lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)Cc1ccccc1
InChIKey: NNWTYMHQMMPOOT-AFEGWXKPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 809.93, ALogP -0.56, HBA 8, HBD 10, PSA 286.59, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ORYWRHNGBVOBHL-XFQWPLCWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HJUBFBDOZXYEPW-IMKBVMFZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 835.97, ALogP -0.08, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XVDUHIYVXSMUJO-PXLJZGITSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 835.97, ALogP 0.22, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DVNWJYATAPNBQI-PDHQKIGBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 849.99, ALogP 0.31, HBA 8, HBD 9, PSA 277.8, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SMOLPOMQFBNJFJ-ZPGRZCPFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 849.99, ALogP 0.61, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KJIJKOIUSIULPV-QOEXFKEZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UFTHOJUCAJELPF-FSEITFBQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 864.02, ALogP 0.7, HBA 8, HBD 9, PSA 277.8, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CCCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IFVMGZUEGABMFC-BCRBLDSWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells by beta-galactosidase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 864.02, ALogP 1, HBA 8, HBD 8, PSA 269.01, QED 0.06
Compound (SMILES): CCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: QEQSYHIYQPZYMF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 2.88, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): COCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BEWZDJYSVBMQJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.11, HBA 10, HBD 1, PSA 103.07, QED 0.47
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1OC
InChIKey: IFYDDUABVTWOCJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.52, ALogP 3.73, HBA 11, HBD 1, PSA 112.3, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: LWSWLSGAKCSXBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): CCC(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: WUIDPYLIBFVBIQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.42, ALogP 3.26, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): O=c1ccn([C@H]2[C@H](O)[C@H](O)[C@]3(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]23)c(=O)[nH]1
InChIKey: XWFVJTIKQWQNID-KAACBLBJSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Measure of Agonist Potency at human P2Y purinoceptor 4 (hP2Y4) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 494.18, ALogP -1.84, HBA 11, HBD 7, PSA 255.14, QED 0.2
Compound (SMILES): O=C1Nc2cc3c(O)cccc3c3c4c(cc1c23)OCO4
InChIKey: OVACCXPNQSWBBB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AUR2
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 279.25, ALogP 2.99, HBA 4, HBD 2, PSA 67.79, QED 0.62
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-SNVBAGLBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant PKCalpha by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nnc(N)s3)n2)cc1
InChIKey: SEBVWAFSMXRBNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.44, ALogP 1.93, HBA 11, HBD 3, PSA 137.75, QED 0.56
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: PPRQYPUZIMEEKB-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.43, ALogP 4.06, HBA 5, HBD 0, PSA 75.92, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIKey: OCSRDWUUZPIFLH-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 392.42, ALogP 3.46, HBA 6, HBD 0, PSA 88.81, QED 0.5
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: HNIDATBYDXCKRE-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q3TRM4
Assay: Inhibition of NTE in mouse brain membrane
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.37, ALogP 2.91, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): CN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
InChIKey: PQVFTFGHDAAJKQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]nisoxetine from human NET transfected in human HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.42, ALogP 4.2, HBA 2, HBD 1, PSA 42.82, QED 0.79
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OC(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: GKEBHUWSZCPTCV-ZKHPSEPVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat brain striatal synaptosomes by liquid scintillation spectrophotometry
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 46.61, QED 0.31
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PPQOXJFDECRPBT-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor expressed in CHO cells assessed as inhibition of 5-HT-stimulated [35S]GTPgamma binding
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 291.39, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: VAVBDQVWHLBYKB-QDMKHBRRSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 410.42, ALogP 3.22, HBA 4, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KBRWHYVGRXRJIC-MUJYYYPQSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of tritiated NPTS from human glycine transporter 1 expressed in HEK293 cells
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.42, ALogP 2.96, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@H]2C[C@H]3CNC[C@H]3C2)c1
InChIKey: CLMVMIDTRWHVDW-REPLKXPHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 3.52, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): Cc1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(C)n1-c1ccccc1
InChIKey: FNYGNFQUTXAHPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 349.48, ALogP 4.19, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: BPFSRDSVMKDEAX-BJWYYQGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 3.3, HBA 5, HBD 0, PSA 50.6, QED 0.74
Compound (SMILES): CCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc(C)n1-c1ccccc1
InChIKey: RTHQTFRZYVZUTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor assessed as inhibition of forskolin-stimulated cAMP accumulation in presence of JWH133
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 363.51, ALogP 4.44, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: YVMRIPHNJBYXOO-YZPAJFGESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 477.63, ALogP 5.65, HBA 5, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)N2C)c2ccccc2)cc1.Cl
InChIKey: XGEZUDQJNIYFQW-ZERQICDMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat brain homogenate by liquid scintillation spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.65, ALogP 5.96, HBA 5, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): CCN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: JQEUMGMNJYJROS-BJWYYQGGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.47, ALogP 3.95, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: QOTDZEUUPREESE-MUJYYYPQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.44, ALogP 3.56, HBA 4, HBD 0, PSA 41.37, QED 0.71
Compound (SMILES): CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: BHCXDAMJQOPWKM-ACDBMABISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.56, ALogP 3.86, HBA 5, HBD 0, PSA 50.6, QED 0.68
Compound (SMILES): CCN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: MCVXWPPVTYUESA-BCDXTJNWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.48, ALogP 3.69, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): CC(F)CN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1
InChIKey: AZPCJFGZZMKYRM-BSUDQKQGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.5, ALogP 4.03, HBA 5, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CCC(F)(F)F)C[C@@H]3C2)c1
InChIKey: ZHIFBXYCMMXVQR-BCDXTJNWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 504.48, ALogP 4.62, HBA 5, HBD 0, PSA 50.6, QED 0.52
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(O)c4ccccc4)C[C@@H]3C2)c1
InChIKey: KYCWFOMNQICMSP-XQLXZJNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.58, ALogP 4.41, HBA 6, HBD 1, PSA 70.83, QED 0.47
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)[C@@H]2C[C@@H]3CN(CC(C)(C)O)C[C@@H]3C2)c1
InChIKey: ARKYOPPYXOUDRK-REPLKXPHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.53, ALogP 3.44, HBA 6, HBD 1, PSA 70.83, QED 0.66
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(F)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: HRUYZDJOLIPWLW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 2667 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.37, ALogP 2.9, HBA 5, HBD 2, PSA 89.65, QED 0.65
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(I)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: KRICMVKKVCDVBV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 504.28, ALogP 3.37, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: AQXIMVWUURMKKC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta after 80 mins by radiometric protein kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 457.28, ALogP 3.52, HBA 5, HBD 2, PSA 89.65, QED 0.57
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: JQXFBAGVXOGSNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.34, ALogP 2.48, HBA 6, HBD 2, PSA 83.31, QED 0.39
Compound (SMILES): CC(C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
InChIKey: HQSSEGBEYORUBY-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human His6-tagged SIRT2 using H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH as substrate incubated for 12 mins in presence of beta-NAD+ by HPLC based assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 394.47, ALogP 6.04, HBA 3, HBD 2, PSA 61.69, QED 0.41
Compound (SMILES): Clc1cnc2nc(N3CCN4CCC3CC4)oc2c1
InChIKey: XJNOJISWTROLSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 278.74, ALogP 2.16, HBA 5, HBD 0, PSA 45.4, QED 0.8
Compound (SMILES): Cc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: BSNKYWSMUAGMDO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]BTX from human alpha7 nicotinic acetylcholine receptor expressed in IMR32 cells
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 0, PSA 45.4, QED 0.78
Compound (SMILES): CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1
InChIKey: YPQGHFUUPYKNGV-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at P2X1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.02, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
InChIKey: MSOUCVXDWWIFTI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.39, ALogP 2.79, HBA 7, HBD 2, PSA 103.44, QED 0.47
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2CC(=O)c1ccc(O)c(O)c1
InChIKey: WBAWUASZGVESNJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.32, ALogP 2.6, HBA 7, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): Cc1cnn(CC(=O)c2ccc(O)c(O)c2)c1
InChIKey: QPQYGSJBZGMXHI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: AEDVPHAKDUNUHG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 12456.58 nM (pChEMBL 4.909999847412109)
Descriptors: MW 258.32, ALogP 2.07, HBA 2, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): Cc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KSGAXVJQIURHFA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(O)c(O)c1
