lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCN5CCCC5)c4)c3n2)cc(OC)c1OC
InChIKey: PDTQABFRBURQHW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 516.6, ALogP 4.02, HBA 9, HBD 2, PSA 102.77, QED 0.33
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)O)c4)c3n2)cc(OC)c1OC
InChIKey: LENHZWFKVRVLIQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.45, ALogP 3.82, HBA 8, HBD 2, PSA 107.73, QED 0.43
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)c4)c3n2)cc(OC)c1OC
InChIKey: ZQPPIZSRCQGMRA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.48, ALogP 4.21, HBA 8, HBD 2, PSA 107.73, QED 0.39
Compound (SMILES): Nc1ncnc2c([C@@H]3N[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]3O)c[nH]c12
InChIKey: JRAXJFBRKJWNNL-LJJGLLTISA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli MTAN
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.45, ALogP -1.19, HBA 9, HBD 7, PSA 183.4, QED 0.29
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIKey: UBXXFDJETHMQAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.98, ALogP 2.62, HBA 8, HBD 2, PSA 132.86, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCNC(C)=O)c4)c3n2)cc(OC)c1OC
InChIKey: XHUHVFCLDIPMCH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 504.55, ALogP 3.06, HBA 9, HBD 3, PSA 128.63, QED 0.28
Compound (SMILES): CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: DHNOEUMNCXEFOX-WPCMGHOJSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.66, ALogP 1.09, HBA 8, HBD 3, PSA 142.91, QED 0.12
Compound (SMILES): CNC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIKey: KWGCEVMOYJHJRB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 433.47, ALogP 3.55, HBA 8, HBD 2, PSA 99.53, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4C(=O)NCCN)c3n2)cc(OC)c1OC
InChIKey: KINPTQYSJFXHIG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 2.88, HBA 9, HBD 3, PSA 125.55, QED 0.35
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2cc(C(=O)N3CCOCC3)ccn2)c(F)c1
InChIKey: OZMZWOSIEZHKDY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.47, ALogP 3.9, HBA 6, HBD 1, PSA 80.76, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: JOERGFNRNZMWQP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 504.59, ALogP 3.87, HBA 9, HBD 2, PSA 102.77, QED 0.3
Compound (SMILES): C=C1CCN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)[C@@H]1C(=O)NCc1ccc(C(=N)N)nc1
InChIKey: XVOULTOAJAYSLM-CTNGQTDRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 470.57, ALogP 1.15, HBA 6, HBD 5, PSA 161.5, QED 0.19
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4C(=O)NCCCN(C)C)c3n2)cc(OC)c1OC
InChIKey: JNZYOMISLHATLT-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 3.87, HBA 9, HBD 2, PSA 102.77, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4C(=O)O)c3n2)cc(OC)c1OC
InChIKey: OFIIQJVXDPCIQP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.43, ALogP 3.89, HBA 8, HBD 2, PSA 107.73, QED 0.46
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)NCCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: WLXTYAWKCFZQKL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.62, ALogP 3.8, HBA 9, HBD 2, PSA 102.77, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CSCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: CVXTYANSLXWBAU-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 476.6, ALogP 0.9, HBA 7, HBD 5, PSA 161.5, QED 0.25
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: NGBYJTYPQOSTRK-VGSWGCGISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.6, ALogP 0.9, HBA 7, HBD 5, PSA 161.5, QED 0.25
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: NYPMCXANQULGIL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 518.62, ALogP 4.26, HBA 9, HBD 2, PSA 102.77, QED 0.27
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCO)c4)c3n2)cc(OC)c1OC
InChIKey: ZGIIRYMLQQZMJY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.49, ALogP 2.91, HBA 9, HBD 3, PSA 119.76, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C)c4)c3n2)cc(OC)c1OC
InChIKey: PXJNNKBMWDAPCW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.44, ALogP 4.5, HBA 7, HBD 1, PSA 70.43, QED 0.52
Compound (SMILES): CNS(=O)(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: WKLJDZJUOKQWCX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.52, ALogP 3.1, HBA 9, HBD 2, PSA 116.6, QED 0.4
Compound (SMILES): COC(=O)CNC(=O)Cc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: NSXBBJOTAIVZJR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.53, ALogP 3.02, HBA 10, HBD 2, PSA 125.83, QED 0.31
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCO)c4)c3n2)cc(OC)c1OC
InChIKey: KCPYEJIKVVXTBW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.52, ALogP 3.3, HBA 9, HBD 3, PSA 119.76, QED 0.3
Compound (SMILES): CNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: QPPHKEWKVRJMKU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.52, ALogP 3.87, HBA 8, HBD 2, PSA 99.53, QED 0.39
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(N)c4)c3n2)cc(OC)c1OC
