lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
InChIKey: OQGKJZJBMWKVHH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.61, ALogP 4.31, HBA 5, HBD 1, PSA 96.68, QED 0.57
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](CO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NCRDUHUUMJFBFE-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.4, ALogP 2.47, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JMIZOQVJLJVTRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.63, ALogP 4.75, HBA 7, HBD 3, PSA 125.91, QED 0.33
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCOc4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: BZDPKBFJBBIMTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.64, ALogP 6.12, HBA 7, HBD 3, PSA 106.63, QED 0.21
Compound (SMILES): CN1CCN(CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1
InChIKey: YHWIDOWCIUQFLW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475.64, ALogP 4.27, HBA 6, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): CN1CCN(c2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1
InChIKey: QSCIHIUXJBDUGB-GHRIWEEISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 350.45, ALogP 2.64, HBA 7, HBD 1, PSA 68.08, QED 0.84
Compound (SMILES): CN1CCN(CCCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1
InChIKey: BGZZNMJHBQOPLQ-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.55, ALogP 2.94, HBA 8, HBD 2, PSA 80.11, QED 0.56
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-SNVBAGLBSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CC(CO)Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: MUKXYIDGJCNPIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.35, HBA 5, HBD 2, PSA 71.18, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)NC(C)C)c1
InChIKey: SBXHHQVPVZSTNI-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 458.56, ALogP 5.67, HBA 4, HBD 1, PSA 67.87, QED 0.35
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(OC)nc3)c3nc(C)cc1c32
InChIKey: RLRNDGUVOQJZES-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 395.51, ALogP 3.69, HBA 7, HBD 0, PSA 65.18, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)cc1.I
InChIKey: NGQAGYKZLKYGKQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.42, ALogP 4.03, HBA 4, HBD 1, PSA 42.15, QED 0.61
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccccc3[N+](=O)[O-])ccc1-2
InChIKey: LLIQVXZMUXAHSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 309.35, ALogP 3.87, HBA 5, HBD 1, PSA 82.05, QED 0.45
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: JJNZGPNZKFMBPZ-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 506.02, ALogP 7.45, HBA 3, HBD 0, PSA 46.61, QED 0.25
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccc(F)cc4)C3)c[nH]c21
InChIKey: AYPDSUHIVSYCNQ-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 375.47, ALogP 2.15, HBA 6, HBD 4, PSA 89.67, QED 0.6
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC(C)C(=O)c1nc2ncccc2o1
InChIKey: KWBFRCMMQFKMQT-KHPPLWFESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Binding affinity for fatty acid amide hydrolase
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.59, ALogP 7.69, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(O)cc2)n1
InChIKey: UPHXJSRGSJCUTC-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 387.47, ALogP 4.25, HBA 7, HBD 3, PSA 93.86, QED 0.56
Compound (SMILES): CN1CCCC(CN(C)C(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIKey: HUIRYPIBXDIZJQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.12, ALogP 6.51, HBA 4, HBD 1, PSA 65.78, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1
InChIKey: NLUPPEQIXOCYEE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.56, ALogP 2.95, HBA 8, HBD 2, PSA 88.77, QED 0.52
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: YEIRROBVFZDCIW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.68, ALogP 4.76, HBA 8, HBD 3, PSA 109.87, QED 0.32
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: HNGPDEJIWHVMBL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 432.4, ALogP 5.72, HBA 5, HBD 2, PSA 67.07, QED 0.42
Compound (SMILES): CN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: HYWGGGOCRULGIE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487.64, ALogP 5.61, HBA 4, HBD 1, PSA 65.78, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N(C)C)cn1
InChIKey: MOJSVBXNKNPZGA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.52, ALogP 4.55, HBA 5, HBD 1, PSA 84.66, QED 0.61
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: CWWGWUITOJWIQB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.56, ALogP 4.43, HBA 7, HBD 2, PSA 85.53, QED 0.44
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCO)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: AAIWEHICLXWDIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.58, ALogP 3.97, HBA 7, HBD 3, PSA 125.91, QED 0.43
Compound (SMILES): C=Cc1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1CC(=O)N1CCC(N(C)C)CC1
