lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-RAF (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CDMGBJANTYXAIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human A549 cells assessed as measuring phosphorylated S6K1 level incubated for 2 hrs by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human A549 cells assessed as measuring phosphorylated S6K1 level incubated for 2 hrs by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 914.19, ALogP 6.18, HBA 13, HBD 3, PSA 195.43, QED 0.16
Compound (SMILES): Nc1nc2ccc(OCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: HLVWGYRGLULGIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.37, ALogP 3.7, HBA 7, HBD 1, PSA 91.47, QED 0.53
Compound (SMILES): C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChIKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2)
Measurement: IC50 = 2643 nM (pChEMBL 5.579999923706055)
Descriptors: MW 238.29, ALogP 1.35, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCCCc1nc2cnnc(O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZNDMLFMZBUHBMB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.45, ALogP 4.29, HBA 6, HBD 2, PSA 101.13, QED 0.48
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC3)C(=O)N(C)C2CCCC2)cc1
InChIKey: VYPFJVYVLHXXNE-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.67, ALogP 4.1, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Oc1c(-c2ccco2)nnc2nc3ccccc3n12
InChIKey: JMXFJDUFWZQJCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](CC#Cc2ccc(NC)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: VNEQUOUVFXAVMH-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.66, ALogP 4.17, HBA 4, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: AALNCHNFTKRFEL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 276.3, ALogP 3.59, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12
InChIKey: NFPMWVSRTRIRJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 282.33, ALogP 2.31, HBA 6, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1
InChIKey: CIQGQJWQZMKOMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.27, ALogP 2.36, HBA 6, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1O
InChIKey: OASBIGBNMZTLBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 294.27, ALogP 2.06, HBA 7, HBD 3, PSA 103.77, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(C(=N)NN)c1)C(c1ccccc1)c1ccccc1
InChIKey: JKSINGQSEHHBRE-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Clc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)c1
InChIKey: YVOSGVTYMLFWSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: XVPRVMIFXXOEFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Ability to displace [3H]spiperone radioligand from cloned human Dopamine receptor D4 in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): c1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: SIQBEWSXHPNKMH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.39, ALogP 2.66, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: HFEANGBCVOPJFK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of purified Platelet-derived growth factor receptor beta kinase activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.35, HBA 4, HBD 2, PSA 78.19, QED 0.32
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CN(C(=O)[C@H](CC#Cc1cnc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: VTUIWVGOTVROBL-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.59, ALogP 2.7, HBA 6, HBD 2, PSA 118.28, QED 0.53
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: WNIPBGJWMANRGA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibitory concentration of compound against thromboxane A2 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.51, ALogP 3.52, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIKey: APOMSSAGEAOUGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): COc1cccc(Nc2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: IPTABXRPAJPAEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.34, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12
InChIKey: YUHUCHUOJJIJPC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Oc1c(-c2ccsc2)nnc2nc3ccccc3n12
InChIKey: AUBOCXZLRUANFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from adenosine A1 receptors was determined in bovine cortical membranes
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): COc1cccc(Nc2ccc(NC(=O)C(C)C)cc2)c1
InChIKey: FBZPQPGINZCQCF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 284.36, ALogP 4.03, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)o3)nn12
InChIKey: QGBHBAZUMLQTSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for Adenosine A2A receptor from rat striatal membranes using [3H]-CGH 21680
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 364.59, ALogP 3.54, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): CS(=O)(=O)O.Nc1nc2ccc(Cl)cc2c2nc(-c3ccoc3)nn12
InChIKey: JMWHJOLACGDSIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)ccc1CN
InChIKey: DQUOVYSIYIOGBC-XTEPFMGCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.71, ALogP 2.81, HBA 5, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)c(N)c1)C(c1ccccc1)c1ccccc1
InChIKey: WAFBSFYQSVKSCU-AHKZPQOWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 549.7, ALogP 2.08, HBA 6, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): CNC(=O)NCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
InChIKey: XFSACCJFAMMBAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.48, ALogP -0.67, HBA 10, HBD 6, PSA 214.37, QED 0.24
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CS(=O)(=O)O.Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: PQEASSIWDQCILC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 285.69, ALogP 2.77, HBA 6, HBD 1, PSA 82.24, QED 0.58
Compound (SMILES): OCCNc1ncnc2c1ncn2Cc1ccccc1
InChIKey: ZOVSVHTVIDXQPS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 269.31, ALogP 1.28, HBA 6, HBD 2, PSA 75.86, QED 0.73
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
InChIKey: HTZRESPUOXRHMK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): CCC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
InChIKey: XBZLMCBSXYHECZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 270.33, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): COc1cccc(Nc2ccc(NC(C)=O)cc2)c1
InChIKey: ZUYZMRNQSDMJOB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 256.31, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1
InChIKey: USJGWEUTGWIYFM-XUZZJYLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CNc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VCXJUUAJJHBHKG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 299.72, ALogP 3.23, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity by displacement of [3H]Ro-151788 from recombinant human gamma-aminobutyric-acid A receptor alpha3,beta3,gamma2 stably expressed in L cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GDGNUENLKMKSGL-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 540.47, ALogP 2.05, HBA 5, HBD 4, PSA 145.45, QED 0.28
Compound (SMILES): Cc1nnc2nc3ccccc3n2c1O
InChIKey: GNNPHQOGHVIDIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 200.2, ALogP 1.29, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): Oc1c(-c2ccccc2)nnc2nc3ccccc3n12
InChIKey: FAHYFNIQRUEYFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-PKOBYXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro for the inhibition of thrombin
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): CCCCC/C=C/C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: YZXBAPSDXZZRGB-QGDKPUJISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity was determined by displacement of 20 nM [3H]- thiazolidinedione from 4 nM biotinylated human peroxisome proliferator-activated receptor (PPAR gamma) ligand binding domain
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.47, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): OCCNc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: WHJVJQUJYOIRNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.75, ALogP 2.6, HBA 7, HBD 2, PSA 88.48, QED 0.6
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccccc1
InChIKey: MRHCSNNEUHXNIC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 1.46, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): CS(=O)(=O)O.Cn1c(=N)n2nc(-c3ccco3)nc2c2ccccc21
InChIKey: ANOCUVGOAQCHOV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 265.28, ALogP 1.96, HBA 6, HBD 1, PSA 72.11, QED 0.57
Compound (SMILES): Oc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XEVZWKHGVYHGAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Ic1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: OPMVQDXWBONTGB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.28, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SGWVLOCBQLQWQV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 2.95, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): c1ccn2ncc(CN3CCN(C4CCCCC4)CC3)c2c1
InChIKey: IIRGAHOMCLTQPR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 298.43, ALogP 2.78, HBA 4, HBD 0, PSA 23.78, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1
InChIKey: XQIPQCHREHNRDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.86, ALogP 3.75, HBA 4, HBD 0, PSA 22.08, QED 0.73
Compound (SMILES): CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: ZABVPBHKTKEJLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated as inhibition constant for dopamine D-2 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 323.87, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: QJZCQIBNRADVSW-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.57, ALogP 2.43, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(C3CCCO3)nn12
InChIKey: BVFLWFQFKAPQFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 289.73, ALogP 2.36, HBA 6, HBD 1, PSA 78.33, QED 0.74
Compound (SMILES): CS(=O)(=O)O.Nc1nc2ccc(Cl)cc2c2nc(-c3ccc[nH]3)nn12
InChIKey: NODQXYYLENOLCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.71, ALogP 2.51, HBA 5, HBD 2, PSA 84.89, QED 0.56
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): CS(=O)(=O)O.Nc1nc2ccc(Cl)cc2c2nc(-c3cccs3)nn12
InChIKey: IKFUIBMJBLGLJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 301.76, ALogP 3.24, HBA 6, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-RZXUBOOQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-ZDUSSCGKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1cc(-c2c(F)cc3c(=O)ccn(C4CC4)c3c2F)cc(C)n1
InChIKey: AMOGCMAVQDCNND-UHFFFAOYSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of calf thymus DNA/ethidium bromide complex formation.
Measurement: EC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 326.35, ALogP 4.29, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCCC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1
InChIKey: NQUDJLRSETYURD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 298.39, ALogP 4.2, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: BVBSIKVGKADAAB-YDAXCOIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 855.96, ALogP 5.78, HBA 8, HBD 6, PSA 190.36, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WNSZHTAQLGVRHC-UWXQCODUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 846.81, ALogP 6.67, HBA 6, HBD 7, PSA 169.4, QED 0.03
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)s1)C(c1ccccc1)c1ccccc1
InChIKey: DQLWOCINKAJARJ-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): Oc1cccc(C2=CCCN3CCCCC23)c1
InChIKey: UTPPZLWOQNHIMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 229.32, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IFVAHIKNRDQTNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 901.57 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.51, ALogP 5.27, HBA 5, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): NC(CCN[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1)C(=O)O
InChIKey: LUVNXTSNCPCXQE-DZOWNJMZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 863.79, ALogP 5.75, HBA 8, HBD 7, PSA 182.85, QED 0.05
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CNC4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: KERHFSAJXXAEGS-ZAQUEYBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 803.98, ALogP 5.46, HBA 7, HBD 7, PSA 189.92, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: YQWMSSSNZMXRPP-YDAXCOIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 789.96, ALogP 5.02, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): Oc1cccc(C2CCCN3CCCC23)c1
