lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC(c2ccccc2)C3)C1
InChIKey: ILOMBVURTLNCEQ-OEMAIJDKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 337.47, ALogP 2.52, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCP(=O)(O)O)cc1
InChIKey: CKQNWRXINGQZFU-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.46, ALogP 4.25, HBA 3, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCC(=O)O)cc1
InChIKey: DGAGMTJLEUOLJC-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.49, ALogP 4.55, HBA 3, HBD 2, PSA 72.55, QED 0.52
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIKey: HBEUHDJEXSWDPB-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.43, ALogP 3.77, HBA 3, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIKey: VBYQVUKISPYLQE-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.46, ALogP 4.16, HBA 3, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nnn[nH]2)cc1
InChIKey: JOAQPIKVUDKYHT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 359.52, ALogP 3.83, HBA 5, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: RJIBTAMXAXHIAN-WAVHTBQISA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: QEEJLLNYQOBRRM-KSHGRFHLSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of the receptor corticotropin releasing factor receptor with peptidic agonists
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 4670.38
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1
InChIKey: KBFWNTPZEXXBFF-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 425.6, ALogP 2.75, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: KTIHAAVUVHUODX-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 301.44, ALogP 2, HBA 5, HBD 2, PSA 67.07, QED 0.87
Compound (SMILES): Cc1cc(N2CCN(CCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZAKBVBOEYCRZJE-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylcoumarin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 525.03, ALogP 4.12, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCC32CCCC2)C1
InChIKey: FNLKLDDVROBECF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]NAMH from rat histamine H3 receptor expressed in C6 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 287.41, ALogP 1.61, HBA 5, HBD 2, PSA 67.07, QED 0.86
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O
InChIKey: LGZXDAOKXJNCFK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.28, ALogP 0.54, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to rat cortex Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIKey: DRTWRJGYTAOGGP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.46, ALogP 3.86, HBA 6, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(I)cc3)nn2)c1)NO
InChIKey: OEDQYVKPPIYBLX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 533.37, ALogP 4.32, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO
InChIKey: KQEPMGXFJLJMIS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.47, ALogP 4.74, HBA 6, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIKey: DAFYMIICLGKZQP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 467.53, ALogP 2.7, HBA 8, HBD 5, PSA 149.6, QED 0.16
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FPWJYPHBDVQSKR-UHFFFAOYSA-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 318.42, ALogP 4.08, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): C[C@@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BVDKZHGWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A M365A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): C[C@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BGQFSCJGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A Q453A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO
InChIKey: XPQULOSXGAVNNQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIKey: NEKUMOHJPUSVPP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIKey: SGTCWQOXXQUYHN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 413.52, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIKey: OWCOYDWONSDUKN-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 434.41, ALogP -0.15, HBA 8, HBD 5, PSA 170.94, QED 0.15
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 423.42, ALogP 0.29, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: DKVYWIZHXFHHNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: LEXMMFPAPDGYGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.45, ALogP 1.79, HBA 9, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(S(C)(=O)=O)CC3)cc2n1
InChIKey: XAZDYPNMXGDMSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR by FRET
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 504.64, ALogP 0.95, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
InChIKey: SFWTVVNNVHWDEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 386.48, ALogP 2.1, HBA 9, HBD 2, PSA 110.28, QED 0.7
Compound (SMILES): N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 443.84, ALogP 0.63, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: QLDFAHVPALXKAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal histidine-tagged human full length JNK3 by radiometric filter binding assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
InChIKey: FRZUSJCWOONEQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal histidine-tagged human full length JNK3 by radiometric filter binding assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from alpha3beta4 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)CC1
InChIKey: MSXGPWPTXORIBR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2c([nH]c3ccccc23)CC1
InChIKey: CYMMDQPIVHDAPZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: QSICSVCKHDCRGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CHO-KI cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.35, ALogP 1.8, HBA 7, HBD 3, PSA 138.44, QED 0.71
Compound (SMILES): CC(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: QYBCKBVSSSDGAB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.38, ALogP 2.04, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: CJHXBFSJXDUJHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 2.43, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): CCCc1cc(-c2cccc(C)c2)nc(C#N)n1
InChIKey: LWTLVKKUNGVFHE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.31, ALogP 3.28, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
InChIKey: HVSRNYNPOUFDNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by spectrofluorimetry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.8, ALogP 2.72, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): c1ccc(N2CCN(CC3CCCCN3)C2)cc1
InChIKey: HVBAGGJDXDXSAY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activity at Alpha-1B adrenergic receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 245.37, ALogP 1.91, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cccc4[nH]cc(c34)C21
InChIKey: VAGUGVHWYBXLRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): c1ccc2c(c1)CCN1CCc3[nH]c4ccccc4c3C21
InChIKey: RKVOQFDZLRUOCJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 2101 nM (pChEMBL 5.679999828338623)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cccc4[nH]cc(c34)C21
InChIKey: BOVIKQWJNPOZRM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 1836 nM (pChEMBL 5.739999771118164)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)C1
InChIKey: IIKPRPQRMUVZMA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant dopamine D1 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XGXDWBUGQKHTSH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 374.41, ALogP 4.45, HBA 4, HBD 0, PSA 52.81, QED 0.78
Compound (SMILES): CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ZOCPXKXAOXQZSF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B by fluorescence assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 376.43, ALogP 4.74, HBA 4, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ADOJZMMSYUTJST-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.4, ALogP 4.35, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1
InChIKey: UTNIKRVBYGTXDR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.49, ALogP 4.2, HBA 4, HBD 0, PSA 52.81, QED 0.76
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12
InChIKey: RDFXBYJUHGEYHA-VOTSOKGWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1
InChIKey: CNUCYIDHDPTDOD-SFHVURJKSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: WGVVIVGNBSSANI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AAMSRIRJJDBNAA-ISIYWYIMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: AXHVEQQLKVIZLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLDAIRMYZMDRZ-XIJQPKCWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of human PXR induction
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: RDPYDEGIIXRWPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: JCOKRGWZMBZKFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCP(=O)(O)O)cc1
InChIKey: CKQNWRXINGQZFU-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.46, ALogP 4.25, HBA 3, HBD 3, PSA 92.78, QED 0.36
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)C(=O)O)cc1
InChIKey: HBEUHDJEXSWDPB-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.43, ALogP 3.77, HBA 3, HBD 2, PSA 72.55, QED 0.61
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CC(=O)O)cc1
InChIKey: VBYQVUKISPYLQE-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.46, ALogP 4.16, HBA 3, HBD 2, PSA 72.55, QED 0.57
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCc2nnn[nH]2)cc1
InChIKey: JOAQPIKVUDKYHT-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 359.52, ALogP 3.83, HBA 5, HBD 2, PSA 89.71, QED 0.53
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: RJIBTAMXAXHIAN-WAVHTBQISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of Met by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: QEEJLLNYQOBRRM-KSHGRFHLSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Binding affinity of the receptor h-CRF2-alpha with peptidic agonists
Measurement: Ki = 86.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 4670.38
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)CCN2CC(=O)NS2(=O)=O)cc1
InChIKey: KBFWNTPZEXXBFF-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 425.6, ALogP 2.75, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O
InChIKey: LGZXDAOKXJNCFK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 274.28, ALogP 0.54, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 211.27, ALogP 1.8, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIKey: DRTWRJGYTAOGGP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.46, ALogP 3.86, HBA 6, HBD 3, PSA 109.14, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(I)cc3)nn2)c1)NO
InChIKey: OEDQYVKPPIYBLX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.37, ALogP 4.32, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1)NO
InChIKey: KQEPMGXFJLJMIS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.47, ALogP 4.74, HBA 6, HBD 3, PSA 109.14, QED 0.22
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO
InChIKey: DAFYMIICLGKZQP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 467.53, ALogP 2.7, HBA 8, HBD 5, PSA 149.6, QED 0.16
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: FPWJYPHBDVQSKR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 4.08, HBA 4, HBD 0, PSA 33.95, QED 0.56
