lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: PNFWFELNDKGOCV-ANYOKISRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: BALRLUXRIVFQOY-ANYOKISRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.52, ALogP 2.99, HBA 6, HBD 4, PSA 161, QED 0.34
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(F)cccc4F)c3c2)CC1
InChIKey: QDXFCQVYWUZMOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 524.56, ALogP 6.86, HBA 4, HBD 0, PSA 34.47, QED 0.27
Compound (SMILES): COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c(=O)[nH]c2[nH]1
InChIKey: NHANMZHYPOUORL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 157.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.55, ALogP 2.52, HBA 7, HBD 2, PSA 95.59, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(O)cc1
InChIKey: AXKPKYGJWCOLJW-OVCLIPMQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.26, ALogP 1.57, HBA 5, HBD 4, PSA 102.15, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: STUZKRRDLCTWJJ-ZJZGAYNASA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 675.84, ALogP -0.83, HBA 8, HBD 12, PSA 303.52, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(F)(F)F
InChIKey: ZGBKGECPFATHHB-ZJZGAYNASA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against CF40.NS3pro from Dengue virus type 2
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 727.83, ALogP -0.2, HBA 8, HBD 9, PSA 288.29, QED 0.04
Compound (SMILES): CCCCNC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MNXLTLCOWQQAKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.33, ALogP 2.46, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(C)n[nH]c2s1
InChIKey: ORWCFWCLFTZXTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.35, ALogP 2.8, HBA 3, HBD 1, PSA 48.99, QED 0.91
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NC3CCCCC3)cc12
InChIKey: SGCQJCPNXKHNPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.37, ALogP 3, HBA 3, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1n[nH]c2sc(C(=O)NCc3ccccc3)cc12
InChIKey: KASGWSVWRRHWBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.35, ALogP 2.86, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCCN(C)C(=O)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: DCRJMZNHTPDFNQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.43, ALogP 4.16, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccc(Cl)c3)c12
InChIKey: QEWMJARXNKOXMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccc(Cl)cc3)c12
InChIKey: ZCJZGTHJIXYVGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: RBOVBMBEVYITQH-QESAQDPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 602.74, ALogP -0.83, HBA 7, HBD 10, PSA 257.27, QED 0.04
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1cccnc1
InChIKey: DBMMBUWTQUXOCE-LZYBPNLTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)Nc3ccccc3)c12
InChIKey: GSCAIAFNYPEEIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.36, ALogP 2.68, HBA 4, HBD 4, PSA 112.9, QED 0.6
Compound (SMILES): CC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: RMAKFNMXUQPJOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 587.91, ALogP 7.8, HBA 4, HBD 1, PSA 62.54, QED 0.26
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc2c(C#N)cc(C(=O)O)n2c1
InChIKey: TXNWJPNJWYHMHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.49, ALogP 3.97, HBA 5, HBD 3, PSA 131.9, QED 0.45
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cc(OC)ccc1OC
InChIKey: CGRDIIOARBGIFY-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 453.67, ALogP 7.47, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): C[C@H](C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: URBUXCDIWBUQDI-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 573.88, ALogP 7.41, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)O)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: FWGCGVSTSUFNCA-ZYZRXSCRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.63, HBA 6, HBD 3, PSA 141.13, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)NC(CC(=O)O)c3ccccc3)n12
InChIKey: GBZIUPAPXTXTRI-AKRCKQFNSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.54, ALogP 4.11, HBA 7, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1
InChIKey: YXZLNUCZHUWHSH-BSWWUHMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 674.88, ALogP 3.05, HBA 8, HBD 5, PSA 179.06, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC[C@@H]([C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)C)NC(=O)[C@@H]1C
InChIKey: AULOSCVGHUZXOU-JETVYDEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 688.91, ALogP 3.44, HBA 8, HBD 5, PSA 179.06, QED 0.21
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(OC)cc1OC
InChIKey: DZIPUPGEVCQAAZ-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.67, ALogP 7.47, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(C)c(C)c2)CC1
