lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human aurora C
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of 6His-tagged human Aurora kinase C incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 59.34 nM (pChEMBL 7.230000019073486)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 = 46.21 nM (pChEMBL 7.329999923706055)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using luciferin-PPXE as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 28120 nM (pChEMBL 4.550000190734863)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using luciferin-H as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using luciferin-ME-EG as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using luciferin-ME as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19470 nM (pChEMBL 4.710000038146973)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using luciferin-H-EG as substrate preincubated for 5 mins followed by NADPH addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to wild type BCR-ABL (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to wild type BCR-ABL T315I mutant (unknown origin)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): COc1ccc(Oc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: MDIHGDNYULKXLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 522.65, ALogP 6.36, HBA 6, HBD 2, PSA 82.3, QED 0.27
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SYMZTHSEBKAOLU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN=C(N)N)CC2)c1
InChIKey: NPESCRHIOZPAOX-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 599.76, ALogP 0.44, HBA 7, HBD 7, PSA 235.87, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: YWFZFITXRIAXKW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 77.29, QED 0.76
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MBXFSGLROPUBQC-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.38, ALogP 3, HBA 5, HBD 2, PSA 91.85, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1OC
InChIKey: LFFVURVORAGEDY-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.57, ALogP 4.21, HBA 8, HBD 2, PSA 99.36, QED 0.46
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1F
InChIKey: DNPPBNZOSQBCKJ-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.54, ALogP 4.34, HBA 7, HBD 2, PSA 90.13, QED 0.48
Compound (SMILES): O=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: WGHWLLPEGLOORB-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.53, ALogP 3.9, HBA 4, HBD 2, PSA 66.89, QED 0.32
Compound (SMILES): O=c1ccn(CCCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: VBFAJDPJEBPDOZ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.59
Compound (SMILES): O=c1ccn(CCCCCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: ZJOGFOJOQLUFHW-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.64
Compound (SMILES): CN(CCCOc1ccc(CC(=O)O)cc1Cl)C(=O)CCCCC1CCSS1
InChIKey: XPNAZTPQGGWZEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 446.03, ALogP 4.91, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): COC(=O)c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIKey: BLDRVAKLJPKASG-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.87, ALogP 1.15, HBA 8, HBD 4, PSA 171.6, QED 0.22
Compound (SMILES): COc1ccc(CCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIKey: FKMGPZDWUWYQLF-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 405.89, ALogP 1.76, HBA 7, HBD 4, PSA 154.53, QED 0.3
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@@H](O)CO)cc1
InChIKey: NTRKMGDUWYBLMS-LBPRGKRZSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.92, ALogP 0.09, HBA 8, HBD 6, PSA 194.99, QED 0.16
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OCC(O)CO)c1
InChIKey: LUFPNYOJTZPYML-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.92, ALogP 0.09, HBA 8, HBD 6, PSA 194.99, QED 0.16
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN)CC2)c(C(C)C)c1
InChIKey: TUMAXVUNGVRGFA-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 626.87, ALogP 3.54, HBA 6, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: VICVHWDAOZFSIP-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 668.91, ALogP 2.86, HBA 6, HBD 6, PSA 209.85, QED 0.1
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CC(O)C1)c1ccc(F)cc1F
InChIKey: KAAHDXPPRHCZDL-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 511.57, ALogP 2.37, HBA 4, HBD 2, PSA 89.95, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)O)c1ccc(F)cc1F
InChIKey: YCNFITCBRJIXSU-YPAWHYETSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 456.49, ALogP 3.25, HBA 3, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCO)CC1)c1cccc2ccccc12
InChIKey: ZCKPVEIERKHFSL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.37, ALogP 3.97, HBA 4, HBD 2, PSA 55.81, QED 0.61
Compound (SMILES): CNC(=O)[C@]1(N)C[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OHDQKQGDHONPAR-IFZYUDKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]neurokinin B from human recombinant NK3 receptor in CHO cells
Measurement: Ki = 1999 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.45, ALogP 4.98, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): CNC(=O)[C@]1(N)C[C@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIKey: OHDQKQGDHONPAR-XMDBHEJHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 474.45, ALogP 4.98, HBA 3, HBD 2, PSA 64.35, QED 0.58