InChIKey: ZXFKERPRIISMJM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 437.58, ALogP 4.58, HBA 4, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: JAYZLGOACZERIJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.54, ALogP 4.03, HBA 7, HBD 4, PSA 117.63, QED 0.38
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: RGOPCAMSXJGAMS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 587.72, ALogP 5.53, HBA 7, HBD 2, PSA 114.38, QED 0.3
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(Br)cc2)n1
InChIKey: AHPASSYAFUMRIC-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.37, ALogP 5.3, HBA 6, HBD 2, PSA 73.63, QED 0.51
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCCn2ccnc2)n1
InChIKey: GYHMJOOTWXEXIU-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 375.46, ALogP 3.59, HBA 8, HBD 2, PSA 91.45, QED 0.5
Compound (SMILES): OCCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: YMJMFVBYCYLFJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.4, ALogP 4.35, HBA 5, HBD 2, PSA 71.18, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: UPCJPVVPQWHYBH-JOJDORDVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 781.91, ALogP 3.82, HBA 8, HBD 6, PSA 209.1, QED 0.15
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: ZRSZDOWFDKMZNG-MHAZMVRYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 795.93, ALogP 4.21, HBA 8, HBD 6, PSA 209.1, QED 0.14
Compound (SMILES): O=C(C(=O)c1ccccn1)c1ccccn1
InChIKey: PIINXYKJQGMIOZ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 212.21, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.57
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: AFSHZFAEMZGDAP-DEDYPNTBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.61, ALogP 6.66, HBA 4, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(CC)cn32)n(Cc2ccccc2)c1=O
InChIKey: AQSASUNPGDTELP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.16, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC=O
InChIKey: XTZSIVLWZNRBAB-CGRWFSSPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 288.48, ALogP 6.33, HBA 1, HBD 0, PSA 17.07, QED 0.21
Compound (SMILES): CC(/C=C/C=C(C)/C=C/C1=CCCCC1(C)C)=C\C=O
InChIKey: UGRVRQHFDUGWJO-CJWUBFFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 17490 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.42, ALogP 5.33, HBA 1, HBD 0, PSA 17.07, QED 0.37
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C(C)C)c1
InChIKey: YGUXJDALSNIHQS-LICLKQGHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.61, ALogP 6.45, HBA 4, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): Nc1ccc2c(c1)-c1nc(O)c3ccccc3c1C2
InChIKey: LQEYAIKMIJUZNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.28, ALogP 3.09, HBA 3, HBD 2, PSA 59.14, QED 0.47
Compound (SMILES): CC[C@@H](Cc1ccccc1)OC(=O)NN(C)C#N
InChIKey: VCANIUOBHBAPJH-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K in fluorescence assay using Cbz-Phe-Arg-AMC
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 247.3, ALogP 2.06, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1C#N
InChIKey: BFXLWVDZNFZGJO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 196.25, ALogP 1.27, HBA 4, HBD 0, PSA 53.33, QED 0.47
Compound (SMILES): CN(C)C1CNC(C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1
InChIKey: CBUTVXUSYPHKRU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.59, ALogP 4.53, HBA 5, HBD 2, PSA 74.57, QED 0.54
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccnc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: VEBIARNTXNHODZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: CHYRHTDWXRVJMJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 495.63, ALogP 4.38, HBA 8, HBD 3, PSA 113.53, QED 0.3
Compound (SMILES): Cc1cc(/C(C#N)=C2\Nc3ccccc3S2)nc(Cl)n1
InChIKey: ZDTDFFUKACLUEW-UKTHLTGXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.77, ALogP 3.85, HBA 5, HBD 1, PSA 61.6, QED 0.64
Compound (SMILES): CCCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: QGPGRXIXOLSPGI-RVDMUPIBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.4, ALogP 3.71, HBA 6, HBD 2, PSA 73.63, QED 0.84
Compound (SMILES): CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc(OC)cc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: QDKWIMRPCIYPFS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 545.72, ALogP 6.4, HBA 5, HBD 1, PSA 75.01, QED 0.34
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccncn1
InChIKey: DGBDINBFDFWRIN-UKTHLTGXSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 252.3, ALogP 2.89, HBA 5, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(C#N)c3cc(S(C)(=O)=O)ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: WDVNUKZSXSEMJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.14, ALogP 4.94, HBA 9, HBD 1, PSA 121.23, QED 0.33
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1Br
InChIKey: SLBOERUXPVAHIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 372.3, ALogP 4.53, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Cc1cc(Cl)cc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1.I