InChIKey: VGRQVFVWZJBWPH-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.75, ALogP 8.1, HBA 2, HBD 0, PSA 23.55, QED 0.19
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: HPJNBQKLMBQDMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.93, ALogP 8.26, HBA 4, HBD 0, PSA 34.47, QED 0.25
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: QGGDNPPFGLAESI-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.14, ALogP 8.13, HBA 2, HBD 0, PSA 23.55, QED 0.19
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccccc2)c(O)c1
InChIKey: DYYSVLVFUSWENK-CPNJWEJPSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.38, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIKey: SPKLCZINGKURTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 623.93, ALogP 6.5, HBA 8, HBD 2, PSA 143.36, QED 0.05
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1
InChIKey: YDVBKYKVTWRKIY-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 243.31, ALogP 1.07, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)cc3c2=O)CC1
InChIKey: ILABPHCYHIWJGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 122.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 2, PSA 86.36, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccncc1
InChIKey: VBIZUNYMJSPHBH-OQLLNIDSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 241.25, ALogP 1.55, HBA 4, HBD 2, PSA 74.58, QED 0.63
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: RCUUBRFHZZUGFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 449.94, ALogP 3.16, HBA 5, HBD 2, PSA 77.13, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1O)c1ccccc1
InChIKey: JZHNRNFHZBZDJV-OQLLNIDSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.45
Compound (SMILES): COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: FJLCUIPBRCOHAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 529.5, ALogP 4.42, HBA 8, HBD 3, PSA 119.98, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccccc1
InChIKey: WKIWEDKDZPIULI-XNTDXEJSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 240.26, ALogP 2.16, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccncc2)c1O
InChIKey: VWLOTRPSIVIFDW-CXUHLZMHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase using varying levels of xanthine as substrate preincubated for 10 mins followed by substrate addition measured for 15 mins by Lineweaver-Burk plot/Dixon plot analysis
Measurement: Ki = 15020 nM (pChEMBL 4.820000171661377)
Descriptors: MW 271.28, ALogP 1.56, HBA 5, HBD 2, PSA 83.81, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N/C(S)=N/CC(C)C
InChIKey: CVLONJGXRCEARL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Activity against PPAR-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.8, ALogP 4, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccc(O)cc1
InChIKey: KBVOYZBDPPDBHJ-OQLLNIDSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C)cc1
InChIKey: IIGKHCOMPQGVTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 541.66, ALogP 4.46, HBA 9, HBD 2, PSA 120.42, QED 0.37
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(I)cc1
InChIKey: PQFUJTFHVDWNOF-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 369.21, ALogP 1.68, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): COc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
InChIKey: BBIXFEYHANJCTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4Cl)cc3c2=O)CC1
InChIKey: BYCLQDYVMNAOBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: BBJZKXXWFJLNRR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Binding affinity to human DHODH
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.31, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): COC(=O)c1cc2c(C)n[nH]c2s1
InChIKey: MWEIZALZQKSIDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 196.23, ALogP 1.72, HBA 4, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COC(=O)c1cc2c(Nc3ccccc3)[nH]nc2s1
InChIKey: WIVJBVXMFDYZEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.32, ALogP 3.15, HBA 5, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1
InChIKey: JFHXVIXBGWKRGK-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 319.41, ALogP 2.74, HBA 3, HBD 1, PSA 70.12, QED 0.94
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)cc1
InChIKey: GWCKOCPJRXIULI-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.44, ALogP 3.05, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccccc3Cl)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: QMMPFJGZOGDNHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 64.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): COC(=O)c1cc2c(CN3CCCCC3)n[nH]c2s1
InChIKey: KMIHVDIUSIWJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 2.4, HBA 5, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)cc12
