lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C2Cc3cc4ncnc(N)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BHNXPENUKMGFLB-SFIUWABCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.46, ALogP 3.15, HBA 4, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): C[C@H]1C2Cc3ccc4c(NCCc5ccc(-c6ccccc6)cc5)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: QZUSIWQZCCLJNK-KZZGDKFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 502.71, ALogP 6.89, HBA 4, HBD 1, PSA 41.05, QED 0.3
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C
InChIKey: VSLWNSSUMFSGFF-IFSNGKJOSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of GLI1 (unknown origin) transcriptional activity
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.54, ALogP 0.77, HBA 10, HBD 1, PSA 137.96, QED 0.36
Compound (SMILES): COc1cc(NCCCC(C)N)c2ncccc2c1
InChIKey: NBAFIBBHADOTMU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.78
Compound (SMILES): O=C(CSc1nnc[nH]1)c1ccc2c(c1)OCCO2
InChIKey: FUZRMCQAZVTKFG-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 277.31, ALogP 1.55, HBA 6, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: XWJDTXJYFDVXAU-NBRFXYHLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 916.03, ALogP 1.62, HBA 10, HBD 10, PSA 309.42, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GYSXBVDDLKSITE-GJOOVXBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 receptor expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 910.07, ALogP 2.42, HBA 10, HBD 10, PSA 309.42, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JCWSTHXQYUMWKE-VNACGOBZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 receptor expressed in HEK293 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 944.05, ALogP 1.57, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JCWSTHXQYUMWKE-LQWITFIISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 1 receptor expressed in HEK293 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 944.05, ALogP 1.57, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IWAUFRDGFUVRHZ-LJADHVKFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin 1 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 909, ALogP 0, HBA 12, HBD 12, PSA 364.12, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: PRPVNAJQUHNHLC-YNOSRJHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 905.01, ALogP 1.09, HBA 11, HBD 10, PSA 322.31, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-PAISCNLLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin 1 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): C[C@H]1C2Cc3ccc4c(NCc5ccccc5)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: BKLNRKUOWAHYHB-NZIOIMPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 412.58, ALogP 5.18, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): C[C@H]1C2Cc3cc4ncnc(NCCc5ccc(-c6ccccc6)cc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: VTSPZQZEFPWUGM-HUSBTFBPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 502.71, ALogP 6.89, HBA 4, HBD 1, PSA 41.05, QED 0.3
Compound (SMILES): C[C@H]1C2Cc3cc4ncnc(NCc5ccccc5)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: PGGRPGAMEVCOGX-CGOBKJRRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.58, ALogP 5.18, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): C[C@H]1C2Cc3ccc(O)c([N+](=O)[O-])c3[C@@]1(C)CCN2CC1CC1
InChIKey: FGTWLCWQXIFUIM-PDAVGIGWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 316.4, ALogP 3.23, HBA 4, HBD 1, PSA 66.61, QED 0.69
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)[nH]1
InChIKey: UBPNJHYGOVEQEJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 4.24, HBA 4, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2ccccn2)n1
InChIKey: JHFDXAJGBOJJNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH expressed in african green monkey COS7 cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 335.41, ALogP 3.43, HBA 6, HBD 0, PSA 73.56, QED 0.44
Compound (SMILES): CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1
InChIKey: DPYTYQFYDLYWHZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG channel
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.87, ALogP 3.77, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FLBOXTBSDMMGNU-UJLGHMMASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 10 uM
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CNRASBPTPOATLU-CTZUUEIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 10 uM
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 482.62, ALogP 4.69, HBA 5, HBD 1, PSA 46.86, QED 0.59
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induced increase in intracellular cAMP
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: TVNHLWWJVGGFQS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 after 17 hrs
Measurement: IC50 = 8104 nM (pChEMBL 5.090000152587891)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: HPDGNTVEPAKSPV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: BYKMCJLDXBMWTO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: LCEBFBMOFAYCLM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): Cc1cc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)ccc1F
InChIKey: MLTJSHKDQQQOHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.36, ALogP 2.03, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c(C)c1
InChIKey: PLCKTMGWXIPGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.4, ALogP 1.9, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1
InChIKey: FZLIWPMDHDJPEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CC[C@H]2N3)on1
InChIKey: GEEFPQBPVBFCSD-HRDYMLBCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat cerebral membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 178.24, ALogP 1.59, HBA 3, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ncccc43)nc2C1
InChIKey: NRFLENYZWXTQOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.4, ALogP 3.22, HBA 6, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccn5)cc43)nc2C1
InChIKey: YJJNJCWCKBJAJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1
InChIKey: SSYKRJYEFUGKFI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(Br)cc43)sc2C(=O)N1