InChIKey: WOXUXMJHVREOKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 217.31, ALogP 2.73, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Oc1cccc([C@@H]2CCCN3CCCC23)c1
InChIKey: WOXUXMJHVREOKX-LSLKUGRBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 217.31, ALogP 2.73, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)cc1)C(c1ccccc1)c1ccccc1
InChIKey: YYPOIMPOOOIGKK-AZGAKELHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 562.7, ALogP 1.83, HBA 6, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCO
InChIKey: KMKKLXMLBOQSCV-UHFFFAOYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against Selectin P IgG chimera binding to HL-60 cells, by binding to Selectin P
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.68, ALogP 6.53, HBA 2, HBD 2, PSA 49.33, QED 0.17
Compound (SMILES): CCCN(CCc1ccsc1)C1CCc2c(O)cccc2C1
InChIKey: RHRKSVACMIQFDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCC(=O)c1c(O)cc(CCCCCCCC)oc1=O
InChIKey: NLATVPVYSKNDRM-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Evaluated for inhibition of the human sputum elastase (HSE)
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.53, ALogP 6.18, HBA 4, HBD 1, PSA 67.51, QED 0.3
Compound (SMILES): CCCCCCCC(=O)c1c(O)cc(CCCCCCC)oc1=O
InChIKey: UXMFHBGEDUHLJO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Evaluated for inhibition of the human sputum elastase (HSE)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.47, ALogP 5.4, HBA 4, HBD 1, PSA 67.51, QED 0.39
Compound (SMILES): CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UQMOAGGBXALCSZ-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 477.63, ALogP 1.47, HBA 5, HBD 4, PSA 145.45, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(=N)NN)cs1)C(c1ccccc1)c1ccccc1
InChIKey: BNTOZARIFVQNCD-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): Oc1c(-c2cccc(Cl)c2)cnc2ccccc12
InChIKey: UIHKBJZDQJFFDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c(O)cc(OC)cc21
InChIKey: CXCSYLLGUQWHHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 373.79, ALogP 3.21, HBA 6, HBD 1, PSA 77.76, QED 0.71
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2cccc(OC)c2)cc1
InChIKey: YAJCTPBNRCUYLP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 283.37, ALogP 4.02, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: TVTAJKGLDXBFHL-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.62, ALogP 3.41, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-BQZFVAJISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CCOC(=O)C(CNC(=O)N(CCCl)N=O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: KHWUGOHXKYVAOY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 574, ALogP 0.81, HBA 13, HBD 4, PSA 224.01, QED 0.1
Compound (SMILES): CCOC(=O)C(CNC(=O)N(C)N=O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: NPEMCPPPCDAXSC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: In vitro inhibitory activity against Dihydrofolate reductase in L1210 cell in mice
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 525.53, ALogP 0.2, HBA 13, HBD 4, PSA 224.01, QED 0.16
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)s1)C(c1ccccc1)c1ccccc1
InChIKey: CRPPBRFZGAUWJM-XUZZJYLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 553.71, ALogP 2.39, HBA 6, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: SJIGBLXECWIEFM-AZGAKELHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 547.68, ALogP 2.33, HBA 5, HBD 4, PSA 145.45, QED 0.23
Compound (SMILES): CCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCC)oc1=O
InChIKey: FFXYZCMDXPBYIG-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Evaluated for inhibition of the human sputum elastase (HSE)
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.58, ALogP 6.96, HBA 4, HBD 1, PSA 67.51, QED 0.23
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
InChIKey: ZUYOUPIMWZZNEX-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.6, ALogP 1.08, HBA 5, HBD 4, PSA 145.45, QED 0.34
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1
InChIKey: JHORELGKNODOKT-UKILVPOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ZPDICRPCOSQEDS-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against human thrombin
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 493.63, ALogP 2.92, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(CCc3ccccc3)c2c1
InChIKey: YEELQJLZRMCLAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.88, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1
InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 84410 nM (pChEMBL 4.070000171661377)
Descriptors: MW 208.26, ALogP 3.58, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): Oc1cccc([C@H]2CCCN3CCCC23)c1
InChIKey: WOXUXMJHVREOKX-KWCCSABGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]N-0437 binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 217.31, ALogP 2.73, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1
InChIKey: BIGFAABVAZSDBH-UWXQCODUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro antagonist activity against Thrombin induced gel-filtered platelet (GFP) aggregation at 0.15 nM.
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 759.93, ALogP 5.22, HBA 6, HBD 7, PSA 169.4, QED 0.04
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)nc1)C(c1ccccc1)c1ccccc1
InChIKey: PDQQHLCNDQIUPL-AZGAKELHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.67, ALogP 1.9, HBA 6, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): CCOC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1
InChIKey: WPTMRDBMPALNFH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 300.36, ALogP 4.03, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COc1cccc(N(C)c2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: CAJOTWJRWHHFGR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards human melatonin receptor type 1A
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.37, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.91