Compound (SMILES): C[C@@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BVDKZHGWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A F441A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): C[C@H](CC1=NC2C(C=NN2c2ccccc2Cl)C(=O)N1)C(F)(F)F
InChIKey: JPHHGFNKNXDZSD-BGQFSCJGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A M365A mutant expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 358.75, ALogP 3.2, HBA 4, HBD 1, PSA 57.06, QED 0.9
Compound (SMILES): O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VJTWDKLJCDHHRX-FQJRYBMTSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.18, ALogP 3.42, HBA 4, HBD 3, PSA 73.72, QED 0.38
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-c2cn(C3CCCCC3)nn2)c1)NO
InChIKey: XPQULOSXGAVNNQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.52, ALogP 4.23, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1)NO
InChIKey: NEKUMOHJPUSVPP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.47, ALogP 3.72, HBA 6, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(-n2cc(C3CCCCC3)nn2)c1)NO
InChIKey: SGTCWQOXXQUYHN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 413.52, ALogP 4.1, HBA 6, HBD 3, PSA 109.14, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc(-n2cc(-c3ccccc3)nn2)c1
InChIKey: OWCOYDWONSDUKN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 assessed as blockade of decorboxylation of carboxyfluorescein labeled acetylated peptide substrate after 17 hrs
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.59, ALogP 5.43, HBA 6, HBD 3, PSA 114.93, QED 0.19
Compound (SMILES): N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: NIKUFUKVJGORCK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 434.41, ALogP -0.15, HBA 8, HBD 5, PSA 170.94, QED 0.15
Compound (SMILES): Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N
InChIKey: IDCKXHIGLKQWMM-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 423.42, ALogP 0.29, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: DKVYWIZHXFHHNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphorylation after 30 mins by FRET assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1
InChIKey: LEXMMFPAPDGYGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.45, ALogP 1.79, HBA 9, HBD 2, PSA 110.28, QED 0.72
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(C(C)(C)O)cc2n1
InChIKey: SFWTVVNNVHWDEE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta assessed as PIP3 product formation by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.48, ALogP 2.1, HBA 9, HBD 2, PSA 110.28, QED 0.7
Compound (SMILES): N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O
InChIKey: VZFNTNJRDFGPHL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase
Measurement: Ki > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 443.84, ALogP 0.63, HBA 7, HBD 5, PSA 147.15, QED 0.16
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: QLDFAHVPALXKAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of N-terminal GST-tagged human full length Erk2 by radiometric filter binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
InChIKey: FRZUSJCWOONEQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of N-terminal GST-tagged human full length Erk2 by radiometric filter binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Agonist activity at rat alpha4beta2 expressed in Xenopus oocytes at -60 mV holding potential by electrophysiology method
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: QSICSVCKHDCRGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.35, ALogP 1.8, HBA 7, HBD 3, PSA 138.44, QED 0.71
Compound (SMILES): CC(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: QYBCKBVSSSDGAB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 372.38, ALogP 2.04, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: CJHXBFSJXDUJHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 386.41, ALogP 2.43, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
InChIKey: HVSRNYNPOUFDNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.8, ALogP 2.72, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): c1ccc(N2CCN(CC3CCCCN3)C2)cc1
InChIKey: HVBAGGJDXDXSAY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Activity at histamine H1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.37, ALogP 1.91, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XGXDWBUGQKHTSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.41, ALogP 4.45, HBA 4, HBD 0, PSA 52.81, QED 0.78
Compound (SMILES): CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ZOCPXKXAOXQZSF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 376.43, ALogP 4.74, HBA 4, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12
InChIKey: RDFXBYJUHGEYHA-VOTSOKGWSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1
InChIKey: CNUCYIDHDPTDOD-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: WGVVIVGNBSSANI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLDAIRMYZMDRZ-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: RDPYDEGIIXRWPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: JCOKRGWZMBZKFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: RJIBTAMXAXHIAN-WAVHTBQISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
InChIKey: ULDXWLCXEDXJGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.48, ALogP 4.24, HBA 5, HBD 2, PSA 89.07, QED 0.47
Compound (SMILES): COc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: WQOILTGKQWQNPZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.29, ALogP 1.04, HBA 5, HBD 1, PSA 78.95, QED 0.66