InChIKey: MELHJKUYOBXOER-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 181.22, ALogP 1.03, HBA 3, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): CC[C@H]1CCCCN1/C(S)=N/c1cc(Cl)ccc1C
InChIKey: TZWBKDCHJLQIDG-ZDUSSCGKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Activity against PPAR-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.87, ALogP 4.83, HBA 1, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(=O)O)cc1
InChIKey: FNGGPTXPSYMFFA-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 287.32, ALogP 0.77, HBA 4, HBD 2, PSA 107.42, QED 0.85
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GLJBTNGNJZDANQ-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 466.69, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4C)cc3c2=O)CC1
InChIKey: OXPSGDMBBBJERQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 295.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 459.55, ALogP 2.82, HBA 6, HBD 2, PSA 86.36, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c(O)c1
InChIKey: OQAZYWVBNPEOIH-HZHRSRAPSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.49, ALogP 4.3, HBA 4, HBD 2, PSA 64.93, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc2c(=O)n(CCN3CCN(c4ccccc4Cl)CC3)c(=O)[nH]c2[nH]1
InChIKey: BUGWHHJMDZILIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3ccccc3Cl)c12
InChIKey: UPGDJDYZVVFRFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.79, ALogP 2.94, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2cccc(C)c2)sc2c1CCCC2
InChIKey: LYPAQYKTAZSNHE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.53, ALogP 3.62, HBA 6, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIKey: IWXKHLXLDXIXPV-RGVLZGJSSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.27, ALogP 4.22, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): c1cncc(-c2ccc3cccc4c3c2CC4)c1
InChIKey: CKORXOPHZBFEPV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 hamster fibroblasts
Measurement: IC50 = 2452 nM (pChEMBL 5.610000133514404)
Descriptors: MW 231.3, ALogP 4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): c1cncc(-c2ccc3c4c(cccc24)CC3)c1
InChIKey: BWVFIMXEVGYZOM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in V79 hamster fibroblasts
Measurement: IC50 = 2896 nM (pChEMBL 5.539999961853027)
Descriptors: MW 231.3, ALogP 4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2C)sc2c1CCCC2
InChIKey: IYDISODCLJTRLM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 422.53, ALogP 3.62, HBA 6, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2
InChIKey: WMSLBPHYISUUHI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.49, ALogP 3.45, HBA 6, HBD 2, PSA 101.57, QED 0.71
Compound (SMILES): C[C@@H](C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: URBUXCDIWBUQDI-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 573.88, ALogP 7.41, HBA 4, HBD 1, PSA 62.54, QED 0.27
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cccc(O)c1
InChIKey: PNSBSFRKQIWBKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 543.63, ALogP 3.86, HBA 10, HBD 3, PSA 140.65, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: HQZJAYWOAZBIGQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 3.97, HBA 6, HBD 2, PSA 101.57, QED 0.68
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: HJTPKZQJTVYNCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 573.92, ALogP 8.4, HBA 4, HBD 0, PSA 34.47, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(C)cc4)cc3c2=O)CC1
InChIKey: RMKWPAUMYJFUEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 333.34 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.55, ALogP 2.82, HBA 6, HBD 2, PSA 86.36, QED 0.46
Compound (SMILES): Cc1ccc(-c2cc3c(=O)n(CCN4CCN(c5ccccc5Cl)CC4)c(=O)[nH]c3[nH]2)cc1
InChIKey: OAUFPDQMACFAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 463.97, ALogP 3.47, HBA 5, HBD 2, PSA 77.13, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCSC1
InChIKey: XMSIQNYEJWCCQP-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.44, ALogP 2.76, HBA 3, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1
InChIKey: SXNUOZWYDHUUKD-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 294.4, ALogP 2.85, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
InChIKey: LDACFZBJXUAJHJ-AMXOMPAFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.4, ALogP 2.87, HBA 4, HBD 4, PSA 113.01, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccn2)cc1)C(=O)N1CCSC1
InChIKey: FTKQKMKIXLDMPZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 313.43, ALogP 2.15, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): C=CCCCCCCCCC(=O)NCCc1ccc(OC)cc1
InChIKey: SQVVDENKWLPOFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.47, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): C=CCCCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1
InChIKey: OHPWSHVSJWSBMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 4.67, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccccc1
InChIKey: CCCOIIPPDUTXBS-OQLLNIDSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LYPZBCWBZNVKMO-XABOCNADSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.5, ALogP 3.41, HBA 10, HBD 5, PSA 207.1, QED 0.06
Compound (SMILES): CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-GOSISDBHSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding potency at human S1P1 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: XUVLWOMQFOJIDP-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.69, ALogP 7.5, HBA 3, HBD 1, PSA 41.57, QED 0.2
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3c(C(=O)O)csc3C(=O)O)c(F)c2)c1
InChIKey: YJIUAZRLJLQKOQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory activity against recombinant human DHODH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.4, ALogP 4.21, HBA 5, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2cccc(OC)c2)sc2c1CCCC2
InChIKey: CZEYKCOLCLGTSL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.53, ALogP 3.32, HBA 7, HBD 2, PSA 110.8, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIKey: GKVLNEIANLMABO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.5, ALogP 3.22, HBA 8, HBD 2, PSA 144.71, QED 0.39
Compound (SMILES): CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)c3ccccc3)n12)C(=O)NC(CC(=O)O)c1ccccc1
InChIKey: ZRQNHCUCPHPESK-WKDCXCOVSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 523.59, ALogP 5.17, HBA 6, HBD 2, PSA 120.9, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: CNVFENCTUFMYBP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.42, ALogP 4.22, HBA 3, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nccnc2C(=O)O)sc2c1CCCC2
InChIKey: DTUJELMVBNOSPP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.41, ALogP 2.54, HBA 7, HBD 2, PSA 118.48, QED 0.77
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: XNDSNFANNLNJCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.46, ALogP 4.74, HBA 5, HBD 3, PSA 88.85, QED 0.4
Compound (SMILES): CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: SYXUZVGQAZAZDV-ROHNOIKCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibitory activity against dengue 2 NS3 protease fused via a linker to region of NS2B
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 659.84, ALogP -1.14, HBA 8, HBD 9, PSA 288.29, QED 0.03
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccc(Cl)cc4)cc3c2=O)CC1
InChIKey: KEFRGKGZIBGWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 401.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.97, ALogP 3.17, HBA 6, HBD 2, PSA 86.36, QED 0.44
Compound (SMILES): O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: XRHMVCVKZQLVNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.39, ALogP 3.81, HBA 5, HBD 2, PSA 77.13, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2c(-c3ccccc3)[nH]nc2s1
InChIKey: COQMBZDAQWGIGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.44, ALogP 4.26, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)cc1
InChIKey: OJLPXQRQXJPIKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: JQOVBKYILXMYIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 557.47, ALogP 7.88, HBA 4, HBD 0, PSA 34.47, QED 0.26
Compound (SMILES): CCC/N=C(\S)Nc1cc(Cl)ccc1C
InChIKey: YOXYULLTHVLPOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37230
Assay: Activity against PPAR-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.78, ALogP 3.76, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc(OC)ccc2O)cc1
InChIKey: HIAWBIPOUXZYHB-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.17, HBA 5, HBD 2, PSA 80.15, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cc3c(-c4ccccc4)[nH]nc3s2)CC1
InChIKey: UJXSEZDSHGPMOE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.43, ALogP 2.68, HBA 4, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CC(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: ALIXTVBPMHJTAF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 238.27, ALogP 0.99, HBA 4, HBD 3, PSA 100.87, QED 0.73
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCNC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIKey: WSCSLBCXWOKLGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 978.4, ALogP 7, HBA 12, HBD 6, PSA 242.69, QED 0.01
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIKey: PSFJVFVOLHPREI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 589.09, ALogP 4.4, HBA 8, HBD 4, PSA 126.5, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2ccccc2)c1
InChIKey: CFIVDALDBLZMDX-XDHOZWIPSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 3.45, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21