Compound (SMILES): Nc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-DNQXCXABSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: BMCZMRJCAQTCOR-FTNKSUMCSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.38, ALogP 3, HBA 6, HBD 2, PSA 97.22, QED 0.44
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: FXKZJNGIYIFTCT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.36, ALogP 3.27, HBA 4, HBD 2, PSA 68.06, QED 0.77
Compound (SMILES): CSc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: JIGMZPONXCJZIR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 368.46, ALogP 3.85, HBA 5, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-CBAPKCEASA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): CSc1nc(-c2cccc(F)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: RDGDTXHTCFMEPO-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.51, ALogP 4.33, HBA 6, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: QEKAGWDUKXATPZ-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.49, ALogP 3.52, HBA 5, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): O=C(NCCCCn1ccc(=O)[nH]c1=O)OCc1ccccc1
InChIKey: VRZNLHUABPGNRM-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 317.35, ALogP 1.24, HBA 5, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): COc1ccc(OCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIKey: WDRSYXYEAWZSMJ-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.84, ALogP 0.82, HBA 8, HBD 4, PSA 163.76, QED 0.3
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(C(=O)O)cc1
InChIKey: KQSVMIMWOAPSFB-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.85, ALogP 1.06, HBA 6, HBD 5, PSA 182.6, QED 0.26
Compound (SMILES): Cc1ccc([C@H](C(=O)NC(C)C)N2C(=O)[C@@H](C3Cc4ccccc4C3)NC(=O)[C@H]2CC(C)C)o1
InChIKey: QJFALSJVPBJZRP-GMKZXUHWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human oxytocin receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 465.59, ALogP 3.31, HBA 4, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](CO)c1ccc(F)cc1F
InChIKey: VFUCISRJYLDARP-XPWALMASSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 442.51, ALogP 3.15, HBA 3, HBD 2, PSA 69.64, QED 0.72
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCNCC2)c(C(C)C)c1
InChIKey: KFBQPRUUOPSVGX-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 541.76, ALogP 3.66, HBA 5, HBD 4, PSA 128.38, QED 0.27
Compound (SMILES): C[C@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: ICLOZQFWTRAYPX-KUHUBIRLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.96, ALogP 1.62, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): C[C@H](C(=O)N1CCCCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: RFBGMIUDFJBOHN-FOIQADDNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.99, ALogP 2.77, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(NC(C)=O)cc3)c2c1
InChIKey: QDRFZGBUDIQUSQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 4.29, HBA 7, HBD 2, PSA 106.62, QED 0.55
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@](N)(C(=O)N(C)C)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LQRDBJSVJUNPHC-RTOPAQNCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 488.47, ALogP 5.32, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@](N)(C(=O)N2CCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HPUOJOVHXLUXCC-VEYWIMSWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 514.51, ALogP 5.85, HBA 3, HBD 1, PSA 55.56, QED 0.49
Compound (SMILES): Nc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: VTGWHEQVLMWYAW-ZEQRLZLVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 372.51, ALogP 4.74, HBA 3, HBD 2, PSA 47.28, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: FJMVWRRNCQYTAT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 468.23, ALogP 5.4, HBA 4, HBD 0, PSA 49.74, QED 0.61
Compound (SMILES): CC(CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MHDYKXPQKDDFFZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 3.13, HBA 4, HBD 2, PSA 68.06, QED 0.78
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: LYGPQBMQOCCMSG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOCn1ccc(=O)[nH]c1=O
InChIKey: STXDHUSBXJTEGB-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 300.43
Compound (SMILES): O=c1ccn(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FTIHICXYBIDIFY-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 412.49, ALogP 3.94, HBA 4, HBD 1, PSA 64.09, QED 0.35
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(S)CCS
InChIKey: ALOQRLGFDCPDSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 470.68, ALogP 3.6, HBA 7, HBD 3, PSA 75.71, QED 0.3
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(S(=O)(=O)O)cc1
InChIKey: JVPNJNUDXQTRKL-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.9, ALogP 0.61, HBA 7, HBD 5, PSA 199.67, QED 0.18
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(CO)cc1
InChIKey: UMMUTUNDKHFNFP-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.86, ALogP 0.85, HBA 6, HBD 5, PSA 165.53, QED 0.26
Compound (SMILES): C[C@@H](C(=O)N1CCCCC1)N1CC[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: RFBGMIUDFJBOHN-MGPUTAFESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.99, ALogP 2.77, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): C[C@H](C(=O)N1CCCCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: RFBGMIUDFJBOHN-QRWLVFNGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.99, ALogP 2.77, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1)c1cccc2ccccc12
InChIKey: ABOBTXLSWCANMO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.64, ALogP 7.08, HBA 3, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCNCC1)c1cccc2ccccc12