InChIKey: BDZMLACKUIBHPL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP 3.77, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CN)c4)c3n2)cc(OC)c1OC
InChIKey: GEGKOCNSNRWFTA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 3.65, HBA 8, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): COC(=O)c1cc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc2n1-c1ccccn1
InChIKey: JPZHVTDTKHKWBU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.44, ALogP 3.37, HBA 10, HBD 1, PSA 109.62, QED 0.44
Compound (SMILES): CCNC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIKey: JUJIMKIPJFDXGY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 475.55, ALogP 4.26, HBA 8, HBD 2, PSA 99.53, QED 0.35
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCC(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: WHOFQPMYVHXKLL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.6, ALogP 4.89, HBA 8, HBD 2, PSA 99.53, QED 0.3
Compound (SMILES): CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1
InChIKey: WFHQRKBYRQHKTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 2.73, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): OCCN1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: VROCHRIONFIYID-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 351.43, ALogP 4.01, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): C[C@H](O)CN1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: DGAHSQWDPUWZAR-ZDGMYTEDSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 365.45, ALogP 4.4, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCCN)n4)c3n2)cc(OC)c1OC
InChIKey: ZENMLPSVCSLNIX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.53, ALogP 2.66, HBA 10, HBD 3, PSA 138.44, QED 0.29
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC#N)n4)c3n2)cc(OC)c1OC
InChIKey: QZFWIGVKYRKNAV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 459.47, ALogP 2.84, HBA 10, HBD 2, PSA 136.21, QED 0.38
Compound (SMILES): CCc1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21
InChIKey: PORRZPMERCLAIA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.75, HBA 7, HBD 1, PSA 70.43, QED 0.48
Compound (SMILES): C[C@@H](O)CN1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: DGAHSQWDPUWZAR-RBFZIWAESA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 365.45, ALogP 4.4, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): CNC(=O)N1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: YBDDMZGLZUZRKD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 364.42, ALogP 4.36, HBA 2, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCCC#N)n4)c3n2)cc(OC)c1OC
InChIKey: JJXVCLISCFMMPU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.49, ALogP 3.23, HBA 10, HBD 2, PSA 136.21, QED 0.35
Compound (SMILES): CSc1ccc(Cc2nn(-c3ccccc3)c(=O)c3ccccc23)cc1
InChIKey: XIKFPSLXXZGEAH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.47, ALogP 4.7, HBA 4, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4C#N)c3n2)cc(OC)c1OC
InChIKey: XAUZBFPWZKAQJO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.43, ALogP 4.06, HBA 8, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: XXZWCFAKBKPJDX-QKDODKLFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 698.84, ALogP 2.79, HBA 10, HBD 4, PSA 198.69, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: KYTURXMMJLEBJO-REWPJTCUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 640.76, ALogP 2.53, HBA 9, HBD 4, PSA 189.46, QED 0.2
Compound (SMILES): CC(C)c1csc(Cc2cccc3ccccc23)n1
InChIKey: SYYPOJIIWVCKIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 267.4, ALogP 5.01, HBA 2, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): CC(C)(C)c1csc(Nc2cccc3ccccc23)n1
InChIKey: TXEFBOQHGSOELC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 282.41, ALogP 5.34, HBA 3, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CCN1CCN(Cc2cc(NC(=O)c3nc4ccccc4nc3OC)ccc2O)CC1
InChIKey: UYXWSPLMUVKCDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.5, ALogP 2.73, HBA 7, HBD 2, PSA 90.82, QED 0.59
Compound (SMILES): C=C1C[C@@H](C(=O)NCc2ccc(C(=N)N)nc2)N(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C1
InChIKey: YYKJGIBDZMLXAM-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 470.57, ALogP 1.15, HBA 6, HBD 5, PSA 161.5, QED 0.19
Compound (SMILES): CC(C)(C)Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: RIPVNQXJGQJLHV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.44, ALogP 5.63, HBA 3, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): c1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1
InChIKey: JWZVJRBKXQFLBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 302.4, ALogP 5.71, HBA 3, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1
InChIKey: RWAKVVGBTSWTSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.51, ALogP 7, HBA 3, HBD 1, PSA 24.92, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-PUHABZHSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)N2[C@H](C(=O)OCc3ccccc3)[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: NVKGRFHLDCHWEL-CRNKYVSFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 635.76, ALogP 4.23, HBA 8, HBD 1, PSA 131.32, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CCCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: ARXWKFTWEMHOTO-RNXOBYDBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 579.65, ALogP 2.96, HBA 8, HBD 1, PSA 131.32, QED 0.27
