZLPGSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.61, ALogP 3.24, HBA 5, HBD 4, PSA 108.39, QED 0.42
Compound (SMILES): CNC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: HLOCJJORRHQDKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 237.35, ALogP 3.35, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: VPMLEKNJLRSAQI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.34, ALogP 4.82, HBA 2, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CCC(C)(C)c1ccc(CCC(=O)Nc2cccc3cnccc23)cc1
InChIKey: UURSBKYCNJOKKX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.47, ALogP 5.49, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(CCC(=O)Nc2cccc3cnccc23)cc1
InChIKey: CIMIEFTVOJLVCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.45, ALogP 5.1, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: JFOLIEXFFOBCSM-LQIBPGRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 336.39, ALogP 3.96, HBA 4, HBD 0, PSA 52.6, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCCN=C(N)N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: ALTLFQNJHQZNKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523.49
Compound (SMILES): Cc1cc(C)cc(CCN(CC(=O)NC(CCCN=C(N)N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: AGSWZHNILZKCTF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 495.43
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QWONBAWOJJGJQN-JYQBMIDVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 567.73, ALogP 6.14, HBA 4, HBD 2, PSA 91.5, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(C)(C)CN(CC(=O)NC(CCC/N=C/N)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: DYGABVBZUCBNDS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 508.47
Compound (SMILES): N/C=N/CCCC(NC(=O)CN(CC1(c2ccccc2)CCCC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: YNXJBBUWTCLOKJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 506.46
Compound (SMILES): CC[C@H](C1=CC(=O)OC1)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1
InChIKey: UMJZDACYLLYXCX-DAGMFSKESA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.54, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): N=C(N)NCCCCCNCCCCCNC(=N)N
InChIKey: QYNXGZZNVXHPLT-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 271.41, ALogP -0.12, HBA 3, HBD 7, PSA 135.83, QED 0.15
Compound (SMILES): O=C(CBr)c1ccc(O)cc1
InChIKey: LJYOFQHKEWTQRH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 215.05, ALogP 1.97, HBA 2, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): COc1ccc(C(=O)CBr)cc1
InChIKey: XQJAHBHCLXUGEP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 229.07, ALogP 2.27, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](C[S+]([O-])Cc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: IBEXWSKBKHNHHX-FFTVHEIDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 531.68, ALogP 4.56, HBA 4, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)Nc1cccc2cnccc12
InChIKey: QYRNGWCQDWNOSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.78, ALogP 4.46, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(O)CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)COc1ccc(C(=O)CBr)cc1)C(=O)O
InChIKey: HVYSTJJPTSPMTL-MLCCFXAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 588.36, ALogP -0.46, HBA 8, HBD 6, PSA 225.5, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: KBXMLPXLVFTBTH-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 485.63, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccco3)nc2)C(=O)O)CCCC1
InChIKey: KWXAIWHFBXJUMG-NNBQYGFHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 459.57, ALogP 2.84, HBA 6, HBD 4, PSA 121.53, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: MKSXYEGXLQLQEF-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.57, ALogP 4.65, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: BVJVNUGVSGQKQC-IBGZPJMESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 4.05, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: JBBUGLWOXRPNTG-KYJUHHDHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.77, ALogP 5.62, HBA 4, HBD 3, PSA 103.53, QED 0.29
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3cncnc3)cc2)C(=O)O)CCCC1
InChIKey: KTUCUQYEWVGDDQ-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibitory activity was tested against Endothelin converting enzyme 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.6, ALogP 2.64, HBA 6, HBD 4, PSA 121.28, QED 0.42
Compound (SMILES): CN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCN(C)CC1
InChIKey: UXKZMYMPEYJJKA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 511.63, ALogP 3.06, HBA 7, HBD 1, PSA 71.74, QED 0.37
Compound (SMILES): CN(C)C1Cc2ccccc2C(C)(c2ccccc2)C1
InChIKey: CXLAYHSKSLEWPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 265.4, ALogP 3.87, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFDQCFBQHUVXHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for affinity towards sigma-3 receptor
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1
InChIKey: QUTRBEMNJLJANB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: SNYZWGJVKSJMGZ-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.6, ALogP 3.84, HBA 5, HBD 2, PSA 108.05, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: DUPJRHKBDSHZPG-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 541.65, ALogP 5.13, HBA 5, HBD 2, PSA 104.81, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CS(=O)(=O)Cc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: YGVMCMZWGQEBFU-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 547.68, ALogP 4.22, HBA 5, HBD 2, PSA 112.65, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIKey: DYLGBLIADBFOMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.24, ALogP 4.91, HBA 2, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CC(C)OC(=O)Cc1ccncc1
