lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: RMXYGIHJODGJHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.97, ALogP 2.29, HBA 5, HBD 3, PSA 139.19, QED 0.51
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZRYHQJAOERFYMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.42, ALogP 2.4, HBA 5, HBD 3, PSA 139.19, QED 0.46
Compound (SMILES): NC[C@@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-CQSZACIVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](Cc1ccccc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: FLJNUPIJNHQZPV-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 455.38, ALogP 4.35, HBA 4, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): NC[C@H](CC1CCCCC1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: GHUNSPMEIRXTBW-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.43, ALogP 5.08, HBA 4, HBD 3, PSA 83.8, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)cc1OC1CCCC1
InChIKey: CMDAQLXZGWQKFG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Inhibition of SUMO E1 (unknown origin)-mediated RanGAP1 sumoylation by immunoblotting analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 505.96, ALogP 6.44, HBA 7, HBD 2, PSA 107.49, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br
InChIKey: NSVROUWNRXWZBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 460.17, ALogP 3.72, HBA 4, HBD 1, PSA 54.71, QED 0.65
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCc2cn(CCOCOc3ccc(-c4c5nc(c(-c6ccc(OCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6ccc([nH]6)c(-c6ccc(OCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6nc(c(-c7ccc(OCOCCn8cc(CNC(=O)O[C@@H]([C@@H]9OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]9NC(C)=O)[C@H](O)CO)nn8)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: NDPWQPZSZHTIMR-YXRBJKIDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2728.67
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCc2cn(CCOCCOCCOCCNC(=O)COc3ccc(-c4c5nc(c(-c6ccc(OCC(=O)NCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6ccc([nH]6)c(-c6ccc(OCC(=O)NCCOCCOCCOCCn7cc(CNC(=O)O[C@@H]([C@@H]8OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]8NC(C)=O)[C@H](O)CO)nn7)cc6)c6nc(c(-c7ccc(OCC(=O)NCCOCCOCCOCCn8cc(CNC(=O)O[C@@H]([C@@H]9OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]9NC(C)=O)[C@H](O)CO)nn8)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)nn2)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: GUBIJZJUZAFBTF-OLSWPKGHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/WSN/1933 H1N1 neuraminidase using NA-STAR substrate after 15 mins incubation at room temperature by fluorescent assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 3365.41
Compound (SMILES): O=c1[nH]cnc2c1NCN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JTAKDJLNMDBJEP-KQYNXXCUSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 350.22, ALogP -2.48, HBA 9, HBD 6, PSA 177.47, QED 0.32
Compound (SMILES): CCN(CC)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
InChIKey: BCOAGUVOBMNDRW-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 296.39, ALogP 3.2, HBA 3, HBD 2, PSA 69.64, QED 0.9
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@@H]2C1
InChIKey: PXEWPYFQFZXVIQ-IEBWSBKVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): O=C(NCCc1ccc(OCCN2CCC(F)C2)c(Br)c1)c1cc(Br)cs1
InChIKey: TZCRPXWTKVQQCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]SMT from human histamine H3 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.26, ALogP 4.67, HBA 4, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(C)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: ASOKHEVFZLQTPE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.44, ALogP 3.67, HBA 6, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1nc2ccccc2s1
InChIKey: VYOKOGRCLPRBRJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.56, ALogP 3.18, HBA 8, HBD 3, PSA 145.99, QED 0.34
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2CCOCP(=O)(O)O
InChIKey: WWAFBNZVNGXNRH-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 291.2, ALogP -1.31, HBA 7, HBD 5, PSA 153.8, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(Oc1cccc2ccccc12)C1CC1
InChIKey: GCKVPTPQJRLQIO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 351.83, ALogP 5.29, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3ccccc3Cl)cc2c1=O
InChIKey: NEVFQPCVHAVFMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 313.74, ALogP 3.47, HBA 2, HBD 2, PSA 70.16, QED 0.78
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: HXJDAZQCLMWSPZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.25, ALogP 5.26, HBA 5, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cc3c(Cl)cccc3Cl)cc2c1=O
