lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Cl)c4ccccc34)nn2)cc1
InChIKey: SFPAQPMKUYAZGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of Shp1
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 581.03, ALogP 7.3, HBA 7, HBD 3, PSA 130.48, QED 0.17
Compound (SMILES): Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
InChIKey: XKVWTVIOHRIVIZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of Shp1
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 546.58, ALogP 6.64, HBA 7, HBD 3, PSA 130.48, QED 0.19
Compound (SMILES): COc1ccc2nc(NC(=O)CCCn3cc(-c4c(-c5cccc(C)c5)oc5cc(O)c(C(=O)O)cc45)nn3)sc2c1
InChIKey: BEWNGQMBEVZWOA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of Shp1
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 583.63, ALogP 6.11, HBA 10, HBD 3, PSA 152.6, QED 0.18
Compound (SMILES): COC(=O)c1cc2c(-c3cn(CCCC(=O)Nc4ccc(Cl)c5ccccc45)nn3)c(-c3ccccc3)oc2cc1O
InChIKey: VIQIQUWPONEFLM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of Shp1
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 581.03, ALogP 7.08, HBA 8, HBD 2, PSA 119.48, QED 0.18
Compound (SMILES): CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: CLGRAWDGLMENOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.52, ALogP 3.17, HBA 5, HBD 3, PSA 105.74, QED 0.45
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(F)ccc1C(F)(F)F
InChIKey: BINXNLWGCFGBLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.29, ALogP 3.89, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCNCC2)ccc1C(F)(F)F
InChIKey: KSWPVLJUULLKJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.43, ALogP 3.16, HBA 4, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: LEYNTKLXQDXVGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.37, ALogP 3.82, HBA 3, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): O=CN1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: IKLXBNGCTJXQCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.44, ALogP 3.03, HBA 4, HBD 2, PSA 85.51, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCOCC2)ccc1C(F)(F)F
InChIKey: DPLZZZQSNRTCJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged Jak3 expressed in insect cells using 18 uM ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 441.41, ALogP 3.59, HBA 4, HBD 2, PSA 74.43, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O
InChIKey: OUPXSLGGCPUZJJ-SARDKLJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor by radioligand displacement assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 1393.68
Compound (SMILES): OC[C@@H]1CSC(c2ccccc2O)=N1
InChIKey: CQCVSXXDUMTFCR-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.27, ALogP 1.25, HBA 4, HBD 2, PSA 52.82, QED 0.77
Compound (SMILES): NC(=O)c1csc(-c2ccccc2O)n1
InChIKey: AETDFAXPCFASDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 220.25, ALogP 1.61, HBA 4, HBD 2, PSA 76.21, QED 0.81
Compound (SMILES): NC(=O)C1CSC(c2ccccc2O)=N1
InChIKey: CMXJVCRUSKHTHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 222.27, ALogP 0.74, HBA 4, HBD 2, PSA 75.68, QED 0.77
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-UODBANLJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C
InChIKey: NOEXPDVJQLSPPC-ZXAISWHRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in baculovirus infected Sf9 cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.48, ALogP 2.49, HBA 6, HBD 2, PSA 73.13, QED 0.87
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@@H]1CO
InChIKey: ZVWPMYHMXUXIMC-IONNQARKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): O=C(CCCc1ccccc1)OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement radioligand form dopamine D2 receptor in rat striatum by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: DWTYHCYVKJONSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 461.95, ALogP 6.18, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CCCC5)sc4c3)c2)ccc1Cl
InChIKey: ZQBPXBADOJMCRU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.99, ALogP 6.78, HBA 5, HBD 1, PSA 68.53, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc12
InChIKey: LPXSAPLUDNTXOW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [11C]PK11195 from high affinity binding site of TSPO in human brain membrane homogenate by scintillation counting
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.47, ALogP 4.58, HBA 5, HBD 0, PSA 85.45, QED 0.24
Compound (SMILES): CN(C#N)N(C)C(=O)CNC(=O)OCc1ccccc1
InChIKey: ARKFDHGHDFNOKH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 276.3, ALogP 0.7, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: VBSLEKWOYZVSCO-NSHDSACASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 290.32, ALogP 1.09, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UTUSRLWZFBUDAM-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 318.38, ALogP 1.72, HBA 5, HBD 1, PSA 85.67, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: ARWSHTCIMVGBCQ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 399.46, ALogP 2.37, HBA 7, HBD 2, PSA 127.39, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: KFTMZNIURYIOKI-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 467.56, ALogP 3.79, HBA 8, HBD 2, PSA 127.39, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: KQYFHIPAAHRARB-ZFWWWQNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: SCCNQBNFEHNRCO-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 372.47, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.45
