lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2ncn(CCO)c12
InChIKey: XOMKQMGJBJAMCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCO
InChIKey: HPCQLQBYCLLETI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.08, ALogP 0.16, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2CCCO
InChIKey: BLZBVHFRNUTFCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2ncn(CCCO)c12
InChIKey: NNEBGUABQWKLQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCCO
InChIKey: MUZYIFHIQGFDMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.8
Compound (SMILES): CC(O)Cn1cnc2c(N)ncnc21
InChIKey: MJZYTEBKXLVLMY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1cnc2ncnc(N)c21
InChIKey: GJQYTEXMDZPNSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 193.21, ALogP -0.21, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): CC(O)Cn1c(Br)nc2c(N)ncnc21
InChIKey: MMKXSEBGGSBLDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 272.11, ALogP 0.55, HBA 6, HBD 2, PSA 89.85, QED 0.78
Compound (SMILES): CCN(C[C@H](NC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1)C(=O)O)c1ccccc1
InChIKey: LVWRHOMYGXCWHT-NRFANRHFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.48, ALogP 3.33, HBA 5, HBD 3, PSA 111.21, QED 0.4
Compound (SMILES): C#C/N=C(\NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: OOWBBBCCFXVRPD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.88, ALogP 4.32, HBA 3, HBD 2, PSA 58.54, QED 0.3
Compound (SMILES): Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1
InChIKey: WPVMVODGPNYYEV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 275.31, ALogP 3.33, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n2ncnc2n1
InChIKey: OXYDLVAOXASTMW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH assessed as reduction of 2,6-dichloroindophenol by stopped flow spectroscopy
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 325.38, ALogP 4.48, HBA 5, HBD 1, PSA 55.11, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccccc2F)n2ncnc2n1
InChIKey: OQEKLEKKUBIMTA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.25, ALogP 2.32, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccccc2Cl)n2ncnc2n1
InChIKey: GASVOQLJHHPOJU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccccc2C)n2ncnc2n1
InChIKey: IBFDNTZQRMCCCF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 250000 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 239.28, ALogP 2.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): N[C@@H](CNC(=O)[C@H](CS)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cc1ccccc1
InChIKey: KYTVYAHITKWPQZ-QYZOEREBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.56, ALogP 0.97, HBA 5, HBD 6, PSA 133.55, QED 0.29
Compound (SMILES): N[C@@H](CNC(=O)[C@H](CS)NC(=O)N[C@H](CS)C(=O)O)Cc1ccccc1
InChIKey: NXQLRNYRISPEJE-FRRDWIJNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 400.53, ALogP -0.35, HBA 6, HBD 7, PSA 133.55, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: OVFCDZQJPCPHSH-PMPSAXMXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 410.54, ALogP 0.77, HBA 5, HBD 6, PSA 133.55, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: VBKKXTBNAIMPDT-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 428.58, ALogP 0.48, HBA 6, HBD 6, PSA 133.55, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: PWWAJFDRORIJNJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 396.41, ALogP 2.61, HBA 7, HBD 1, PSA 94.18, QED 0.5
Compound (SMILES): COc1ccc(-n2nc3c(NC(C)=O)nc4ncccc4n3c2=O)cc1
InChIKey: IJOCBOFPEVYKDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 350.34, ALogP 1.4, HBA 8, HBD 1, PSA 103.41, QED 0.6
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIKey: ZUQSIVIEDRMHRP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 412.41, ALogP 2.69, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc2ncccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: MRYPGIZXEPTDIX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 486.49, ALogP 3.92, HBA 8, HBD 0, PSA 102.46, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: DOTPRVGBFHKZSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.59, ALogP 6.04, HBA 7, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: MMIKNEYLJPHVLH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.62, ALogP 6.34, HBA 7, HBD 4, PSA 122.03, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1