InChIKey: KRFQWVXRVPHWCH-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 246.27, ALogP 1.74, HBA 5, HBD 2, PSA 75.35, QED 0.64
Compound (SMILES): Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)oc2nc(N)nc(N)c12
InChIKey: FEZGMOSKDRYDFY-NSHDSACASA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.46, ALogP 1.89, HBA 9, HBD 5, PSA 194.66, QED 0.34
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: JSASWRWALCMOQP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): CCC[C@@H](C(=O)O)c1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: WTRVTSPOJCYIPS-HSZRJFAPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as increase in Abeta38 level after 24 hrs by DELFIA
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.45, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HZJFCYVIHLOWHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.34, ALogP 6.69, HBA 1, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CC(C)[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: OPIWTEOABCNAIC-GBWPGWRGSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.47, ALogP 6.74, HBA 3, HBD 1, PSA 53.43, QED 0.46
Compound (SMILES): O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIKey: TVKFSPOWHDTPJY-NKAMOCHSSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.46, ALogP 6.5, HBA 3, HBD 1, PSA 53.43, QED 0.47
Compound (SMILES): CCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: WWFOAYSQTDFGQI-JTSLOKLJSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.5, ALogP 7.28, HBA 3, HBD 1, PSA 53.43, QED 0.39
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2ccccc21
InChIKey: GMKSWUJYABRINI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human adipocytes assessed as conversion of [3H]cortisone to [3H]cortisol after 2 hrs by SPA
Measurement: IC50 = 193.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.57, ALogP 4.52, HBA 2, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): CC(C)CC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: PBCYIUYUSROFPL-HYFSLMIVSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.53, ALogP 7.52, HBA 3, HBD 1, PSA 53.43, QED 0.37
Compound (SMILES): CCCCCC[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: YJPQFCOIJAWMIC-JJKVBFQYSA-M
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as effect on Abeta40 level after 24 hrs by DELFIA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.55, ALogP 8.06, HBA 3, HBD 1, PSA 53.43, QED 0.25
Compound (SMILES): Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIKey: ZTKOUSVWVUFWQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 4.56, HBA 4, HBD 3, PSA 88.73, QED 0.4
Compound (SMILES): O=C(O)CC1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21
InChIKey: GWEYXGKHUJIVFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 501.47, ALogP 5.28, HBA 2, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): Cc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1CC1SC(=O)NC1=O
InChIKey: ZAMASFSDWVSMSY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.81, ALogP 4.75, HBA 5, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RGAFBRYQCWMODS-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 470.55, ALogP 5.33, HBA 5, HBD 0, PSA 50.03, QED 0.26
Compound (SMILES): CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1
InChIKey: WLMBSKSEPQCRJV-OAHLLOKOSA-N
Target: P2X purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15547
Assay: Antagonist activity at P2X6 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.56, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.68
Compound (SMILES): O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21
InChIKey: COHYTHOBJLSHDF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 262.27, ALogP 2.81, HBA 4, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O
InChIKey: QDYYSPGKYXWGSL-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5K1
Assay: Binding affinity to recombinant human N-terminal His6-tagged NAF1 expressed in Escherichia coli by scintillation proximity assay
Measurement: IC50 = 29770 nM (pChEMBL 4.53000020980835)
Descriptors: MW 335.47, ALogP 4.72, HBA 3, HBD 2, PSA 69.89, QED 0.82
Compound (SMILES): CCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: QEQSYHIYQPZYMF-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of FURIN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.39, ALogP 2.88, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): COCCNc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: BEWZDJYSVBMQJT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.39, ALogP 2.11, HBA 10, HBD 1, PSA 103.07, QED 0.47
Compound (SMILES): COc1ccc(CCNc2nnc(Sc3ncc([N+](=O)[O-])s3)s2)cc1OC
InChIKey: IFYDDUABVTWOCJ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of FURIN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.52, ALogP 3.73, HBA 11, HBD 1, PSA 112.3, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: LWSWLSGAKCSXBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LOX5 in human PMBL by enzyme immunoassay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 387.24, ALogP 3.28, HBA 4, HBD 0, PSA 89.64, QED 0.58
Compound (SMILES): CCC(C)Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1
InChIKey: WUIDPYLIBFVBIQ-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of FURIN
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.42, ALogP 3.26, HBA 9, HBD 1, PSA 93.84, QED 0.65
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human TYRO3 (455 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.35, ALogP 5.04, HBA 6, HBD 2, PSA 77.99, QED 0.53