InChIKey: KGERHHFTPBDJEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.18, ALogP 4.12, HBA 2, HBD 2, PSA 70.16, QED 0.75
Compound (SMILES): CSc1nc(C)nc(N)n1
InChIKey: CQORBMDQIUWHGC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 350000 nM (pChEMBL 3.4600000381469727)
Descriptors: MW 156.21, ALogP 0.48, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CC(Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)cc2)nn1
InChIKey: RPRAZTLTCSQRDX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 341.37, ALogP 3.83, HBA 6, HBD 0, PSA 76.62, QED 0.56
Compound (SMILES): CC(Oc1cc[n+]([O-])c2ccccc12)c1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: NQRHXZAMLYPCPZ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 401.25, ALogP 4.5, HBA 5, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): O=C(O)c1cn(CCO)c2cc(Cl)c(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: VACAAOPFMOFFDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.68, ALogP 4.24, HBA 4, HBD 2, PSA 79.53, QED 0.64
Compound (SMILES): CCNC(=O)c1cc2c(-c3ccc(Cl)cc3Cl)nc(N)nc2s1
InChIKey: YPEOXUOUTBMBCX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.26, ALogP 4, HBA 5, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc(N)nc3sc(C(=O)NCC(F)(F)F)cc23)c(Cl)cc1Cl
InChIKey: QYZCJVOCSJBEHM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of N-terminal human Hsp90-alpha ATP binding domain (2 to 236 residues) overexpressed in HEK293T cell lysate by fluorescence polarization assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 536.41, ALogP 5.26, HBA 7, HBD 2, PSA 93.37, QED 0.39
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: WJUNQSYQHHIVFX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.42, ALogP 4.47, HBA 7, HBD 2, PSA 93.37, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(ONC4CCCCC4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: AQCNMQMDQJMNIL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 480.42, ALogP 5.21, HBA 7, HBD 3, PSA 102.16, QED 0.42
Compound (SMILES): CC(=O)NCCC(=O)NCCCN(C)CCCNC(=S)NCCSCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: XGIUJUFWLVQALN-ZWCOQVFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 752.03, ALogP 2.46, HBA 9, HBD 6, PSA 160.1, QED 0.1
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2nccn2C)cn1C
InChIKey: VUVWYRQWUGJCGK-WRWHEUJCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 650.75, ALogP 2.2, HBA 9, HBD 5, PSA 167.58, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(I)cc1
InChIKey: VHCQZBRRBHNANR-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 519.51, ALogP 8.05, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: MRYXWLVKWYVRPC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.44, ALogP 2.39, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(I)c1
InChIKey: BAYNNRHMOQPXKX-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH-mediated hydrolysis of [3H]AEA
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 495.49, ALogP 7.72, HBA 1, HBD 1, PSA 29.1, QED 0.14
Compound (SMILES): N=C(NCCCCN)Nc1ccc(F)cc1
InChIKey: LEVHVNVUJZXDSH-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.28, ALogP 1.5, HBA 2, HBD 4, PSA 73.93, QED 0.35
Compound (SMILES): N=C(NCCCCCN)NCC1CC1
InChIKey: OBWPRIMTTIWPKM-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 198.31, ALogP 0.64, HBA 2, HBD 4, PSA 73.93, QED 0.28
Compound (SMILES): CC(C)=CCNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChIKey: KBLXBLQFVSSCNM-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.69, ALogP 3.82, HBA 3, HBD 7, PSA 121.84, QED 0.07
Compound (SMILES): O=C(c1ccncc1)c1ccc(F)cc1
InChIKey: WTRWBYGUMQEFFI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 3673000 nM (pChEMBL 2.440000057220459)
Descriptors: MW 201.2, ALogP 2.45, HBA 2, HBD 0, PSA 29.96, QED 0.7
Compound (SMILES): CCC1(CC)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)NS(C)(=O)=O)n2C1
InChIKey: CVXUNMJWDZEXJI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 485.05, ALogP 5.46, HBA 4, HBD 1, PSA 68.17, QED 0.48
Compound (SMILES): CC(C)=CCNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)NCC=C(C)C
InChIKey: RLGQMSMDYKBVHI-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 491.81, ALogP 5.42, HBA 3, HBD 7, PSA 107.85, QED 0.05
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: HVWVEBJNUHGACI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 376.24, ALogP 4.62, HBA 3, HBD 1, PSA 59.3, QED 0.72