InChIKey: COKPSJDRWXOYAG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 507.58, ALogP 5.43, HBA 8, HBD 4, PSA 134.92, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: LSLRLUDNDMWLQP-DHDCSXOGSA-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 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 345.74, ALogP 3.3, HBA 4, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PWHXQHXPOVQAEY-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.63, ALogP 2.44, HBA 6, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)Nc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QCRAMTOFBDZBRZ-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.62, ALogP 2.9, HBA 6, HBD 5, PSA 155.31, QED 0.26
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: VXMGYZIPWGFENK-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 534.64, ALogP 2.72, HBA 6, HBD 5, PSA 155.31, QED 0.23
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MKCHJUTTYARUOA-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 537.69, ALogP 2.2, HBA 7, HBD 4, PSA 160.35, QED 0.24
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NS(=O)(=O)CC(F)(F)F)cc12)C(=O)O
InChIKey: RBTRVKIWYJFOJW-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 508.5, ALogP 3.28, HBA 6, HBD 3, PSA 142.78, QED 0.42
Compound (SMILES): COC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: ZDYXONOHFKVMSQ-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): CCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: KKGJFHSYGOMRAH-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): CC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: FIKHJLBGJKASJJ-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 3, PSA 134.94, QED 0.5
Compound (SMILES): Nc1ncnc2ncn(CC(O)CO)c12
InChIKey: XYJGQIGHFQBRNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CC(O)CO
InChIKey: XXTHNUCUAMMCPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.11, ALogP -0.48, HBA 7, HBD 3, PSA 110.08, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2CCc1ccccc1
InChIKey: MALQBKDZBRRFOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 1.65, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): Nc1ncnc2c1nc(Br)n2CCc1ccccc1
InChIKey: LQIMXMMBTNEKMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 318.18, ALogP 2.41, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O
InChIKey: WNBVGSNESTZACV-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.42, ALogP 1.2, HBA 7, HBD 7, PSA 159.35, QED 0.24
Compound (SMILES): COc1ccc2sc(Sc3ncc([N+](=O)[O-])s3)nc2c1
InChIKey: KRITXSPWHPOPCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.4, ALogP 3.82, HBA 8, HBD 0, PSA 78.15, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccccc2C(F)(F)F)n2ncnc2n1
InChIKey: UNMOHMXAGZLIOR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccccc2C#N)n2ncnc2n1
InChIKey: RKLQNANJXLCOGW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 2.05, HBA 6, HBD 1, PSA 78.9, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(F)c2)n2ncnc2n1
InChIKey: GTSBAPJTXCZABL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 243.25, ALogP 2.32, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1
InChIKey: JAHTUKQLGZAZIX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cccc(Nc2cc(C)nc3ncnn23)c1
InChIKey: AFXOHYVPQNSFJE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 239.28, ALogP 2.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cc(Nc2cccc(C(F)(F)F)c2)n2ncnc2n1
InChIKey: BJOICLLDCYRFSM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.25, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2ncnc2n1
InChIKey: OLVVNGWNXBLVMA-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 243.25, ALogP 2.32, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIKey: IPCVEOIOJGVJOY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.93, ALogP 4.38, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1ccccc1Sc1ccccc1
InChIKey: ZZUOERDVYIHZSM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1
InChIKey: MOQRRTTUQUZKAU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.52, ALogP 5.14, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: FSKNGWLAOITBFM-PMPSAXMXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 425.56, ALogP -0.15, HBA 6, HBD 7, PSA 159.57, QED 0.17
Compound (SMILES): NCCC[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: NKUPSOXHMDHFEL-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 411.53, ALogP -0.54, HBA 6, HBD 7, PSA 159.57, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: BMVYIGADXJJKEG-UKMLZYKCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 410.54, ALogP 0.77, HBA 5, HBD 6, PSA 133.55, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H](N)Cc1ccccc1)C(=O)O
InChIKey: OIWXQADGSMPYNK-ILXRZTDVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney microsomal APN
Measurement: IC50 = 58800 nM (pChEMBL 4.230000019073486)
Descriptors: MW 396.51, ALogP 0.38, HBA 5, HBD 6, PSA 133.55, QED 0.32
Compound (SMILES): COc1ccc(-n2nc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)nc4ncccc4n3c2=O)cc1