Compound (SMILES): C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: DORFEDMRVQLEQT-SNVBAGLBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1 by IMAP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.19, ALogP 5.82, HBA 2, HBD 0, PSA 22.12, QED 0.56
Compound (SMILES): O=C(NC1=NCCS1)C1COc2ccccc2O1
InChIKey: RCGKHZRANBZCKL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 1, PSA 59.92, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)CCl)n(-c3ccccc3)n2)cc1
InChIKey: RFGPJLHZNCTJPI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 325.8, ALogP 4.03, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CCCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: XWRUGPLHDYSYPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.78, ALogP 3.68, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): CCn1c(N)c(C(=O)NC)sc1=S
InChIKey: DTMHHRFGFHOOKN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 217.32, ALogP 1.24, HBA 5, HBD 2, PSA 60.05, QED 0.73
Compound (SMILES): COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: ZWXJZWTZCZMZTE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.49, ALogP 3.94, HBA 7, HBD 2, PSA 108.2, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(-c3cc(F)ccc3O)[nH]n2)cc1OC
InChIKey: ZSHCFIVVHFVOHS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 3.61, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): Br.Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1Cl
InChIKey: AGYPLIJCKLFTSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.99, ALogP 4.54, HBA 6, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: PCOMOZFNQLODPV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.31, ALogP 2.4, HBA 5, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): CCCCc1ccc(Nc2nc(O)cc(CCC)n2)cc1
InChIKey: RCSIVKKBQQABIF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 4.22, HBA 4, HBD 2, PSA 58.04, QED 0.8
Compound (SMILES): COc1cccc2[nH]c3c(N4CCCC(C)C4)ncnc3c12
InChIKey: AIJBVQPEQXKJFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 3.36, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1
InChIKey: FOPPHMLDLNRHIQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.32, ALogP 3.04, HBA 4, HBD 0, PSA 57.15, QED 0.32
Compound (SMILES): COc1cc2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)sc2cc1SC
InChIKey: NFXBBTJXUDJPMM-VOTSOKGWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.53, ALogP 5.22, HBA 7, HBD 0, PSA 49.81, QED 0.5
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(SCc2ccccc2)o1
InChIKey: JUBSBNHJSGDWLF-WQLSENKSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.46, ALogP 4.06, HBA 5, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): Clc1ccc(-c2cn3c(n2)-c2ccccc2C3)cc1Cl
InChIKey: CMRJNXIGRAVTPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.18, ALogP 4.89, HBA 2, HBD 0, PSA 17.82, QED 0.49
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)c3ccc(C)o3)s2)c1
InChIKey: NKESGPFHUCOJIG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 15972 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.39, ALogP 4.2, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: PMGRYRIPEBUYKR-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.47, ALogP 4.75, HBA 6, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): CC(C)CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: OQAPZZSQGLKHFK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.53, ALogP 4.11, HBA 7, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)cc1
InChIKey: ANWOZKKGJDTRPX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1
InChIKey: FQXIHYRHMIGVLB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 489.6, ALogP 4.41, HBA 7, HBD 0, PSA 71.97, QED 0.4
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nccnc2c1
InChIKey: CCYGKHCLMFAAPX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 307.31, ALogP 2.65, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)cc1
InChIKey: KYLGLLYWMOMOPQ-AATRIKPKSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.66, ALogP 5.23, HBA 8, HBD 3, PSA 129.71, QED 0.36
Compound (SMILES): CCOc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1
InChIKey: BNGOHMKFOIOFSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 340.41, ALogP 4.75, HBA 4, HBD 3, PSA 82, QED 0.47
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1
InChIKey: QQVJWKCKUMWPNS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.34, ALogP 3.46, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCC(=O)O)C1
InChIKey: AOIDTYRNPZRICU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.43, ALogP 4.09, HBA 6, HBD 1, PSA 89.21, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1
InChIKey: UVGQCXVGBXAKND-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 394.91, ALogP 4.69, HBA 6, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCC(C)Nc1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: NVUNWZYFZHBYIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.4, ALogP 4.22, HBA 5, HBD 2, PSA 67.27, QED 0.74
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: QETDMSGRWNHKSN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  13829 nM (pChEMBL 4.859000205993652)
Descriptors: MW 529.69, ALogP 4.69, HBA 7, HBD 1, PSA 79.29, QED 0.24
Compound (SMILES): COCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21
InChIKey: KUNOEYOQGANRCO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.42, ALogP 2.73, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O
InChIKey: SZQSTRCCPNSFDF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 294.4, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.63