InChIKey: HPDNQXLEZHOICG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.29, ALogP 3.5, HBA 5, HBD 1, PSA 54.46, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(Br)cc43)nc2C1
InChIKey: KRMSTQATIGSFSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 1972 nM (pChEMBL 5.710000038146973)
Descriptors: MW 393.31, ALogP 4.59, HBA 5, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccccc5)cc43)nc2C1
InChIKey: HIKQLXGUPAZZHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.51, ALogP 5.5, HBA 5, HBD 0, PSA 42.43, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c6c(ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)CCCC6
InChIKey: LZWGQEGAJVXMHU-UJLGHMMASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on DPDPE-induced inhibition of electrically-stimulated contraction at 100 uM
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 468.6, ALogP 4.45, HBA 4, HBD 3, PSA 68.72, QED 0.52
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1ccccc1
InChIKey: WPCHNALOYAPYPN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 77509 nM (pChEMBL 4.110000133514404)
Descriptors: MW 248.28, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(C(F)(F)F)cc1
InChIKey: UHPFUDXNUSLKBE-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.18, ALogP 2.6, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate by fluorometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: VJBPYGRYDDJVLX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: LPYYNHVPYNFJMU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: YOFQNKRIMRMZGL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: PWRZVDIYPZAGFT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.42, ALogP 2.49, HBA 6, HBD 4, PSA 133.56, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.37, ALogP 2.13, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC1(C)Cc2nc(N3CCOCC3)sc2C(=O)N1
InChIKey: SMHUTYZXTOZRFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.35, ALogP 1.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccccc43)nc2C1
InChIKey: KZTBGYKYLDTCHP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 314.41, ALogP 3.83, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5ccncc5)cc43)nc2C1
InChIKey: CSVNYONOZAMJIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.5, ALogP 4.89, HBA 6, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MQJXZZFGKUKOGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 406.51, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)CC(C)(C)C4)CCO3)cn1
InChIKey: RQMVABRSLSHVJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 405.52, ALogP 5.2, HBA 6, HBD 0, PSA 55.32, QED 0.59
Compound (SMILES): CC1(C)Cc2nc(N3CCOc4ccc(-c5ncccn5)cc43)sc2C(=O)N1
InChIKey: IXHVRQYFTXKBPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.47, ALogP 3.2, HBA 7, HBD 1, PSA 80.24, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: LAZUCJLOPZYGSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha
Measurement: IC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 407.5, ALogP 3.5, HBA 7, HBD 1, PSA 80.24, QED 0.7
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Binding affinity to PA N-terminal domain (Competitive)
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): O=C(c1ccccc1NCc1ccncc1)c1n[nH]c2ccccc12
InChIKey: DRRAMGVRTONFNA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.38, ALogP 3.8, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(Cl)cc1
InChIKey: UTADHPUNQUNGFZ-IUCAKERBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 185.63, ALogP 2.24, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): N[C@H]1C[C@]1(F)c1ccc(F)cc1
InChIKey: JCUGJWBVZNWAIJ-IUCAKERBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: JEBMWAUALYWCIW-UWVGGRQHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): COc1ccc([C@@]2(F)C[C@@H]2N)cc1
InChIKey: IFVJHRWUMHINNO-UWVGGRQHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 181.21, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: CGICYRAQKLZTEP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIKey: KSTLTXZRYWRDSB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)s1
InChIKey: IUTALICWYAFAFI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 332.43, ALogP 3.7, HBA 6, HBD 0, PSA 69.15, QED 0.4
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1
InChIKey: ZYOIQICRHUXCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCCNCCNc3ccnc4cc(Cl)ccc34)CC[C@@H]12
InChIKey: OIIVAUPRMHYHRI-IAKKQPNNSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by reverse-phase HPLC analysis
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 724.38, ALogP 7.98, HBA 9, HBD 2, PSA 115.85, QED 0.13
Compound (SMILES): O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21
InChIKey: IEJXFBPSOACJDV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): O=C(c1ccccc1NCc1ccc2[nH]ncc2c1)c1n[nH]c2ccccc12
InChIKey: PFOPUBRYMLGYFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCc1ccc2cn[nH]c2c1)c1n[nH]c2ccccc12
InChIKey: OLDFNICSZFBDDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.41, ALogP 4.28, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): O=C(c1ccccc1NCc1ccc2ncccc2c1)c1n[nH]c2ccccc12
InChIKey: HBSXWFBLJONDCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR autophosphorylation by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.44, ALogP 4.95, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): N[C@H]1C[C@@]1(F)c1ccccc1
InChIKey: UJTQURLMCYMANH-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): O=C(CCCCOCc1cc(-c2ccccc2)on1)NO
InChIKey: KRACSDQCCUJHLD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 290.32, ALogP 2.53, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO
InChIKey: MCBLTIJBXHJWBL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 after 17 hrs
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WMUUOSQFOITRKM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.46, ALogP 4.79, HBA 5, HBD 0, PSA 79.53, QED 0.4
Compound (SMILES): O=C(O)CSc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: LEIJUUNMDKBYLE-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 289.66, ALogP 1.96, HBA 7, HBD 1, PSA 119.36, QED 0.52