InChIKey: BRKDNDQASKSJSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7.75 nM (pChEMBL 8.109999656677246)
Descriptors: MW 516.52, ALogP 3.92, HBA 9, HBD 0, PSA 111.69, QED 0.32
Compound (SMILES): O=c1[nH]c2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: WOXCFKPEYUJDGB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.27, ALogP 1.23, HBA 7, HBD 1, PSA 115.3, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)nc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: NSNLRAKUIBYWMK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.61, ALogP 5.74, HBA 8, HBD 4, PSA 134.92, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1
InChIKey: AAAHTCZONLHYSA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 512.62, ALogP 6.1, HBA 8, HBD 4, PSA 122.03, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)s2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: HYGZPVUYBNKBRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 526.65, ALogP 6.41, HBA 8, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1
InChIKey: CJXZQDNBKDLDLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 431.48, ALogP 4.32, HBA 7, HBD 4, PSA 116.24, QED 0.27
Compound (SMILES): CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: AVCPRTNVVRPELB-YRUZYCQGSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.32, ALogP 1.95, HBA 6, HBD 1, PSA 89.9, QED 0.83
Compound (SMILES): CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(OC)cccc1C2=O
InChIKey: PICJQLJNOPUUBL-CLUVUEOHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.35, ALogP 2.25, HBA 6, HBD 0, PSA 78.9, QED 0.78
Compound (SMILES): CCC[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: XWXZEYLPRXYHQC-TVQRCGJNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 330.34, ALogP 2.5, HBA 5, HBD 2, PSA 100.9, QED 0.88
Compound (SMILES): O=C1C[C@H]2OCC3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: PQYMSDMYIOKZDF-BMIGLBTASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 270.24, ALogP 1.08, HBA 5, HBD 0, PSA 69.67, QED 0.66
Compound (SMILES): O=C1C[C@H]2O[C@H](c3cccs3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: DIJUJQGZFMHBOT-RIPJAXHCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 352.37, ALogP 2.88, HBA 6, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCNS(N)(=O)=O)C(=O)Nc3nc(-c4ccccc4)cs3)c2c1
InChIKey: UMWRGESNBMPCQC-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 584.72, ALogP 3.24, HBA 7, HBD 5, PSA 168.3, QED 0.15
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIKey: CLBVTZPSHAVOGL-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 474.61, ALogP 3.74, HBA 6, HBD 3, PSA 123.41, QED 0.37
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1csc(-c2ccccc2)n1
InChIKey: KYMADELXCHTVCR-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.61, ALogP 3.74, HBA 6, HBD 3, PSA 123.41, QED 0.37
Compound (SMILES): COc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIKey: GTGNAUXPRWWJOU-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.63, ALogP 3.75, HBA 7, HBD 3, PSA 132.64, QED 0.32
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2oc3cc(NC(=O)Oc4ccccc4)ccc3c2c1)C(=O)O
InChIKey: YSRLIHTZJHEXLM-JOCHJYFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 482.51, ALogP 4.58, HBA 6, HBD 3, PSA 134.94, QED 0.35
Compound (SMILES): COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3c2cc1Br
InChIKey: HFUOQSPXLWRCGA-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 499.34, ALogP 3.91, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): COC(=O)Nc1cc2oc3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3c2cc1Br
InChIKey: HFUOQSPXLWRCGA-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 499.34, ALogP 3.91, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: MKAIHDAGQJQAHA-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Mus musculus
UniProt: P34960
Assay: Inhibition of mouse recombinant MMP12
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.44, ALogP 3.15, HBA 6, HBD 3, PSA 134.94, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nc3ccccc3o2)c([N+](=O)[O-])c1
InChIKey: FHSFUCNKKOYZKD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.28, ALogP 3.8, HBA 7, HBD 0, PSA 112.31, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)n2ncnc2n1
InChIKey: AEPOWULWMUVCMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.7, ALogP 2.83, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc(Br)cc2)n2ncnc2n1
InChIKey: VSCXKFCALANVFG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.15, ALogP 2.94, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: DSIFRBWQRQZHCP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.28, ALogP 2.48, HBA 5, HBD 1, PSA 55.11, QED 0.75