InChIKey: OGAPFURDUNQEPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.82, ALogP 4.93, HBA 3, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3cccc4ccccc34)ccc1-2
InChIKey: QYAPCUMMQJGFJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 314.41, ALogP 5.12, HBA 3, HBD 1, PSA 38.91, QED 0.47
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)Cc1sc(N)nc1-2.I
InChIKey: OIKVZCQVXCOSSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 294.38, ALogP 3.97, HBA 4, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1.I
InChIKey: SXGQBHWNVJJYQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 294.38, ALogP 3.97, HBA 4, HBD 1, PSA 48.14, QED 0.61
Compound (SMILES): O=C(O)[C@]1(OCc2cccc(-c3cc4ccccc4o3)c2)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: KTJRURZIDZDFOU-PCBBRVBVSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 398.41, ALogP 2.32, HBA 6, HBD 4, PSA 120.36, QED 0.52
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CSc4ccccc4)C3)c[nH]c21
InChIKey: XVSWVJFTPOVCJR-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 357.48, ALogP 2.01, HBA 6, HBD 4, PSA 89.67, QED 0.61
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1C
InChIKey: VEURHZYLLRSEGL-RHNCMZPLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro affinity for cloned rat metabotropic glutamate 1 receptors stably expressed on CHO cells determined using [3H]-R214127 as radioligand
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 311.43, ALogP 4.49, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): Oc1nc2c(c3ccccc13)Cc1ccccc1-2
InChIKey: MOPKKHSEOPGEBJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 233.27, ALogP 3.51, HBA 2, HBD 1, PSA 33.12, QED 0.5
Compound (SMILES): CCCC(CCC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32
InChIKey: AKLMUGFDGONMAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.38, ALogP 6.5, HBA 4, HBD 0, PSA 33.95, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(Cc2ccccc2)c1=O
InChIKey: OQLCMCFQKFYOAN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.21, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): OCCNc1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: MPJYGQHMIFDQIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.39, ALogP 3.7, HBA 4, HBD 3, PSA 73.83, QED 0.52
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIKey: WWQIDTASUUNEDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.94, ALogP 4.94, HBA 5, HBD 0, PSA 43.06, QED 0.59
Compound (SMILES): CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KAENRXVOSSXXKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.4, ALogP 4.24, HBA 6, HBD 2, PSA 70.31, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ZXBIAWLOGMFTPF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 585.71, ALogP 6.19, HBA 7, HBD 2, PSA 114.91, QED 0.2
Compound (SMILES): N=C(N)Nc1nc(C2COc3ccccc3O2)cs1
InChIKey: DDEDHFJPXRGLCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Dissociation constant for ERK2 kinase
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.32, ALogP 1.96, HBA 5, HBD 3, PSA 93.25, QED 0.58
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(CCN)C2=O)cc1
InChIKey: NBJOUCGADPALIB-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 292.36, ALogP 2.08, HBA 5, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN)n1
InChIKey: MKCPBKSBJSKCJY-GXDHUFHOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 310.39, ALogP 2.26, HBA 7, HBD 3, PSA 99.65, QED 0.74
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: GYHJGEIRNKGBJT-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 374.39, ALogP 2.56, HBA 3, HBD 2, PSA 83.63, QED 0.84
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(Cl)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: SKYXWYPKUXHAPX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 517.48, ALogP 6.32, HBA 6, HBD 1, PSA 63.3, QED 0.33
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2nn[nH]n2)n1
InChIKey: FERKUGFMHHWOPO-NTEUORMPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.38, ALogP 2.01, HBA 9, HBD 3, PSA 128.09, QED 0.61
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCn2ccc3ccccc32)n1
InChIKey: XUOJFEIUHMVASM-OQKWZONESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.51, ALogP 4.95, HBA 7, HBD 2, PSA 78.56, QED 0.45
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(N)n1
InChIKey: QFNWJFVEMSPKDI-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.32, ALogP 2.47, HBA 6, HBD 2, PSA 87.62, QED 0.77
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN2CCOCC2)n1
InChIKey: UGSZLOMNCCDAFR-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 380.48, ALogP 2.63, HBA 8, HBD 2, PSA 86.1, QED 0.77
Compound (SMILES): CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIKey: AWVLDLUQVKNAMT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.67, ALogP 5.85, HBA 4, HBD 1, PSA 65.78, QED 0.44
Compound (SMILES): COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)c(C#N)c3cccc(C)c32)c1
InChIKey: ZQRWCINGUCSZGO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 444.58, ALogP 4.48, HBA 5, HBD 1, PSA 70.29, QED 0.61
