lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(Cl)cc3)cs2)c1C(F)(F)F
InChIKey: KOWXUWCQUZURQH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.96, ALogP 5.13, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)cc2)no1
InChIKey: PKVBLMYLERPGLI-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 614.33, ALogP 2.66, HBA 7, HBD 4, PSA 163.88, QED 0.2
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of ADP-induced aggregation preincubated for 5 mins followed by ADP addition by turbidimetric analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: MBOSUCSWTKOBGG-UHFFFAOYSA-L
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): COC(=O)c1ccc(NCc2cc(O)ccc2O)cc1O
InChIKey: UKKCCABWWBKWOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12
InChIKey: PMISIOUALHNLES-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 305.26, ALogP 3.35, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): C=Cn1nnc(C2=CCCN(C)C2)n1
InChIKey: UDJLPNPMOSITJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 191.24, ALogP 0.49, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): C#CCn1ncc(C2=CCCN(C)C2)n1
InChIKey: ZIOYYYDQFDTYAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 202.26, ALogP 0.63, HBA 4, HBD 0, PSA 33.95, QED 0.66
Compound (SMILES): C=CCOc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1OC
InChIKey: LWNAOGRCAPCYPN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 323.35, ALogP 2.9, HBA 4, HBD 2, PSA 90.23, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C(F)(F)F)c(F)c3)oc2O)c(C(=O)O)c1
InChIKey: IWGBHHQXQBSNHT-ZNLRHDTNSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 451.33, ALogP 4.61, HBA 6, HBD 3, PSA 125.02, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)cc2)no1
InChIKey: ZPQPAIMZJIHQMX-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 522.88, ALogP 2.71, HBA 7, HBD 4, PSA 163.88, QED 0.29
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)N1CCOCC1
InChIKey: FLFBCKMXGDATMM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.48, ALogP 0.04, HBA 5, HBD 3, PSA 116.84, QED 0.49
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1cnccn1
InChIKey: HDJUEANOIWSJBJ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.45, ALogP 0.22, HBA 6, HBD 3, PSA 130.15, QED 0.5
Compound (SMILES): COC(=O)c1cc(NCc2ccc(O)cc2)ccc1O
InChIKey: RAKXZEPZIPBXBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): CCN1CCC=C(c2nnn(CC)n2)C1
InChIKey: RYUSRFZDDKHDHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 207.28, ALogP 0.8, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): Cc1ccc(/N=C/c2nc(-c3ccc(C(F)(F)F)cc3)oc2O)c(C(=O)O)c1
InChIKey: JMPPTGUZUZEAGZ-NUGSKGIGSA-N
Target: Holo-[acyl-carrier-protein] synthase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96618
Assay: In vitro inhibitory activity against Holo-[acyl-carrier-protein] synthase was determined using Bacillus subtilis GST-Acp-HTRFassay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 390.32, ALogP 4.82, HBA 5, HBD 2, PSA 95.92, QED 0.62
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-]
InChIKey: TXMXHIVKIUHZFM-YKWNPASPSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: Antagonist activity at rat P2X1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 718.27, ALogP -0.89, HBA 20, HBD 5, PSA 386.55, QED 0.11
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): COC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1OC
InChIKey: LUMHRPARGWISGD-RQZCQDPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 2.64, HBA 6, HBD 2, PSA 88.35, QED 0.51
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: PMPMASVQVLNSMI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 511.62, ALogP 3.03, HBA 6, HBD 4, PSA 133.83, QED 0.29
Compound (SMILES): CCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: VQNGZSCTEVDVAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.47, ALogP 5.45, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: PADRKBFCCOWJKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for radioligand [3H]cocaine displacement from dopamine transporter in rat forebrain
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 245.39, ALogP 4.28, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCNCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: LERGQFAABXNVDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.31
Compound (SMILES): O=C1c2c(O)cccc2C(=Cc2ccc(O)c(O)c2)c2cccc(O)c21