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1
InChIKey: LRHHXKBKRNNFRV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): COc1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIKey: DLVXCEBZMMWMQK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.28, ALogP 2.18, HBA 6, HBD 1, PSA 64.34, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(OC(F)(F)F)cc2)n2ncnc2n1
InChIKey: OFXYINZFIUTUGW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.25, ALogP 3.07, HBA 6, HBD 1, PSA 64.34, QED 0.81
Compound (SMILES): Cc1cc(Nc2ccc(OC(F)F)cc2)n2ncnc2n1
InChIKey: VPBMXCQRVKYXSF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.26, ALogP 2.78, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CC1CCCCC12NC(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)C2=O
InChIKey: HAWMHBRUYTWVQD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 423.54, ALogP 4.28, HBA 4, HBD 2, PSA 78.51, QED 0.7
Compound (SMILES): CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1
InChIKey: RPDBVGNMQOCIMG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.54, ALogP 4.14, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): C[N+]1(C)CCCC2c3ccccc3Sc3ccc(Cl)cc3C21
InChIKey: VGLYOFIVLPBODU-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi Trypanothione reductase
Measurement: IC50 = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 330.9, ALogP 5.5, HBA 1, HBD 0, PSA 0, QED 0.57
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCCC3)nc3c([N+](=O)[O-])cccc3n12
InChIKey: OJXFDLBSXFJMCE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.43, ALogP 3.69, HBA 8, HBD 1, PSA 107.36, QED 0.41
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NC3CCCC3)nc3c([N+](=O)[O-])cccc3n12
InChIKey: HRUIXQKETDXKRQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 390.4, ALogP 3.3, HBA 8, HBD 1, PSA 107.36, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(=O)NO)cc2)cc1Nc1ncc(-c2cccnc2)s1
InChIKey: PPWZJWBTTSZJNT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.5, ALogP 4.63, HBA 7, HBD 4, PSA 116.24, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO
InChIKey: DVPOFWNODQBJNT-DHZHZOJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 457.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1)NO
InChIKey: IKGFSNOPTDDJGY-VQHVLOKHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.54, ALogP 4.78, HBA 8, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=C1C[C@H]2O[C@H](COCc3ccccc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: AOWGZOCUPHAWLJ-QZMQVMSPSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.39, ALogP 2.66, HBA 6, HBD 0, PSA 78.9, QED 0.75
Compound (SMILES): O=C1C[C@H]2O[C@@H](c3ccc(O)cc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: GPKTXVNBWXOGHI-OREJSRFESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.34, ALogP 2.52, HBA 6, HBD 1, PSA 89.9, QED 0.78
Compound (SMILES): O=C1C[C@H]2O[C@H](c3ccsc3)C3=C(C(=O)c4ccccc4C3=O)[C@H]2O1
InChIKey: RKONLXIJXZSIBR-DPMMWBKBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.37, ALogP 2.88, HBA 6, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O
InChIKey: CLQWEHDPSOGFQR-FJHWUWLYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.27, ALogP 1.47, HBA 5, HBD 0, PSA 69.67, QED 0.67
Compound (SMILES): CN(C)CCOc1ccc(-c2nc([C@H](CCCCNS(N)(=O)=O)NC(=O)OCc3ccccc3)cs2)cc1
InChIKey: WSHXYMCKBJYERL-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 561.73, ALogP 3.68, HBA 8, HBD 3, PSA 135.88, QED 0.24
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: XPKVJBKTCMZMQX-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 459.53, ALogP 2.67, HBA 7, HBD 3, PSA 149.44, QED 0.37
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc(-c2ccc(F)cc2)no1
InChIKey: ZZKYLPQNVRGUTG-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.52, ALogP 2.81, HBA 7, HBD 3, PSA 149.44, QED 0.36
Compound (SMILES): NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: DZSSEYYBKOEZBO-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in baculovirus
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 431.52, ALogP 2.49, HBA 5, HBD 4, PSA 139.2, QED 0.37
Compound (SMILES): CCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: HANNJPXOWYFOHG-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.47, ALogP 3.54, HBA 6, HBD 3, PSA 134.94, QED 0.52
Compound (SMILES): CCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: WDMMHRSZAREYDM-IBGZPJMESA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 448.5, ALogP 3.93, HBA 6, HBD 3, PSA 134.94, QED 0.47
Compound (SMILES): CC(C)COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: VYAMAYOVUONCDB-FQEVSTJZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 462.52, ALogP 4.18, HBA 6, HBD 3, PSA 134.94, QED 0.46