InChIKey: LGCAWTUFLILYSL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.52, ALogP 5.17, HBA 3, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): CN1C(=O)/C(=C2\SC(Nc3ccc(F)cc3)=NC2=O)c2ccccc21
InChIKey: ONHADLRFUHGNIQ-PFONDFGASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.38, ALogP 3.25, HBA 4, HBD 1, PSA 61.77, QED 0.8
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-CYXNTTPDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-ISKFKSNPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: UPCFEJJAMOUHOV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.77, ALogP 5.29, HBA 4, HBD 0, PSA 49.74, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: UWRSFIXITXHHDP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.19, ALogP 5.88, HBA 3, HBD 0, PSA 49.74, QED 0.58
Compound (SMILES): C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-JAVCKPHESA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: ZWLWHRUIMHFTBQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.4, ALogP 3.44, HBA 4, HBD 2, PSA 68.06, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)OC(C)(C)C)c(N)c23)c1
InChIKey: CNMOOUAOQMHVCC-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.53, ALogP 4.63, HBA 8, HBD 1, PSA 87.33, QED 0.39
Compound (SMILES): O=c1ccn(CCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FFJOPHQHIVRWNN-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.51, ALogP 3.51, HBA 4, HBD 2, PSA 66.89, QED 0.34
Compound (SMILES): O=c1ccn(CCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: AHSZZYGFBKGVLI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.56
Compound (SMILES): CN(CCCCC1CCSS1)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: MFXLDKPDPPKYMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.66, ALogP 4.22, HBA 7, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CC(=O)SCCC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)SC(C)=O
InChIKey: WZYHYLGLNJTVHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 554.76, ALogP 4.3, HBA 9, HBD 1, PSA 109.85, QED 0.32
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCOc1ccc(O)cc1
InChIKey: FSNVNDOONHTMFU-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.81, ALogP 0.51, HBA 7, HBD 5, PSA 174.76, QED 0.27
Compound (SMILES): COC(=O)NCC(CCn1ccc(=O)[nH]c1=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OLQLANGSQTYIAN-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.59, ALogP 3.91, HBA 6, HBD 2, PSA 102.42, QED 0.3
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@@H](C)O)C(=O)O
InChIKey: IBJQKBDBQJHDOQ-KOXSSGOCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 919.05, ALogP -0.97, HBA 13, HBD 12, PSA 350.06, QED 0.05
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCOCC1)c1cccc2ccccc12
InChIKey: KSKVKWGASXQZCE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.3, ALogP 4.69, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCO)CC1)c1cccc2ccccc12
InChIKey: ZKWUJSYYFUCRNZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.57, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.44
Compound (SMILES): C=CCOc1ccc(Br)cc1/C=C1\SC(Nc2ccc(Cl)c(C(=O)O)c2)=NC1=O
InChIKey: MQSHNYJRZDTWIS-MFOYZWKCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.77, ALogP 5.45, HBA 5, HBD 2, PSA 87.99, QED 0.41
Compound (SMILES): Brc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1
InChIKey: WYDGHRZFSRBHSA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.26, ALogP 5.34, HBA 5, HBD 2, PSA 62.98, QED 0.48
Compound (SMILES): CC(Nc1[nH]c2ccc(O)cc2c1C#N)c1ccccc1
InChIKey: YUUDORNXNYABGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187 and arachidonic acid-stimulated PNML
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.33, ALogP 3.92, HBA 3, HBD 3, PSA 71.84, QED 0.68
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
InChIKey: MQFLPQUECNRXNT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity against human adenosine A3 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 439.5, ALogP 1.97, HBA 6, HBD 3, PSA 129.71, QED 0.41
Compound (SMILES): Oc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: CFCFEXCFOQWYQK-UPVQGACJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 373.5, ALogP 4.86, HBA 3, HBD 2, PSA 41.49, QED 0.65
Compound (SMILES): c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AOYPEHQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): N#Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3F)CCCC2)cc1
InChIKey: KQQWVJMECBOLPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.41, ALogP 3.28, HBA 4, HBD 0, PSA 73.53, QED 0.85
Compound (SMILES): N#Cc1ccc(C2=NN(S(=O)(=O)c3ccc(Br)s3)CCCC2)cc1
InChIKey: GVTXFDALBFZLGD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.35, ALogP 3.96, HBA 5, HBD 0, PSA 73.53, QED 0.75
Compound (SMILES): CCc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: QSDNRPCVPAZXSX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.42, ALogP 3.69, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: RTRAJNFJVAMWRW-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 529.67, ALogP 0.34, HBA 7, HBD 6, PSA 197.49, QED 0.18
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)N(C)C(C)(C)C)c(N)c23)c1
InChIKey: DMRRHPRFHJRTBN-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.57, ALogP 4.54, HBA 7, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCCn1ccc(=O)[nH]c1=O
InChIKey: AOAWJHZAZDREJJ-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 284.43