Compound (SMILES): O=C(O)CCn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: YUKIZQHXWJBIDQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 420.25, ALogP 4.07, HBA 4, HBD 2, PSA 96.6, QED 0.63
Compound (SMILES): NC(=O)c1ccc2cccc(N(C(=O)C(=O)O)c3ccccc3C(=O)O)c2c1
InChIKey: POGQTAFCOTWLIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.34, ALogP 2.39, HBA 4, HBD 3, PSA 138, QED 0.6
Compound (SMILES): COC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(-c2ccccc2)cc(O)c1C(=O)OC
InChIKey: IAKJTICRYFGEDI-MUUNZHRXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 727.72, ALogP 4.54, HBA 10, HBD 5, PSA 218.1, QED 0.06
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
InChIKey: URRKGBLRIVECAH-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 288 residues) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate monitered every 30 secs for 15 mins by micro plate reader method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 719.75, ALogP 5.55, HBA 7, HBD 5, PSA 199.64, QED 0.07
Compound (SMILES): COc1ccc(NC(=O)c2nnc(-c3ccccc3N)o2)c(OC)c1
InChIKey: KXUMBBCRJLYEGA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.34, ALogP 2.59, HBA 7, HBD 2, PSA 112.5, QED 0.69
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1343.39
Compound (SMILES): COc1cc2c(cc1O)CCc1cc(O)cc(OC)c1-2
InChIKey: BHEGXSNCDUBUFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 272.3, ALogP 2.88, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
InChIKey: KIBQAHRNVOBWRT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.51, ALogP 1.57, HBA 8, HBD 2, PSA 105.2, QED 0.66
Compound (SMILES): CCCCCC(=O)/C=C(O)/C=C/c1ccc(O)c(OC)c1
InChIKey: FZWNRFAUDBWSKY-QNQPVOBRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 290.36, ALogP 4.01, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)C(C)(C)C4)cc2)CC1
InChIKey: YJAHDBYTVJLWQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.56, ALogP 2.31, HBA 8, HBD 2, PSA 105.2, QED 0.63
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(OC4CCN(C)CC4)c3)nc1-2
InChIKey: KEVSDOAMFUXCEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.6, ALogP 3.29, HBA 8, HBD 2, PSA 97.2, QED 0.58
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccc(Oc3ccccc3)cc2)o1
InChIKey: VGPNYWIXGVIMJX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.41, ALogP 4.04, HBA 6, HBD 2, PSA 103.27, QED 0.48
Compound (SMILES): COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O[C@@H]4O[C@@H]([C@H](O)CO)CO[C@H]4OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIKey: GVKXFVCXBFGBCD-QKDMMWSPSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of NF-kappaB p65 isolated from nuclear extract of human HeLa cells assessed as blockade of binding to biotinylated consesus sequence by chemiluminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 654.67, ALogP 1.57, HBA 13, HBD 4, PSA 171.83, QED 0.23
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N(C)C)cc3)nc1-2
InChIKey: OGRGRBGYCZWQRA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.51, ALogP 2.88, HBA 7, HBD 2, PSA 87.97, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H]([C@]3(O)[C@H](OC)O[C@H](OC)[C@H]3O)C[C@]21C
InChIKey: QEBAQEQKIKWXTO-QYGCUGILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.55, ALogP 0.1, HBA 12, HBD 2, PSA 164.12, QED 0.37
Compound (SMILES): CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIKey: DYKJZIGXLIOJIF-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 472.55, ALogP 3.68, HBA 8, HBD 3, PSA 139.95, QED 0.45
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2cccc(N3CCOCC3)c2)o1
InChIKey: UTZNVGFSDKSDKY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 379.42, ALogP 2.09, HBA 7, HBD 2, PSA 106.51, QED 0.65
Compound (SMILES): CCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: XIZZHFSPMWESTN-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 472.55, ALogP 3.59, HBA 8, HBD 2, PSA 128.95, QED 0.5
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1
InChIKey: TUWLDANWZMGBIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.39, ALogP 2.41, HBA 7, HBD 2, PSA 106.51, QED 0.68
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: VDOCQQKGPJENHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 528.62, ALogP 3.74, HBA 10, HBD 1, PSA 110.53, QED 0.4
Compound (SMILES): CCCCCCNC(=O)CCCC/C=C\CCCCCCC(=O)O
InChIKey: RDDSCWVCGRBWBZ-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 339.52, ALogP 5.22, HBA 2, HBD 2, PSA 66.4, QED 0.28
Compound (SMILES): CCCCCNC(=O)N(C)CCCC/C=C\CCCCCCC(=O)O
InChIKey: IQFHLFLTBSGBTI-VURMDHGXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 354.54, ALogP 4.97, HBA 2, HBD 2, PSA 69.64, QED 0.3