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)OCCF)cc12)C(=O)O
InChIKey: YTIQSKPYJKROHS-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 expressed in Escherichia coli
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 452.46, ALogP 3.49, HBA 6, HBD 3, PSA 134.94, QED 0.48
Compound (SMILES): NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O
InChIKey: QTARRKFUMCSVOF-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 403.44, ALogP 1.17, HBA 7, HBD 7, PSA 165.14, QED 0.24
Compound (SMILES): c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIKey: AFZSMODLJJCVPP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.5, ALogP 5.71, HBA 6, HBD 0, PSA 25.78, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2nc3ccccc3s2)s1
InChIKey: UHBFMJAKLZGVDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.37, ALogP 3.81, HBA 7, HBD 0, PSA 68.92, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: VNECKQOAIYIWKC-QMBHAVLVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 0.383 nM (pChEMBL 9.420000076293945)
Descriptors: MW 831.03, ALogP -0.84, HBA 10, HBD 13, PSA 330.07, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HLSORHLOWZGVQE-CSJNAZMVSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 843, ALogP 0.25, HBA 10, HBD 12, PSA 366.8, QED 0.02
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@](C)(N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FYTRFSIZPLTNQE-UENKEETCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 831.03, ALogP -0.71, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: BVQWEDRTMLKCQT-NFQCZGGMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 801.99, ALogP -0.04, HBA 9, HBD 12, PSA 318.04, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: CAKYHKUSXYIHGR-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 803.02, ALogP 0.15, HBA 10, HBD 11, PSA 308.18, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: FBNAXOAHMCSGDO-AEYHRTIPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 845.06, ALogP 0.33, HBA 10, HBD 11, PSA 311.26, QED 0.04
Compound (SMILES): CN[C@@H](CCCCN)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: UXEUYPRXIGVTPE-CPCHQZNXSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 817.05, ALogP 0.41, HBA 10, HBD 11, PSA 294.19, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCCN)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: ILZIUWFCRPDRRN-CCWZFZQHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 829.02, ALogP 1.5, HBA 10, HBD 10, PSA 330.92, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@](C)(N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: JIPYFXRTYYKYQC-IFSYWJDZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 817.05, ALogP 0.54, HBA 10, HBD 11, PSA 308.18, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCCN)C(C)(C)C)C(=O)O
InChIKey: QHDBAMWKJVJQNM-WRPDIKACSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 788, ALogP 1.21, HBA 9, HBD 10, PSA 282.16, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: XLKITLSPUFSZOG-QGYPRGEPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 812.03, ALogP 0.54, HBA 9, HBD 11, PSA 303.74, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: JISNAPFUUFMEMB-SKYWUHBASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 854.07, ALogP 0.71, HBA 9, HBD 11, PSA 306.82, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N=[N+]=[N-])C(C)(C)C)C(=O)O
InChIKey: KIUIXEPJBSCRHW-VRBLGLBQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 838.03, ALogP 1.89, HBA 9, HBD 10, PSA 326.48, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@](C)(N)CCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: JXDSCONJEYWPAP-BWAPBSQOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 826.06, ALogP 0.93, HBA 9, HBD 11, PSA 303.74, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCCCNC(=N)N)C(C)(C)C)C(=O)O
InChIKey: JUKCEHHNUBUMOG-VDYFTJCESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]I-Tyr(3)NT from human NTR1
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 797.02, ALogP 1.6, HBA 8, HBD 10, PSA 277.72, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
InChIKey: WRIWTGWVHVWDCH-ZDFNIJFBSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 preincubated for 5 mins before addition of substrate measured after 1 hr by fluorescence-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 620.73, ALogP -2.66, HBA 10, HBD 10, PSA 269.51, QED 0.05
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)n2ncnc2n1
InChIKey: VEPQYHXUPOYESS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum DHODH
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.25, ALogP 2.08, HBA 7, HBD 1, PSA 98.25, QED 0.58