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIKey: XWMOCHXKDCBQPV-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 382.42, ALogP 2.02, HBA 6, HBD 2, PSA 105.9, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: JESRGSWARNNMLP-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 331.42, ALogP 1.69, HBA 4, HBD 2, PSA 88.47, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: CLOALCKDNZPWBO-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 317.39, ALogP 2.01, HBA 4, HBD 2, PSA 88.47, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)N(C)N(C)C#N)cc2)no1
InChIKey: LRGPAVMYPWWORG-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 413.48, ALogP 2.05, HBA 7, HBD 2, PSA 127.39, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: MWBPTVRPPPPZPG-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 481.58, ALogP 3.47, HBA 8, HBD 2, PSA 127.39, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: BUKNXMUGAFKJMC-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 438.51, ALogP 3.64, HBA 7, HBD 3, PSA 132.94, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)NCC#N
InChIKey: FCAAVWUXVKZIMW-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423.5, ALogP 3.25, HBA 7, HBD 2, PSA 120.91, QED 0.54
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: YTRUVEXJHJGKRP-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.53, ALogP 3.59, HBA 7, HBD 1, PSA 112.12, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1)C(=O)N(C)N(C)C#N
InChIKey: AUPZRAAKTGPDLC-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 452.54, ALogP 3.4, HBA 8, HBD 1, PSA 115.36, QED 0.32
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: VQKRNTTUZDCHOZ-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K after 30 mins by spectrophotometric assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 466.57, ALogP 3.74, HBA 8, HBD 0, PSA 106.57, QED 0.28
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-APQFZBCISA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 by TR-FRET based LanthaScreen assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)CC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: QMEZKJBCLUGJTN-RRNHBABESA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 2.55, HBA 6, HBD 2, PSA 93.06, QED 0.76
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C\C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-HKBVPSITSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 by TR-FRET based LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: NBOJHRYUGLRASX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 456.47, ALogP 5.77, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): O=C(Nc1cccnc1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: LPTGBERPUYIOJQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 454.45, ALogP 6, HBA 4, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: SCXPFFTVFSPORD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 468.48, ALogP 6.31, HBA 4, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(Nc1cnccn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: MSVRZOTYGPKRHH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 455.44, ALogP 5.39, HBA 5, HBD 1, PSA 80.24, QED 0.57
Compound (SMILES): CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: HCZQIIVHWYFIPW-LMLFDSFASA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 233.31, ALogP -1.06, HBA 5, HBD 4, PSA 84.16, QED 0.45
Compound (SMILES): CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: KRNOSIJCJVCXKU-WRWGMCAJSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: MBQCNYZEYQQTEE-YVECIDJPSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 261.36, ALogP -0.28, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: VGSQNAQYXKTCLP-XJFOESAGSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.56, ALogP 3.86, HBA 10, HBD 3, PSA 119.63, QED 0.29
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIKey: CGRLNCABNBKKKW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.85, ALogP 3.19, HBA 6, HBD 2, PSA 71.48, QED 0.73
Compound (SMILES): Cc1cc2[nH]c(-c3ccccc3)cc(=O)n2n1
InChIKey: FZLIHGWFGWQVFH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.25, ALogP 2, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): Cc1nccc2c1[nH]c1cc(OCC3CCCCC3)ccc12
InChIKey: XPNBZXYLKBNCSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 294.4, ALogP 4.98, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): c1ccc(Oc2ccccc2OC2CNC2)cc1
InChIKey: MKIMQSUJTXVNED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 241.29, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CNC1
InChIKey: WWTGDTLFSFRIFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 259.28, ALogP 2.97, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CNC1
InChIKey: VBNJXEPLSRKHGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.27, ALogP 3.11, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CNC1
InChIKey: HJCOGULOEUQZGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 293.73, ALogP 3.62, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: CUHDMEXRHJPGHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 311.72, ALogP 3.76, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: QHOAGSGZOCDBGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 291.3, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(F)c1Oc1cccc(F)c1OC1CNC1
InChIKey: JVFNBOUZKYZEJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 295.26, ALogP 3.25, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Fc1cccc(Oc2c(Cl)cccc2Cl)c1OC1CNC1
InChIKey: VWOHPBLHZAONKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1cccc(Cl)c1Oc1cccc(F)c1OC1CNC1
InChIKey: VHKIHYNCEPOAKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.75, ALogP 3.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2cccc(Cl)c2Cl)c1OC1CNC1
InChIKey: WYYIFGYFQYWQOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.17, ALogP 4.28, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNCC1
InChIKey: YZDRSNBYBMAHDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.33, ALogP 3.75, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNCC1
InChIKey: XFIFFAHPFWAWSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: LGPYPLZSWZJHBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.77, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNCC1
InChIKey: YIGLINOPTZCHQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.35, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCCNC1
InChIKey: YYTDEVINWTYBOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.32, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1ccccc1OC1CCNC1
InChIKey: VWOHRXMXNABMIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 273.31, ALogP 3.36, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1OC1CCNC1
InChIKey: FWSGCKKLRWEEEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.3, ALogP 3.5, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Oc2ccccc2Cl)c1OC1CCNC1
InChIKey: UNWRSVCWVWOSPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 307.75, ALogP 4.01, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1cccc(F)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: KUTIVIKNDVNVAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.32, ALogP 3.81, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1OC1CCNC1
InChIKey: PDVOMSJUMYNNBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1cccc(F)c1O[C@@H]1CCNC1
InChIKey: PDVOMSJUMYNNBT-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 325.74, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CCNC1
InChIKey: NYOUEYCHUPCVGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 308.74, ALogP 3.41, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1OC1CNC1
InChIKey: KCIORJWXNLIEPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor by liquid scintillation spectrophotometry
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 294.71, ALogP 3.02, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1)N1CCCC1
InChIKey: GIVZDASVXCBGBL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C(Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1)NC1CCCC1
InChIKey: JUCJQZNUMLLICR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.44, ALogP 4.37, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): O=C(N1CCCC1)C1(c2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2)CC1
InChIKey: RYUIVLRQMHWMSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 403.45, ALogP 4.42, HBA 3, HBD 0, PSA 38.13, QED 0.76
Compound (SMILES): CC(=O)Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: GLEVYNXKNNNUSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 322.33, ALogP 3.9, HBA 3, HBD 0, PSA 34.89, QED 0.86
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1
InChIKey: URIDIEFPWLZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): O=C1CCCN1Cc1c(F)cc(-n2nc(C(F)(F)F)c3c2CCOC3)cc1F
InChIKey: KSRDECNQNMUKOU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.34, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1)N1CCCC1
InChIKey: UHTWSBHKNUALPU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.2, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): O=C1CCCN1Cc1ccc(-n2nc(C(F)(F)F)c3c2COCC3)cc1
InChIKey: GWGLGISJEZMMGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.09, HBA 4, HBD 0, PSA 47.36, QED 0.84
Compound (SMILES): CN1CCc2c(C(F)(F)F)nn(-c3ccc(CN4CCCC4=O)cc3)c2C1