Compound (SMILES): CN(CCCCC1CCSS1)CCOc1ccc(CC2SC(=O)NC2=O)cc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: YEGFNUSBUNFOHC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.66, ALogP 4.22, HBA 7, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: BBSZLQMSIMSHSW-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 654.88, ALogP 2.56, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCCCC2)cc1
InChIKey: RNNMXTSTLVYYQG-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.56, ALogP 2.18, HBA 4, HBD 3, PSA 116.35, QED 0.46
Compound (SMILES): O=c1ccn(CC(CO)CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: XISUPBHINWFIOK-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.54, ALogP 3.54, HBA 5, HBD 2, PSA 84.32, QED 0.36
Compound (SMILES): O=c1ccn(CC(CCO)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: JJLMJGFFDAUTAW-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.54, ALogP 3.54, HBA 5, HBD 2, PSA 84.32, QED 0.36
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)c(Cc2ccccc2)c1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)[C@@H](C)O)C(=O)O
InChIKey: VGTTXQUWJIRLOZ-PMDNFMOISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1009.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CN)CC2)c(C(C)C)c1
InChIKey: VOGZXZRPMAOGPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 598.81, ALogP 2.86, HBA 6, HBD 4, PSA 162.68, QED 0.23
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: CPIYDJBFUUZJPG-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)CCN)CC2)c(C(C)C)c1
InChIKey: ILZXXPBHWISQSX-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 626.87, ALogP 3.64, HBA 6, HBD 4, PSA 162.68, QED 0.21
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)CC1
InChIKey: MWSPRZRMYFBDLK-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 628.76, ALogP 1.71, HBA 6, HBD 6, PSA 198.56, QED 0.09
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(N2CCC(O)CC2)cc1
InChIKey: WPZRAHKWYHNWAB-IDZRBWSNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.77, ALogP 3.76, HBA 5, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)c1
InChIKey: TWQIHXFRVKMKFK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.41, ALogP 4.21, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCOCC1)c1cc2ccccc2oc1=O
InChIKey: DKJKFQQPHPZGBD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.27, ALogP 3.64, HBA 5, HBD 1, PSA 71.78, QED 0.64
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nc2c1=O
InChIKey: UZYVMMMONZXOCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 453.52, ALogP 2.01, HBA 6, HBD 3, PSA 129.71, QED 0.38
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4[nH]ccc4c3)CO2)cc1
InChIKey: UJBRKEMHKNOCKI-AHWVRZQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 396.53, ALogP 5.64, HBA 2, HBD 2, PSA 37.05, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-ISKFKSNPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex
Measurement: Ki = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCCCC(c2ccc(Cl)cc2)=N1
InChIKey: HKFNEVBJSSKLCF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity at PR by fluorescence binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.3, ALogP 4.57, HBA 3, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN)CC2)c1
InChIKey: FPBMUTVWKLSSHT-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): CNc1cccc2c1c1c(n2S(=O)(=O)c2ccc(N)cc2)CCCC1
InChIKey: SJSBLKIHNKTTJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 355.46, ALogP 3.38, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): CNc1ccc2c3c(n(S(=O)(=O)c4ccc(N)cc4)c2c1)CCCC3
InChIKey: DABUSLRRRRPPQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 355.46, ALogP 3.38, HBA 5, HBD 2, PSA 77.12, QED 0.71
Compound (SMILES): COC(=O)Cc1ccc(OCCCN(C)C(=O)CCCCC2CCSS2)c(Cl)c1
InChIKey: SMIBYZRCIQDRNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 460.06, ALogP 5, HBA 6, HBD 0, PSA 55.84, QED 0.25
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)n(-c2cncnc2)n1C
InChIKey: JDLHWKCJCULUHF-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.39, ALogP 3.75, HBA 6, HBD 2, PSA 93.84, QED 0.67
Compound (SMILES): [N-]=[N+]=NCC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O
InChIKey: MTKFXHJJLUQLGB-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 481.56, ALogP 4.86, HBA 5, HBD 1, PSA 112.85, QED 0.14
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(CCSC(=O)CN)SC(=O)CN.Cl.Cl
InChIKey: YGBRXFMUWOBIEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 584.79, ALogP 2.17, HBA 11, HBD 3, PSA 161.89, QED 0.23
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(C)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: XDIZICJZQYNVHW-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 479.99, ALogP 1.96, HBA 5, HBD 0, PSA 87.23, QED 0.65
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N(CC(=O)O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
InChIKey: UAYCGHBBLVJXTC-YWZLYKJASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524, ALogP 1.42, HBA 6, HBD 1, PSA 124.53, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(C)=O)c1
InChIKey: WKUCRZYWCJQVMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.41, ALogP 4.14, HBA 7, HBD 1, PSA 94.59, QED 0.5
Compound (SMILES): C[C@@H](OCC1(c2ccccc2)CC(NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QHCKTDLGDHQAID-ILPVEIHGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 507.52, ALogP 7.69, HBA 2, HBD 1, PSA 21.26, QED 0.32