InChIKey: ORFMGXFFDRWECM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against ACAT in rat macrophages
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.68, ALogP 7.76, HBA 5, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1CO
InChIKey: LJOAGRRYXJQBNN-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 324.42, ALogP 2.21, HBA 3, HBD 2, PSA 66.56, QED 0.89
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1COCc1ccccc1
InChIKey: FNEAEWIAOSSBDK-UIOOFZCWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 414.55, ALogP 4.43, HBA 3, HBD 1, PSA 55.56, QED 0.59
Compound (SMILES): COc1ccc(CCC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: IVOOSKDWDVMHTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.49, ALogP 5.33, HBA 5, HBD 3, PSA 88.85, QED 0.36
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIKey: HJMHNSKYNZLKEU-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.53, ALogP 3.62, HBA 6, HBD 2, PSA 101.57, QED 0.72
Compound (SMILES): CC(C)CC(C(=O)NC(CC(=O)O)c1ccccc1)c1ccc(OCc2cccc3c(C#N)cc(C(=O)c4ccccc4)n23)cc1
InChIKey: SRAFQSKWPYXHJW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against Cdc25A phosphatase
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 613.71, ALogP 7.08, HBA 6, HBD 2, PSA 120.9, QED 0.14
Compound (SMILES): CN(CCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: GVMUNGGWXRKCEU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 311.34, ALogP 2.63, HBA 4, HBD 2, PSA 85.59, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCCC2
InChIKey: FBEMWXLJTCNZNE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.5, ALogP 3.31, HBA 6, HBD 2, PSA 101.57, QED 0.74
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: AGIZACGBAVDGOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 654.67, ALogP 5.14, HBA 9, HBD 2, PSA 131.5, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccncc1
InChIKey: PIEWMLRJDLRRIA-OVCLIPMQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.25, ALogP 1.46, HBA 6, HBD 2, PSA 117.72, QED 0.5
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: VUQWPTAESZCLIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 570.7, ALogP 4.22, HBA 10, HBD 2, PSA 123.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2cccs2)c1
InChIKey: WWWFSEVOUIQFJO-LICLKQGHSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.4, ALogP 3.52, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)O
InChIKey: GYBOIDMCHWKXRL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 331.37, ALogP 4.33, HBA 2, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: WXLRBDMDGLLZRS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 317.34, ALogP 4.3, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIKey: WIPRNDUMGQLIIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 633.15, ALogP 4.41, HBA 9, HBD 4, PSA 135.73, QED 0.14
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: RQAGKGKCMHDEOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.35, ALogP 4.35, HBA 5, HBD 3, PSA 100.13, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: XOUGBAULWLYXHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.49, ALogP 4.56, HBA 6, HBD 3, PSA 101.16, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc2cc(Br)ccc2c1)c1ccccc1C(=O)O
InChIKey: BZTPIBLYAWWYLK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 384.23, ALogP 4.58, HBA 2, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): COC(=O)C(=O)Nc1c(C(N)=O)sc2[nH]nc(C)c12
InChIKey: LKKGYKDFEPORRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 282.28, ALogP 0.14, HBA 6, HBD 3, PSA 127.17, QED 0.53
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)COc3ccccc3)c12
InChIKey: CAVFEAKOYPWCSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 3, PSA 110.1, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIKey: OUUWSKRYOAESIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against VEGFR2 kinase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 579.87, ALogP 6.48, HBA 7, HBD 2, PSA 134.13, QED 0.06
Compound (SMILES): CCCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: RTMMJYXHEDFVIR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 645.03, ALogP 6.89, HBA 4, HBD 3, PSA 93.78, QED 0.21
Compound (SMILES): Cc1n[nH]c2sc(C(N)=O)c(NC(=O)c3cccs3)c12
InChIKey: CFCOQYROFLFNOU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against KDR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.37, ALogP 2.35, HBA 5, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: CUGCFSZVULKSPS-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 337.4, ALogP 2.88, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2F)cc1
InChIKey: CRCSGXFNUUOISG-LPHOPBHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 337.4, ALogP 2.88, HBA 3, HBD 1, PSA 70.12, QED 0.93