InChIKey: UXVBBTZUKVHNGI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 179.22, ALogP 1.58, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): O=C(Cc1ccncc1)Oc1ccccc1
InChIKey: VTYICJGIGXCMFA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 213.24, ALogP 2.23, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccoc3)nc2)C(=O)O)CCCC1
InChIKey: RZYLCMPHDBQWCN-GGYWPGCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.57, ALogP 2.84, HBA 6, HBD 4, PSA 121.53, QED 0.43
Compound (SMILES): CCC(C)c1ccc(N(Cc2ccc(C(C)(C)C)cc2)C(=N)N)cc1.CS(=O)(=O)O
InChIKey: AQUOAGQPSXGTBG-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.51, ALogP 5.4, HBA 1, HBD 2, PSA 53.11, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)N2CCCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: HRFMJPIGMOWHLL-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 504.63, ALogP 4.01, HBA 4, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H]2COC(C)(C)O2)[C@@H]1C#Cc1ccccc1
InChIKey: MQSZJAFZHAIISG-KFGPOYJBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 501.58, ALogP 5.04, HBA 7, HBD 1, PSA 86.58, QED 0.34
Compound (SMILES): N/C=N/CCCC(NC(=O)CN(CC1(c2ccccc2)CC1)C(=O)CCc1ccccc1)B(O)O
InChIKey: AQOWADPLFQHPQP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 478.4
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCOP(=O)(O)CP(=O)(O)O)cc3)c3ncnc(N)c23)c1
InChIKey: BYIUYOUTTHBEGS-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 575.5, ALogP 3.49, HBA 9, HBD 4, PSA 173.26, QED 0.18
Compound (SMILES): O=C(NCCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: GVBJQELVGBOZCZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.35, ALogP 4.62, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(CCNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: ZTEQQXUKAPWZKO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 347.46, ALogP 4.9, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COCc2ccccc2)C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: GEOWQTGMJLRVOC-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 517.6, ALogP 4.96, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CN1CCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
InChIKey: CNPLEVGVGWVFGT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.57, ALogP 3.04, HBA 6, HBD 1, PSA 62.51, QED 0.4
Compound (SMILES): Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21
InChIKey: JCSGFHVFHSKIJH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.22, ALogP 4.05, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OJFGQVZAISEIPG-IJIVKGSJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H9N2 neuraminidase
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.33, ALogP 2.76, HBA 6, HBD 4, PSA 115.06, QED 0.37
Compound (SMILES): O=C(Cc1ccncc1)OC12CC3CC(CC(C3)C1)C2
InChIKey: HTBIQTFNBKFLKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 271.36, ALogP 3.14, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): O=C(CBr)c1ccc(F)cc1
InChIKey: ZJFWCELATJMDNO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 217.04, ALogP 2.4, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-KCZVDYSFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCN1CCOCCN(CC)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: QTVNFRLKAGKBPS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 583.73, ALogP 3.85, HBA 8, HBD 1, PSA 80.97, QED 0.36
Compound (SMILES): O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1)C1CC1
InChIKey: KLHSXAZZKUOFFG-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.45, ALogP 3.86, HBA 5, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: BTXYSVCTMDAUJN-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 484.66, ALogP 4.4, HBA 5, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): C[C@H](NC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1)C(=O)O
InChIKey: XLQIXQOAVGBSPU-WBAXXEDZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 415.49, ALogP 1.99, HBA 5, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): CC(C)N1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: IJMSAWGGWOGISJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526.64, ALogP 3.92, HBA 7, HBD 1, PSA 77.73, QED 0.38
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2CCF
InChIKey: FINHZXQVDAIUFR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]- beta-CIT from Dopamine transporter in rat striatal homogenate
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 305.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): NCCCCCCCCNCCCCCCCCN=C(N)N
InChIKey: OARSZFDAQZHDNX-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 313.53, ALogP 2.49, HBA 3, HBD 4, PSA 102.45, QED 0.19
Compound (SMILES): CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
InChIKey: SFDFKLDQKSPRHB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.61, ALogP 3.53, HBA 7, HBD 1, PSA 77.73, QED 0.4
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)ccc12)C1CC1
InChIKey: FJINJXZTEKDFRA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.28, ALogP 2.57, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): Cc1cc(C)cc(CCN(CC(=O)NC(CCCCN)B(O)O)C(=O)CCc2ccccc2)c1
InChIKey: MDGAHOUIOJEGBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was tested.
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 467.42
Compound (SMILES): NCCCCCCCNCCCCCCCN
InChIKey: HRKSHOLKRJTKAZ-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 243.44, ALogP 2.39, HBA 3, HBD 3, PSA 64.07, QED 0.41
Compound (SMILES): NCCCCCCCNCCCCCCCN=C(N)N
InChIKey: XBOOVSVCAFZORW-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.48, ALogP 1.71, HBA 3, HBD 4, PSA 102.45, QED 0.21