InChIKey: HAOIGARVPBUDHU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.34, ALogP 3.64, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1O
InChIKey: MJFFXOLVMPBDIF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.29, ALogP 2.04, HBA 4, HBD 3, PSA 101.23, QED 0.68
Compound (SMILES): CCC(C)(O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: PESFADVCQDQRNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.5, ALogP 4.11, HBA 6, HBD 2, PSA 75.86, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2cccc(Cl)c2)no1
InChIKey: HTWNQOJKTHDFKD-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 522.88, ALogP 2.71, HBA 7, HBD 4, PSA 163.88, QED 0.29
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human platelet P2Y1 receptor assessed as inhibition of ADP-induced increase in cytosolic calcium level by FLUO-4 staining based flow cytometric analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(Cl)c3)nc12
InChIKey: NUYFNUBBSVEPHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3Cl)nc12
InChIKey: AYRAPASYSZECEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3CO)nc12
InChIKey: UZFHXNFVLKUHQQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 267.29, ALogP 1.82, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): COC(=O)c1cc(NCc2cccc(O)c2)ccc1O
InChIKey: DZDBQPDXTQKHAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): COC(=O)c1cc(NCc2ccccc2O)ccc1O
InChIKey: GIAGGFBJOMQPDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): CN1CCC=C(c2nnnn2C)C1
InChIKey: INOQPVRNJBTWPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 179.23, ALogP -0.07, HBA 5, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): CC1C=C(c2nnn(C)n2)CNC1
InChIKey: VDKYAJOVAIFMAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 179.23, ALogP -0.17, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): CC1=C(c2nnn(C)n2)CNCC1
InChIKey: WBZAIKDYRNBSDX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 179.23, ALogP -0.02, HBA 5, HBD 1, PSA 55.63, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Br)c2)no1
InChIKey: SNNBVQCDFCRWJX-BUXKBTBVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 693.23, ALogP 3.42, HBA 7, HBD 4, PSA 163.88, QED 0.18
Compound (SMILES): C=CCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc2OC)c2cc(C(=O)NCC3CCCC3)ccc21
InChIKey: VMKCSXLJAWWEGK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 599.75, ALogP 5.77, HBA 6, HBD 2, PSA 106.5, QED 0.21
Compound (SMILES): CCC(CC)CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2Cc1ccccc1
InChIKey: XFQXJXZINVUDHQ-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity to the leukotriene receptor (LTD4) from guinea pig lung parenchymal membranes assayed using [3H]LTD4 as radioligand
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 651.83, ALogP 6.88, HBA 6, HBD 2, PSA 106.5, QED 0.14
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(I)c(Cl)c2)no1
InChIKey: HHPAPZPVHPJYFW-BUXKBTBVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 648.78, ALogP 3.31, HBA 7, HBD 4, PSA 163.88, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Cl)c(Br)c2)no1
InChIKey: OGLXRPDNTVQARA-BUXKBTBVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 601.78, ALogP 3.47, HBA 7, HBD 4, PSA 163.88, QED 0.25
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)c(Br)c2)no1
InChIKey: NSKPEPQEMBPVKD-BUXKBTBVSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 646.23, ALogP 3.58, HBA 7, HBD 4, PSA 163.88, QED 0.24
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCO)nc21
InChIKey: FEEMBKYCJICMHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 335.41, ALogP 2.75, HBA 6, HBD 2, PSA 75.86, QED 0.7
Compound (SMILES): COc1cc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc(OC)c1OC
InChIKey: DVXVFWVHRDWMGV-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 502.48, ALogP 4.52, HBA 9, HBD 2, PSA 128.57, QED 0.34
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
InChIKey: HUXFXXWYIRBVJR-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 415.6, ALogP 4.65, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CC(C)NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: VSIDLKKJBKGECQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.33
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)/C=C/c2ccccc2)c2cccc(O)c21
InChIKey: OHOVLBYFGZHAMC-OUKQBFOZSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.38, ALogP 4.06, HBA 4, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(NCCCNC1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.O=C(O)C(=O)O
InChIKey: IPXNVDJUCWJVBQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.55, ALogP 6.08, HBA 6, HBD 2, PSA 71.84, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(C(F)(F)F)cc2)no1
InChIKey: YAHVNVAURPCRLK-OALUTQOASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.43, ALogP 2.05, HBA 8, HBD 5, PSA 184.11, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc3ccccc3c2)no1
InChIKey: UFTIYCGIXVQLSR-GOTSBHOMSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 554.5, ALogP 2.18, HBA 8, HBD 5, PSA 184.11, QED 0.17
Compound (SMILES): CCC(O)CCc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: KICDMNVNNBMFEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.47, ALogP 3.72, HBA 6, HBD 2, PSA 75.86, QED 0.65
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(CCC(C)(O)c3ccccc3)nc21
InChIKey: YEOFIKDAODTCHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.54, ALogP 4.86, HBA 6, HBD 2, PSA 75.86, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(/C=C/CCCO)nc21
InChIKey: MNVIEGNDCWOCAR-YRNVUSSQSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 3.81, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2cccc(O)c21
InChIKey: VIGFACAVDTVYPO-FMIVXFBMSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.37, ALogP 3.96, HBA 6, HBD 2, PSA 117.74, QED 0.39
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NCC(O)c3ccccc3)nc21
InChIKey: UHNMGPMUDCVDGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.5, ALogP 4.16, HBA 7, HBD 3, PSA 87.89, QED 0.41
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2O)ccc1O
InChIKey: WSUKEAJMTLBGAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.26, ALogP 2.41, HBA 4, HBD 4, PSA 89.79, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(C)cc2)no1
InChIKey: ZFIMFIDALKQRDO-YWZLYKJASA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 502.46, ALogP 2.36, HBA 7, HBD 4, PSA 163.88, QED 0.3
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC)CC(=O)N(CCCc1ccccc1)CC(N)=O)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: OGYJKHULVGVENQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of binding to human ZAP-70 SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 791.93, ALogP 4.53, HBA 6, HBD 3, PSA 181.86, QED 0.08
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccco1
InChIKey: LPIGFPBIPKWMAQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.43, ALogP 1.02, HBA 5, HBD 3, PSA 117.51, QED 0.54
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: GPBVKHGLFLZPRW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.66, ALogP 2.02, HBA 7, HBD 3, PSA 126.07, QED 0.24
Compound (SMILES): CC(C)[Si](OCc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1)(C(C)C)C(C)C
InChIKey: FDPOAYXCTKRPRX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 423.63
Compound (SMILES): CC(N)Cc1cc(O)c(O)cc1N
InChIKey: PATKONGWKTXWGG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 182.22, ALogP 0.57, HBA 4, HBD 4, PSA 92.5, QED 0.31
Compound (SMILES): CC(N)Cc1cc(N)c(O)cc1O
InChIKey: PSMUOMKJPAJKEZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 182.22, ALogP 0.57, HBA 4, HBD 4, PSA 92.5, QED 0.31
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCCCO)nc21
InChIKey: OEZBYCKLUKJNDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.47, ALogP 3.53, HBA 6, HBD 2, PSA 75.86, QED 0.5
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCO)nc21
InChIKey: DYVKPUCWDATGRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 321.38, ALogP 2.36, HBA 6, HBD 2, PSA 75.86, QED 0.72
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC
InChIKey: VPUYRFKIVDMDKL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 391.47, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F
InChIKey: FFGHWNROQYNCDG-AJNGGQMLSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNI1
Assay: Binding affinity against human Elastase
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.54, ALogP 1.67, HBA 6, HBD 3, PSA 133.91, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(F)cc2)no1
InChIKey: NFZFUUFQBYGFSH-DJJJIMSYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 506.43, ALogP 2.2, HBA 7, HBD 4, PSA 163.88, QED 0.3
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: VQYAUQQZKIBVFS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 627.66, ALogP 4.49, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IAIIFNKYOCEUDZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 649.61, ALogP 4.17, HBA 6, HBD 4, PSA 133.83, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(N(C)C)cc1