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: HRGYHCLHXQJDHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 494.56, ALogP 2.48, HBA 9, HBD 2, PSA 126.74, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)NCCF)cc4)nc32)CC1
InChIKey: DDTZRQUKUGXHGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 526.57, ALogP 2.82, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): CCCCCN(C)C(=O)N(C)CCCCCCCC#CCCCC(=O)O
InChIKey: KJYOGJQBKXAOHB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 11064 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.55, ALogP 4.76, HBA 2, HBD 1, PSA 60.85, QED 0.36
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: LWXZJXVFHWPDBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 557.62, ALogP 3.77, HBA 10, HBD 2, PSA 139.63, QED 0.38
Compound (SMILES): CCC(NC(=O)COC(=O)c1cccnc1N)c1ccc(Br)cc1
InChIKey: IAABGBLPLJQQNE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 392.25, ALogP 2.85, HBA 5, HBD 2, PSA 94.31, QED 0.74
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C)c4)c3)ccnc12
InChIKey: XFQHIUKTIWAPNS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.13, HBA 6, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): CN1CC[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: GNEGVTFJIGGNMX-NENBDWHOSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.45, ALogP -0.53, HBA 10, HBD 3, PSA 122.55, QED 0.65
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1-c1nc2ccccc2s1
InChIKey: QWWWQGYXXHPFLG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 431.52, ALogP 5.04, HBA 7, HBD 1, PSA 102.2, QED 0.35
Compound (SMILES): Cc1c(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cnn1-c1ccccc1
InChIKey: XOSFDYYOPPUBNR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.59, ALogP 5.32, HBA 7, HBD 1, PSA 76.88, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCC(C)(C)C3)c2)nc1
InChIKey: AADISMNEXUCPMN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as effect on BzATP-induced Yo-Pro uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.92, ALogP 4.77, HBA 3, HBD 2, PSA 62.22, QED 0.79
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1-c1nc2ccccc2s1
InChIKey: RQYYRYZORLVVCC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 489.86, ALogP 7.09, HBA 5, HBD 1, PSA 59.06, QED 0.31
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2ncsc2c1
InChIKey: RUEAKCKITMXPFZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.57, ALogP 5.44, HBA 7, HBD 1, PSA 71.95, QED 0.41
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIKey: BUSOGXNYRDOKLZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 430.53, ALogP 4.6, HBA 7, HBD 1, PSA 77.52, QED 0.51
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: QAVAAPUGVSFKKD-SYDIUPFYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 502.6, ALogP 1.03, HBA 11, HBD 5, PSA 168.64, QED 0.22
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: XYVFEOCPVYQHOJ-SQGKICNMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.87, ALogP -0.77, HBA 11, HBD 5, PSA 168.64, QED 0.38
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
InChIKey: CCGNITMZESBAEB-WFMPWKQPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 386.87, ALogP -0.22, HBA 10, HBD 4, PSA 131.34, QED 0.53
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1-c1nc2ccccc2s1
InChIKey: TZMDFPKPVGWKJP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.63, ALogP 6.43, HBA 5, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1-c1nc2ccccc2s1
InChIKey: LKNCLGGDHIVKID-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.41, ALogP 6.44, HBA 5, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)s1)c1ccc(Cl)cc1
InChIKey: XRJRLXBOSWPUOZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 546.12, ALogP 6.47, HBA 7, HBD 2, PSA 88.16, QED 0.25
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccncc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VQOWPWAOTNFGDX-XTMLTMLVSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 475.53, ALogP -0.01, HBA 12, HBD 5, PSA 181.53, QED 0.25
Compound (SMILES): COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]2O)cc(OC)c1
InChIKey: DXYJRMVVNIFQRU-SYDIUPFYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 534.6, ALogP 0.61, HBA 13, HBD 5, PSA 187.1, QED 0.2
Compound (SMILES): C[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O
InChIKey: VAGQFUYFCXXJAL-ZBNOLQPOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 441.96, ALogP 4.25, HBA 4, HBD 2, PSA 94.19, QED 0.73
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cc(-c2ccco2)n1