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: PJTGGTHTXKATBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PFYSAGMLZNMZOH-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4168 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.39, ALogP 1.62, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cc1cccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)c1
InChIKey: AQBLAUYUTQUGKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: LSCBKQOZIVXZJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 330.37, ALogP 1.59, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: CQJNMJGRRCUCMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.42, ALogP 0.23, HBA 7, HBD 2, PSA 151.03, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: IJWQBNAFHFXHGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A by CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.33, ALogP 1.72, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (unknown origin)
Measurement: IC50 = 3845 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C(CCCN(C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C
InChIKey: DUAKQKCVTZFHSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 500.48, ALogP 5.74, HBA 4, HBD 1, PSA 58.22, QED 0.34
Compound (SMILES): Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: JPSMOGYAVYUWKI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 383.97, ALogP 5.5, HBA 3, HBD 2, PSA 36.95, QED 0.62
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-MKMNVTDBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)ccc21
InChIKey: KEZLDSPIRVZOKZ-VGOFMYFVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): O=C1/C(=C\c2ccccc2)Oc2cc(O)ccc21
InChIKey: KDGIFQNPGMXJCY-RIYZIHGNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 238.24, ALogP 3.01, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: ACGXIFQKQYZLOU-WLRTZDKTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): Cn1c(-c2ccc(-c3cccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RAQAZKICFNGDBP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-c3ccncc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: LXGZRMOAZHRDOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): CCSc1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
InChIKey: FOYQEHAQUNUUQI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.49, ALogP 8.04, HBA 4, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): Cc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: XQUGABIPVADSEL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: HQVKWOAGEPGZAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccn(-c2ccc(Cl)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PBQIIKOVMRFZEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.82, ALogP 3.99, HBA 5, HBD 1, PSA 73.8, QED 0.58
Compound (SMILES): Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1cccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)c1
InChIKey: HFBUYDAMOBVPRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.4, ALogP 3.35, HBA 6, HBD 1, PSA 83.03, QED 0.61
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)Nc3ccccc3)cc2c1
InChIKey: JUQDUATUBQVGDN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)c(F)c5)nn34)ccnc2c1
InChIKey: OFEDZXBACHVRIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIKey: VGGVRYBMGLIVTI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.39, ALogP 4.21, HBA 7, HBD 0, PSA 74.43, QED 0.43
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccccc4)CC3)cccc2n1
InChIKey: NELMSVTWQFLKAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.49, ALogP 3.74, HBA 4, HBD 0, PSA 28.6, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: PMUMPYZJZVTUOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 418.54, ALogP 3.7, HBA 5, HBD 1, PSA 57.7, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: OCKQIBUJPOSIOM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 252.21, ALogP 2.67, HBA 4, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)s1
InChIKey: PMRZVQLLYIMFFK-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 327.33, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(-c3ccccn3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QUFVKZHNAOJTOG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 435.36, ALogP 6.32, HBA 4, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: MRTRRNXAPPQNFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cn1c(-c2ccc(-n3ccnc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WIHGHYGCPZDKII-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.33, ALogP 5.44, HBA 5, HBD 0, PSA 48.53, QED 0.44
Compound (SMILES): Cn1c(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WMIKNIOIIKGHNU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 512.46, ALogP 6.33, HBA 5, HBD 0, PSA 64.85, QED 0.31
Compound (SMILES): Cc1ccn(-c2ccc(Cl)c(F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: PPISEWGPTNCYKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 380.81, ALogP 4.13, HBA 5, HBD 1, PSA 73.8, QED 0.57
Compound (SMILES): Cc1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1F
InChIKey: UCMYLPJAVAGSBP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1cc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)ccc1F
InChIKey: WOKGDWSLHLGJCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.39, ALogP 3.79, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: YNVQXAFBFLYMLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.41, ALogP 3.54, HBA 6, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(-n2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2=O)cc1
InChIKey: JZTVWMNQNFKFGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.44, ALogP 3.52, HBA 7, HBD 1, PSA 100.1, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
InChIKey: MFUWDBLYKLNULI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: MLHUEVZLHPFKKC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.38, ALogP 4.34, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): COc1ccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1
InChIKey: JASGQPKQLWYLDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 391.52, ALogP 3.75, HBA 5, HBD 0, PSA 37.83, QED 0.61