InChIKey: BOYYJGURIUGTOY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 602.73, ALogP 3.54, HBA 7, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: ZTHSETGUYKRPPC-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 559.66, ALogP 3.47, HBA 6, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1OC
InChIKey: RNZTZLFUUAUBOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 303.31, ALogP 2.51, HBA 6, HBD 3, PSA 88.02, QED 0.58
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)c1
InChIKey: BCLNDDOCALUAHU-VAWYXSNFSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.4, ALogP 4.07, HBA 5, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2ccc(O)c(O)c2)c2cccc(O)c21
InChIKey: WLJMSLDCWDONHA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.36, ALogP 3, HBA 6, HBD 4, PSA 115.06, QED 0.52
Compound (SMILES): O=C1c2c(O)cccc2C(C(=O)Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21
InChIKey: HYUVUMMAOVZCFV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.36, ALogP 2.7, HBA 7, HBD 5, PSA 135.29, QED 0.43
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(CCCCCO)nc21
InChIKey: OLXQGZHFOHJWKE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.47, ALogP 3.72, HBA 6, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCCCF)c(C(C)(C)C)c1
InChIKey: CRBSWWGXRMKHJV-PICNROBXSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 430.59, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: BWVWYJNVUWUHAQ-XDHFRCMDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 434.55, ALogP 7.35, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCn1nnc(C2=CCCN(C)C2)n1
InChIKey: RNMOMKCRCIRYCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 193.25, ALogP 0.41, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1cccnc1
InChIKey: IBEAJSQPIKDSAN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.46, ALogP 0.83, HBA 5, HBD 3, PSA 117.26, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: LGNNIGBLCRQBLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 309.33, ALogP 2.51, HBA 4, HBD 2, PSA 98.07, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc4c(c3)OCO4)nc12
InChIKey: XNPUYQMSDJUKGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 281.27, ALogP 2.06, HBA 4, HBD 2, PSA 90.23, QED 0.75
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCCO)nc21
InChIKey: IRWBBQZDHXNULE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.44, ALogP 3.14, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1cccn1C
InChIKey: PJJKGPCXAZFMMA-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 484.6, ALogP 2.49, HBA 6, HBD 3, PSA 118.53, QED 0.38
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: MRMDMJWTKTVMPI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 557.69, ALogP 3.66, HBA 5, HBD 4, PSA 124.6, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1CC[C@@H](n2nc3c4cc(F)c(-c5cc(C)nc(C)c5)c(F)c4n(C4CC4)cc-3c2=O)CC1
InChIKey: DLOSKVIMPOPFJN-PUZFROQSSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 505.57, ALogP 5.21, HBA 6, HBD 1, PSA 81.81, QED 0.41
Compound (SMILES): CC(N)Cc1cc(O)c(N)cc1O
InChIKey: ZGIUXHIVYLIJLG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Non competitive inhibition of uptake of norepinephrine
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 182.22, ALogP 0.57, HBA 4, HBD 4, PSA 92.5, QED 0.31
Compound (SMILES): NCCc1cc(O)c(O)cc1N
InChIKey: JOMLIKNXFZFNRZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 168.2, ALogP 0.18, HBA 4, HBD 4, PSA 92.5, QED 0.29
Compound (SMILES): N=C(N)NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F.O=[N+]([O-])O
InChIKey: BPZCSOGOAFQXPR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 505.45, ALogP 3.64, HBA 6, HBD 4, PSA 121.71, QED 0.17
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)ccc43)CC2)nc2c1cnn2CC=C
InChIKey: CZJRRJCNKAXFMM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.72, ALogP 5.11, HBA 8, HBD 2, PSA 80.13, QED 0.27
Compound (SMILES): C=CCNc1nc(N2CCC(NCC3c4ccccc4CCc4cc(OC)ccc43)CC2)nc2c1ncn2CC=C
InChIKey: WOHJCXPNXCFQAN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02485
Assay: Inhibition of [3H]D-888 binding to L-type [Ca2+] channel of membranes from rat skeletal muscle
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.72, ALogP 5.11, HBA 8, HBD 2, PSA 80.13, QED 0.27
Compound (SMILES): COC(=O)c1cccc(NCc2cc(O)ccc2O)c1
InChIKey: HTWAXGHCHPIQLQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.29, ALogP 2.5, HBA 5, HBD 3, PSA 78.79, QED 0.59
Compound (SMILES): O=C(NCCCN1CCCCC1)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: OIGDXAKQNTUARS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.53, ALogP 5.64, HBA 6, HBD 1, PSA 63.05, QED 0.32
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIKey: BCRUIWHBJPICOM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 296.78, ALogP 2.85, HBA 5, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1C(F)(F)F
InChIKey: PJLQVCQPLCNSLZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1) from guinea pig taenia coli
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIKey: RVXMOCIUWSHBTG-BSDMPFPKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 436.51, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(CO)cc3)nc12
InChIKey: ZATXFBUSDJEEOC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 267.29, ALogP 1.82, HBA 3, HBD 3, PSA 92, QED 0.68
Compound (SMILES): CCCCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: IJWYETULEOLNIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.51, ALogP 3.98, HBA 7, HBD 3, PSA 87.89, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1
InChIKey: RMOMJDZNOXKMFY-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.36, ALogP 2.21, HBA 6, HBD 0, PSA 60.25, QED 0.81
Compound (SMILES): CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1
InChIKey: ZXFMPWBMCUITTN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.99, ALogP 6.38, HBA 5, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1)c1ccccc1
InChIKey: OZDKPVJHMBQMMC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of hormone sensitive lipase (HSL).
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.92, ALogP 5.21, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccnc1
InChIKey: LKJAJQNXOPUHBI-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 485.59, ALogP 2.19, HBA 7, HBD 3, PSA 131.42, QED 0.28
Compound (SMILES): N#CCNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NCC(=O)O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ZMYUVMXCSCTAQG-IHIHPJAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 689.77, ALogP 3.14, HBA 7, HBD 5, PSA 183.3, QED 0.13
Compound (SMILES): C=CCn1ncc(C2CCCNC2)n1
InChIKey: WUDWCZHMLGCBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepine binding on rat brain homogenate.
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 192.27, ALogP 0.93, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VRIJNWCRRYVMEO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of the cysteine protease human Calpain 1
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.59, ALogP 2.95, HBA 4, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): CC(/C=C/c1ccccc1-c1cc(C(C)C)cc(C(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: CYIQJMUSSBGDPA-RJXLRZCOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 428.52, ALogP 7.29, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)F)CCC1)=C\C(=O)O
InChIKey: ASAHJGAFFOJUCI-BSDMPFPKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05343
Assay: Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 418.52, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)c1cccc(/N=C/c2cc(O)ccc2O)c1
InChIKey: VULKLJVTDOSAHQ-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.25, ALogP 2.55, HBA 4, HBD 3, PSA 90.12, QED 0.58
Compound (SMILES): COC(=O)c1cc(/N=C/c2ccc(O)cc2)ccc1O
InChIKey: YUSUDOLPKIGXMY-CXUHLZMHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in EGF-receptor expressing ER22 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.27, ALogP 2.64, HBA 5, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): NCCc1cc(O)c(N)cc1O
InChIKey: RSBNOZFUFIGWRG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Evaluated for the Competitive inhibition of uptake of norepinephrine
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 168.2, ALogP 0.18, HBA 4, HBD 4, PSA 92.5, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(C)cc2)no1
InChIKey: KRWYKNGWCCKFER-SFTDATJTSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity against SH2 domain of Zeta-chain (TCR) associated protein kinase 70 kDa
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 559.52, ALogP 1.61, HBA 8, HBD 5, PSA 206.97, QED 0.19
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NRTRTGUHADDPRO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 519.52, ALogP 5.5, HBA 6, HBD 1, PSA 63.05, QED 0.3