InChIKey: REBBIMYHUBYOBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 294.31, ALogP 2.25, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(I)c1
InChIKey: LBHIXQAIKPAODI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.17, ALogP 2.86, HBA 3, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c3)ccnc12
InChIKey: UPGIBCIKARSXHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.87, ALogP 5.89, HBA 6, HBD 2, PSA 97.62, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3ccnn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: BMVFRDWYIBSEOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.35, ALogP 4.67, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1
InChIKey: ZVWNHOGZGKJOCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccon4)cc3)nc2n(CCCOC)c1=O
InChIKey: UPCXLOINHZXHJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 468.47, ALogP 1.62, HBA 10, HBD 2, PSA 146.27, QED 0.33
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1-c1nc2ccccc2s1
InChIKey: RFFORRCYROKEAJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 462.62, ALogP 6.8, HBA 5, HBD 1, PSA 59.06, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCCc3nc4ccccc4s3)cc2)cc1
InChIKey: TWLSXOPOIFTPJL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.55, ALogP 4.49, HBA 5, HBD 1, PSA 68.29, QED 0.47
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)c3ccccc3)c(C(=O)O)c1O)CC2
InChIKey: WXGKFBHUSQAXNU-PONZDJLKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 608.56, ALogP 3.83, HBA 10, HBD 6, PSA 203.05, QED 0.13
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(C3NCc4ccccc4N3)c(C(=O)O)c1O)CC2
InChIKey: HTKPAFCPAQYNGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 594.58, ALogP 4.28, HBA 10, HBD 7, PSA 185.65, QED 0.16
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SKMHOITNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-IBNWPHRKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-AZFUNLEDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1271.54
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(C(F)(F)F)c1
InChIKey: LJFKFVUCVXTYQO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.49, ALogP 5.84, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: NDGMAIFSWLRHFJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 477.01, ALogP 7.08, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccs2)cc1Cl
InChIKey: PLLAWDNBRCNJGX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.79, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1
InChIKey: PFMOIGMKWRNQLO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 386.52, ALogP 5.13, HBA 5, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)ccc1F
InChIKey: JQWVZQOJITVOGG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.51, ALogP 5.27, HBA 5, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): O=C(Nc1nccs1)c1nc(Sc2nnc[nH]2)ccc1Sc1ccc(F)cc1
InChIKey: ZUVMGEFQHYGEIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 430.52, ALogP 4.35, HBA 8, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccccc1F
InChIKey: MGDHOSANYPJITK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 287.25, ALogP 2.03, HBA 4, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): Fc1cccc(OC(c2cccnc2)C2CCNCC2)c1F
InChIKey: XLDPRVVEMAUFLK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.34, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: OCLWHCVAYCNVIM-UNMCSNQZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 540.62, ALogP 0.53, HBA 7, HBD 7, PSA 205.74, QED 0.12
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cc(F)ccc1F
InChIKey: KUAURVQVGCLXAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 305.24, ALogP 2.17, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccccc1N
InChIKey: LWMCQWCITXHNTR-NSGJQZOKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 613.76, ALogP 3.42, HBA 7, HBD 6, PSA 185.67, QED 0.12
Compound (SMILES): Clc1ccc(OC(c2ccccn2)C2CCNCC2)c(Cl)c1
InChIKey: FWQBSLOVNYWJFZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCS(=O)(=O)CC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: WNMRJFLYOXPWEZ-MXBUBSDBSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Binding affinity to GST-tagged recombinant Grb2 SH2 domain by Biacore assay
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 791.8, ALogP -3.53, HBA 12, HBD 9, PSA 332.58, QED 0.12
Compound (SMILES): CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C=O)[C@@H](C)O
InChIKey: OFCFNKFSXPWECE-HXTHRYQPSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type I signal peptidase lepB
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 610.75, ALogP -0.45, HBA 8, HBD 6, PSA 217.1, QED 0.08