Compound (SMILES): C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: DZPRMBZNOPJQKQ-XXWKMLLLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 629.71, ALogP 3.69, HBA 8, HBD 2, PSA 140.11, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1
InChIKey: XNQVZVNWVMQCPC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.65, ALogP 3.68, HBA 8, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): CCCCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: JHXQEUXIBMCBIF-DVECYGJZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.58, ALogP 5.24, HBA 5, HBD 1, PSA 67.59, QED 0.44
Compound (SMILES): Cn1ccc2c(Nc3nc(C(C)(C)C)cs3)cccc21
InChIKey: RMQJMOPZMRYIKK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 285.42, ALogP 4.68, HBA 4, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): CCn1ccc2c(Nc3nc(C(C)(C)C)cs3)cccc21
InChIKey: STHBTOKYEZJTEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.44, ALogP 5.16, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CC(C)(C)c1ccnc(Nc2cccc3ccccc23)n1
InChIKey: FULUAKKAYUKZHX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.37, ALogP 4.67, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccccc4C)c3n2)cc(OC)c1OC
InChIKey: ZDSDZKQNHFVUQQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.44, ALogP 4.5, HBA 7, HBD 1, PSA 70.43, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: UDSQNOJFAXMKIA-MXAVVETBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.46, ALogP 0.38, HBA 6, HBD 4, PSA 162.11, QED 0.41
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N1CCOCC1
InChIKey: ATTJXWVUQQZVGI-JPYJTQIMSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 437.54, ALogP 3.84, HBA 6, HBD 1, PSA 76.82, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NHMWZOLCOOIQJX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): CC(C)(C)c1coc(Nc2cccc3ccccc23)n1
InChIKey: RDWFLGKWZJPVFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 266.34, ALogP 4.87, HBA 3, HBD 1, PSA 38.06, QED 0.72
Compound (SMILES): Cc1cccc(Nc2cc(CN(Cc3ccccc3C(F)(F)F)CC3CCCCC3)no2)c1C
InChIKey: QVUUKPTWDPKWFH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.57, ALogP 7.64, HBA 4, HBD 1, PSA 41.3, QED 0.37
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: UDSQNOJFAXMKIA-UNQGMJICSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.46, ALogP 0.38, HBA 6, HBD 4, PSA 162.11, QED 0.41
Compound (SMILES): OCC1CCN(Cc2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: STWRLJVTHOESIN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.45, ALogP 4.09, HBA 3, HBD 2, PSA 52.15, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: DJBJEUJDVZJUDS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.62, ALogP 2.54, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCCN3)cc2-c2ccncc2)cc1
InChIKey: OVWROQWOGCKOHZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 307.37, ALogP 4.31, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: FYNVZSITQYZDCM-YHWKFGFASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 707.93, ALogP 3.35, HBA 8, HBD 5, PSA 188.87, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: XUMGNVHLIGZROX-OKNAZKIESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 707.93, ALogP 3.49, HBA 8, HBD 5, PSA 188.87, QED 0.14
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: QZZOFJHBKOXLBO-XQMADJQASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 612.75, ALogP 0.91, HBA 10, HBD 5, PSA 203.22, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: HTBLUGOJFIVOES-QNEHVPJASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 523.65, ALogP 1.61, HBA 7, HBD 3, PSA 147.74, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)N(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ZTSCXJSYCOZWKZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.6, ALogP 3.26, HBA 6, HBD 3, PSA 124.1, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[C@H](C(N)=O)C1
InChIKey: LJQYPRWRCBYQIO-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.88, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
InChIKey: BOVGTQGAOIONJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 1.63, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(CN3CCOCC3)cn2)c(F)c1
InChIKey: FVEYEMQPBNRYQF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 453.49, ALogP 4.26, HBA 6, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): CCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: UPGZWVFVVBAJGA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 494.54, ALogP 4.2, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
InChIKey: MWYSQPGMUZLIHV-RCCFBDPRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 519.6, ALogP 0.85, HBA 7, HBD 4, PSA 157.38, QED 0.21
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NO)cc1