Compound (SMILES): OCCCNc1cncc(-c2ncnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: NDADSQVDVRXBPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin dependent kinase (CDK1)
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 380.41, ALogP 2.24, HBA 9, HBD 3, PSA 114.31, QED 0.53
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: COMJNASTFFNZAX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.51, ALogP 4.41, HBA 5, HBD 2, PSA 67.07, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCCCO)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: PYUIBNGQBBAKFO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 481.6, ALogP 4.81, HBA 7, HBD 4, PSA 117.63, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: FNVSXVGYMKNPGU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 615.78, ALogP 6.31, HBA 7, HBD 2, PSA 114.38, QED 0.23
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(C(C)(C)C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HSXKKRPCNBMEOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 2.89, HBA 6, HBD 1, PSA 77.09, QED 0.59
Compound (SMILES): CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 38.27 nM (pChEMBL 7.420000076293945)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CC(O)CNc1[nH]cnc2nc(-c3ccccc3)c(-c3ccccc3)c1-2
InChIKey: VBASHTSSQNDDAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.42, ALogP 4.04, HBA 4, HBD 3, PSA 73.83, QED 0.51
Compound (SMILES): O=C(O)[C@]1(OCc2ccccc2-c2cccc3c2Sc2ccccc2S3)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: GFIATRSKWZJKDG-CQRKEVOWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 496.61, ALogP 4.19, HBA 7, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): O=C(CC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1)Nc1cc(NC(=O)c2cc3ccccc3s2)cc(C(=O)O)c1
InChIKey: QVMIKQRRNLXZQP-URFREJRNSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 528.54, ALogP 1.36, HBA 9, HBD 7, PSA 193.49, QED 0.22
Compound (SMILES): CCC(CC)N1CCn2c(=O)n(-c3ccc(OC)cc3C)c3nc(C)cc1c32
InChIKey: RCWNRBRZPXYDNE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.49, ALogP 3.82, HBA 6, HBD 0, PSA 52.29, QED 0.68
Compound (SMILES): CN1CCCC1COc1ccc(Cl)nn1
InChIKey: BYLJJKHKXXAFHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 227.69, ALogP 1.6, HBA 4, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): CN1CCCC1c1cc2ccccc2o1
InChIKey: UFURGWJSEGJTTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): COc1cc(OC)cc(C2Cc3cnc(N(CCCCO)C(C)=O)cc3N=C2NC(=O)NC(C)(C)C)c1
InChIKey: XCNNRVIIVZONIG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.62, ALogP 3.69, HBA 7, HBD 3, PSA 125.38, QED 0.46
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCc2ccccn2)n1
InChIKey: LXSCMALKABNBIO-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.43, ALogP 3.89, HBA 7, HBD 2, PSA 86.52, QED 0.68
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(N)cc2)n1
InChIKey: CPNVYKFYEFEQKU-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.48, ALogP 4.12, HBA 7, HBD 3, PSA 99.65, QED 0.45
Compound (SMILES): O=S(=O)(/C=C/c1cc(O)c(O)c(O)c1)CS(=O)(=O)/C=C/c1cc(O)c(O)c(O)c1
InChIKey: XNXJTMYPDIHLNJ-ZPUQHVIOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.44, ALogP 1.35, HBA 10, HBD 6, PSA 189.66, QED 0.35
Compound (SMILES): CN(C)C(=O)CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIKey: PTBUXBZKJWPUNN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.59, ALogP 4.6, HBA 4, HBD 1, PSA 82.85, QED 0.54
Compound (SMILES): CC(C)N1CCC(NC(=O)c2c(-c3ccccc3)c3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: NBRCEBZBAGMRKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 559.14, ALogP 7.33, HBA 6, HBD 1, PSA 63.3, QED 0.23
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccccc2)cc(C(C)=O)c1C(C)=O
InChIKey: YDQXLJSMQBODGF-WGDLNXRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against 3'processing of HIV-1 Integrase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 462.55, ALogP 3.53, HBA 7, HBD 0, PSA 111.65, QED 0.52
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccc(F)c2)n1
InChIKey: VVGCDPREGFDTDN-CAPFRKAQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 389.46, ALogP 4.68, HBA 6, HBD 2, PSA 73.63, QED 0.62
Compound (SMILES): CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3cc(C(=O)O)ccc32)CC1
InChIKey: ZFMAYNXSMHGXFT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.59, ALogP 4.83, HBA 4, HBD 1, PSA 65.78, QED 0.59
Compound (SMILES): CN(C)C1CCN(C(=O)Cn2c(C3=CCCCC3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIKey: SROPYZHRQRBMSP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 491.68, ALogP 5.9, HBA 4, HBD 1, PSA 65.78, QED 0.55
Compound (SMILES): O=C(Cn1c(-c2ccc(Cl)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)NCC1CC1
InChIKey: RSTWMCCXMRBAME-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.99, ALogP 6.23, HBA 3, HBD 2, PSA 71.33, QED 0.43
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(Cl)c(O)c(OC)c1
InChIKey: NNPLFOVOXJOGNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.85, ALogP 4.42, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=C(CCCN1CCOCC1)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: XXXKQEXIEAANOA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.48, ALogP 3.56, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1/C=C/C(=O)OC
InChIKey: DLSXEIMYJTWAMT-VAWYXSNFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1
Measurement: IC50 = 3932 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.48, ALogP 3.95, HBA 5, HBD 2, PSA 84.86, QED 0.33
Compound (SMILES): CCCSCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: HHTAGMPJXNIAEC-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.47, ALogP 1.36, HBA 6, HBD 4, PSA 89.67, QED 0.59
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)NC(C)C)c1
InChIKey: KBELCJVQQXFXDP-NTEUORMPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.54, ALogP 5.39, HBA 5, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): O=C(O)[C@]1(OCc2cccc(-c3ccc4ccccc4c3)c2)C[C@@H](O)[C@@H](O)[C@H](O)C1
InChIKey: RTJIBKAWYCZJFL-AZKZNFPZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory concentration against selectin P in Biacore assay
Measurement: IC50 <= 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 408.45, ALogP 2.72, HBA 5, HBD 4, PSA 107.22, QED 0.52
Compound (SMILES): CCC(CC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIKey: OQCPVMHNYALXOO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 370.88, ALogP 4.16, HBA 5, HBD 0, PSA 43.06, QED 0.69
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C(C)C)c1
InChIKey: FEDIPMIHWRZNPR-LICLKQGHSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 443.54, ALogP 5.74, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): O=S(=O)(NCCCN1CCOCC1)c1cc2c(cc1F)-c1nc(O)c3ccccc3c1C2
InChIKey: QLEJHQWPVBZHON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.53, ALogP 2.65, HBA 6, HBD 2, PSA 91.76, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)cc1C.I
InChIKey: SIOUHAZDOQCQDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.41, ALogP 4.58, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c1.I
InChIKey: ZWBLIKJYKFQFIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 292.41, ALogP 4.58, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1ccc(C)c2c1cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: UUWXQABINFEYRX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 511.09, ALogP 6.28, HBA 6, HBD 1, PSA 63.3, QED 0.33
Compound (SMILES): CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)C1
InChIKey: JHYHVDRJIABSCO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 487.64, ALogP 5.46, HBA 4, HBD 1, PSA 65.78, QED 0.48
Compound (SMILES): CCN(CC)CCCNc1cc2nc(NC(=O)NC(C)(C)C)c(-c3cc(OC)cc(OC)c3)cc2cn1
InChIKey: SADVQUINRBCGFP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human fibroblast growth factor receptor 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 508.67, ALogP 5.38, HBA 7, HBD 3, PSA 100.64, QED 0.3
Compound (SMILES): CN(C)C1CNC(C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)C1
InChIKey: MSYRPIBBKMBIGF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against by hepatitis C virus NS5B polymerase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 473.62, ALogP 4.92, HBA 5, HBD 2, PSA 74.57, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(N4CCC4)CC3)c2c1
InChIKey: WCKPUYWSSRXRDF-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.62, ALogP 5.34, HBA 5, HBD 1, PSA 78.92, QED 0.51
Compound (SMILES): CN(C)c1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1
InChIKey: MZFJDSGJVSFRCF-GXDHUFHOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49187
Assay: Inhibition of rat c-Jun N-terminal kinase 3
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 295.37, ALogP 2.95, HBA 6, HBD 1, PSA 64.84, QED 0.86
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3C4CC5CC(C4)CC3C5)cc1OC2(C)C
InChIKey: MONBOUGJEZMTMC-UXODFTBXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibition of [3H]CP-55940 binding to cannabinoid receptor 1 of rat brain
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.56, ALogP 6.54, HBA 2, HBD 1, PSA 29.46, QED 0.56
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)c(-c2ccccc2)c1
InChIKey: JAMXJFOWWYJGRF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of 100 nM capsaicin effect on intracellular [Ca2+] concentration in HEK293 cells expressing human TRPV1; (weak agonist activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.51, ALogP 5.43, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): Cc1cccc2c(C#N)c(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cc3)c12
InChIKey: VZDQBISOQDZNAK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human factor Xa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 492.02, ALogP 4.72, HBA 5, HBD 2, PSA 90.16, QED 0.52
Compound (SMILES): CC(C)SCC1CN(Cc2c[nH]c3c2NC=NC3N)CC1O
InChIKey: ZAMSDCKJWFVBTO-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 323.47, ALogP 1.36, HBA 6, HBD 4, PSA 89.67, QED 0.66