InChIKey: ZIPGXLPLMWBESM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.4, ALogP 3, HBA 4, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QVBNXGNXRIPRPX-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 740.95, ALogP 3.83, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: DFQPGELUWSIWCI-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 683.89, ALogP 4.72, HBA 6, HBD 4, PSA 145.07, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XYWSGXJRLJYNDA-DJDPXSJISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 641.81, ALogP 3.55, HBA 6, HBD 4, PSA 145.07, QED 0.24
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: QOTSIQBGDAQKCQ-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.1413 nM (pChEMBL 9.850000381469727)
Descriptors: MW 775.39, ALogP 4.49, HBA 7, HBD 5, PSA 174.17, QED 0.13
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: KUBFMPDEEMIMDT-QOEXFKEZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 758.94, ALogP 3.97, HBA 7, HBD 5, PSA 174.17, QED 0.14
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KLGSIEGKQXHQIC-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 733.31, ALogP 3.31, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1
InChIKey: NBCAOCVSBZCMGG-PDHQKIGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 718.34, ALogP 5.37, HBA 6, HBD 4, PSA 145.07, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BUGZBENJTIQSLX-NRMCGMLCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 676.26, ALogP 4.2, HBA 6, HBD 4, PSA 145.07, QED 0.23
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: TYSGVXSEKGDKQO-VECIQGBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 716.86, ALogP 2.8, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: BLZCMPIPJYNCCB-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 804.96, ALogP 4.25, HBA 7, HBD 4, PSA 165.38, QED 0.16
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: VOUSYZRDPWNPDY-YZBUDRBASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.05888 nM (pChEMBL 10.229999542236328)
Descriptors: MW 821.42, ALogP 4.76, HBA 7, HBD 4, PSA 165.38, QED 0.15
Compound (SMILES): c1ccc(Nc2ncccn2)cc1
InChIKey: XGXNTJHZPBRBHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 > 630957.34 nM (pChEMBL 3.200000047683716)
Descriptors: MW 171.2, ALogP 2.22, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(SC)cc2)cc(-c2ccc(SC)cc2)n1
InChIKey: KKQVPFPECHQEJX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 4435 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.55, ALogP 5.6, HBA 5, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCC(=O)Nc1nc(-c2ccccc2F)cc(-c2ccccc2F)n1
InChIKey: JFRNXVVABUJBFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.35, ALogP 4.44, HBA 3, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): C=C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: UALHALHFFQFXIQ-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase M184V mutant
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.19, ALogP 0.2, HBA 10, HBD 5, PSA 223.91, QED 0.23
Compound (SMILES): CCC(=O)Nc1nc(-c2ccsc2)cc(-c2ccsc2)n1
InChIKey: ZWLARIFBBGEWOS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc3c(c2)OCO3)nc(-c2ccc3c(c2)OCO3)n1
InChIKey: FPGLLUINTXSLFA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 391.38, ALogP 3.62, HBA 7, HBD 1, PSA 91.8, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: NZYYJYYUIUOBHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 269.26, ALogP 2.96, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: HAAWWFVQBALACQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCCC(=O)Nc1cc(-c2ccco2)nc(-c2ccco2)n1
InChIKey: YOGREESMVPNNCJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 297.31, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): CCC(=O)Nc1cc(-c2ccoc2)nc(-c2ccoc2)n1
InChIKey: JWCIVMRVTPGJHY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 283.29, ALogP 3.35, HBA 5, HBD 1, PSA 81.16, QED 0.79
Compound (SMILES): CCC(=O)Nc1cc(-c2ccsc2)nc(-c2ccsc2)n1
InChIKey: UHXRXYHGDPUNGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells by liquid scintillation counting
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 315.42, ALogP 4.28, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
InChIKey: YEBKYXHNDLEMKJ-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 1.23, HBA 6, HBD 1, PSA 87.94, QED 0.92
Compound (SMILES): Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIKey: IWYJYHUNXVAVAA-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.39, ALogP 0.53, HBA 7, HBD 1, PSA 97.05, QED 0.86
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)OC[C@H]1O
InChIKey: ZMVJQRPQBABDLO-CWKRKGSWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells incubated for 120 mins at 37 degC by [14C]-AMG uptake assay
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.9, ALogP 3.37, HBA 5, HBD 3, PSA 74.85, QED 0.61
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1
InChIKey: VSMFCZZEKTVDHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation at 0.2 uM by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.41, ALogP 7.09, HBA 3, HBD 1, PSA 50.27, QED 0.41
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1
InChIKey: LGNVIXULXLACQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55