InChIKey: MHYRZRJQEBSULL-ZWKOTPCHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 460.53, ALogP 1.59, HBA 6, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): CCCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: FGYUBFFPVCZDLS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 508.57, ALogP 4.59, HBA 6, HBD 1, PSA 74.77, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: DSEQCUGXKCOSSU-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 456.55, ALogP 0.76, HBA 6, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)nc1
InChIKey: HENQDYITXADQME-SUMWQHHRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 432.53, ALogP 0.5, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CCC(C)C)CC3)cn2)c(F)c1
InChIKey: LZRSRWJAERMFGT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 536.62, ALogP 5.23, HBA 6, HBD 1, PSA 74.77, QED 0.38
Compound (SMILES): O=C(c1ccc(OCCN2CCCC2)cc1)c1cccc2ccccc12
InChIKey: VDFZAJZVBVLHFV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of [125I]glucagon binding to glucagon receptor
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 345.44, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn(CCCCN3CCN(c4ccccc4)CC3)c(=O)c3ccccc23)cc1
InChIKey: UNXKWKNLFXIRMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.6, ALogP 4.97, HBA 5, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
InChIKey: NBYKRRKNRUXHHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.63, ALogP 4.98, HBA 6, HBD 0, PSA 50.6, QED 0.33
Compound (SMILES): CCCCN1CCN(C(=O)c2ccc(NCc3ccc(-c4cccc(F)c4C(=O)OC)cc3F)nc2)CC1
InChIKey: PXUIGIMTWQGKPS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 522.6, ALogP 4.98, HBA 6, HBD 1, PSA 74.77, QED 0.4
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4ccc(C)cc4)c3n2)cc(OC)c1OC
InChIKey: FEIQDIYBVIDZIG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.44, ALogP 4.5, HBA 7, HBD 1, PSA 70.43, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)nc1
InChIKey: HENQDYITXADQME-CXAGYDPISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 432.53, ALogP 0.5, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): CC[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZCIYBFFBVPVYLH-FGZHOGPDSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
InChIKey: FSLSXBDFAIWADY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.66, ALogP 5.37, HBA 6, HBD 0, PSA 50.6, QED 0.29
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CCF)CC3)cn2)c(F)c1
InChIKey: HWAYQVLYHKHIPR-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 512.53, ALogP 4.15, HBA 6, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): C=CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: OHEWOPKEAKDVRX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.78, ALogP 3.83, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCCCCCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c3ccccc23)cc1
InChIKey: TWBJAMDCEKXUDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 529.13, ALogP 6.8, HBA 5, HBD 0, PSA 41.37, QED 0.21
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC(F)F)CC3)cn2)c(F)c1
InChIKey: CQPMFDYJJMEXAC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.52, ALogP 4.45, HBA 6, HBD 1, PSA 74.77, QED 0.34
Compound (SMILES): C=CCn1nc(Cc2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIKey: NWLWUMZMOWKCJD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 336.39, ALogP 3.19, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2COCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: ZPKLFVDLNHYURJ-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 460.54, ALogP 0.18, HBA 7, HBD 5, PSA 170.73, QED 0.24
Compound (SMILES): Cc1ccc(-c2nn(CCCCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c3ccccc23)cc1
InChIKey: RTQJIIMGQUDPIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 562.68, ALogP 7.16, HBA 5, HBD 0, PSA 41.37, QED 0.19
Compound (SMILES): C=CCn1nc(Cc2ccc(SC)cc2)c2ccccc2c1=O
InChIKey: SYPKMXRITUYGTO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 3.9, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: BUGKCANFLDYYKD-SJORKVTESA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cn2)c(F)c1
InChIKey: AQTHFBFIIZVTTQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 556.61, ALogP 5.38, HBA 6, HBD 1, PSA 74.77, QED 0.29
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(=N)N)nc1)N(C)C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: XVBUQSSETBYPJB-KBXCAEBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 0.84, HBA 6, HBD 5, PSA 161.5, QED 0.25
Compound (SMILES): N=C(N)c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cs1
InChIKey: RAQOKYMWHQDDKF-SJORKVTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCCCC3)cn2)c(F)c1
InChIKey: RVONHBDBVVBQSJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 465.5, ALogP 5.05, HBA 5, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCOCC3)cn2)c(F)c1
InChIKey: MNIPOOQCNQAGFH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.47, ALogP 3.9, HBA 6, HBD 1, PSA 80.76, QED 0.55
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CCCC4)CC3)cn2)c(F)c1
InChIKey: NQAKFHXBDFXYKI-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 548.63, ALogP 5.37, HBA 6, HBD 1, PSA 74.77, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ASQUTXZYOFTTDB-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 expressed in baculovirus-infected Sf9 insect cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.59, ALogP 5.61, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1
InChIKey: CROZVKXDALXCPS-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.52, ALogP 0.96, HBA 6, HBD 5, PSA 161.75, QED 0.2
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)c(F)c1
InChIKey: QJARRGSTUXWHHZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 508.57, ALogP 4.59, HBA 6, HBD 1, PSA 74.77, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: CDLWUVFLMVGQGL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.53, ALogP 5.55, HBA 3, HBD 1, PSA 66.06, QED 0.42
Compound (SMILES): CC(C)(NC(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)NCc1ccc(C(=N)N)nc1
InChIKey: XKEQRRKYLKTJNF-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.55, ALogP 0.89, HBA 6, HBD 6, PSA 170.29, QED 0.22
Compound (SMILES): CC(C)CN(Cc1cccc(C#N)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: KPESCGPEZLRTMM-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): Cn1nc(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIKey: JFQCLVISCHEQIP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.19, ALogP 3.83, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC(C)C)CC3)cn2)c(F)c1
InChIKey: XWIQLYZWDVAJFF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 522.6, ALogP 4.84, HBA 6, HBD 1, PSA 74.77, QED 0.43
Compound (SMILES): Cn1nc(Cc2ccc(Cl)c(Cl)c2)c2ccccc2c1=O
InChIKey: QQEFWLMTNKDQDO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 319.19, ALogP 3.83, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): Cn1nc(Cc2cccc3ccccc23)c2ccccc2c1=O
InChIKey: OEOLMNOARSKKPH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.36, ALogP 3.68, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cn1nc(Cc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: YJDXRHWDZFUINJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 3.68, HBA 3, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1-c1ccccc1
InChIKey: HJJSPSQPNUUZPI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.82, ALogP 4.63, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): CCN(CC)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: OWYKGJWNYSCISK-NLFFAJNJSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.6, ALogP 5.38, HBA 5, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): CN(C)C[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: VINGQXPBSLYVAK-FQEVSTJZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 381.48, ALogP 3.68, HBA 5, HBD 1, PSA 67.59, QED 0.64
Compound (SMILES): C=C1CC[C@@H]2[C@]3(C)COC(c4cccc(Br)c4)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIKey: BDVGVXANMCQRAX-OPDNHIMUSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha glucosidase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 517.46, ALogP 5.49, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: YCADFOXVGUGHRV-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in enzyme-catalyzed supercoiling of relaxed circular pBR322 DNA by agarose gel electrophoresis
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 469.67, ALogP 6.6, HBA 3, HBD 1, PSA 40.54, QED 0.38
Compound (SMILES): CN(C)C(C)(C)[C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1
InChIKey: ZJCPXNRESMOODE-OAQYLSRUSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of CYP26 expressed in human T47D cell line
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.6
Compound (SMILES): COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
InChIKey: ZQIBEDNSJLQSCA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 518.62, ALogP 3.8, HBA 9, HBD 2, PSA 102.77, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
InChIKey: IPAWHZUWZPRRKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.6, ALogP 4.59, HBA 6, HBD 0, PSA 50.6, QED 0.4
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCN(c4ccccc4OC(C)C)CC3)c(=O)c3ccccc23)cc1
InChIKey: XXKFQBPBPVBDGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.63, ALogP 4.98, HBA 6, HBD 0, PSA 50.6, QED 0.37
Compound (SMILES): Fc1ccc(-c2[nH]c(CN3CCCCC3)cc2-c2ccncc2)cc1
InChIKey: GNDZYWUOKIJMKG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 335.43, ALogP 4.87, HBA 2, HBD 1, PSA 31.92, QED 0.74
Compound (SMILES): Fc1ccc(-c2[nH]c(CN3CCOCC3)cc2-c2ccncc2)cc1
InChIKey: HMVNCHWQDHYUQP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 337.4, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.79
Compound (SMILES): CSc1ccc(Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: SFUJLLSOFDUHEJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 296.4, ALogP 3.25, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): COC(=O)CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1
InChIKey: XONBZWAFRNHYQF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.49, ALogP 2.49, HBA 11, HBD 2, PSA 138.72, QED 0.34