lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: PUVRTZHKXWQOCX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 393.45, ALogP 4.9, HBA 4, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: QCQJNNNQFHHHJO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 379.42, ALogP 5.22, HBA 4, HBD 2, PSA 71.84, QED 0.45
Compound (SMILES): COc1cc(Cc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: XUIJYXWWCHQIJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.44, ALogP 2.78, HBA 8, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): CCC1(CC)Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: WEWHUBNHAHEDPL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 426, ALogP 4.61, HBA 3, HBD 0, PSA 26.79, QED 0.68
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCNC(C)=O)CC1
InChIKey: TYRMMHGVTGJEGA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 277.37, ALogP 0.95, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: NSKFZVRZALCZND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 265.31, ALogP 4.02, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): C/C=C/c1cncc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: BXAQXSDKYWJOFG-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.33, ALogP 3.97, HBA 2, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 226.28, ALogP 3.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: OTFOLBPJZMDYME-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.56, ALogP 2.18, HBA 6, HBD 5, PSA 106.09, QED 0.36
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3cccc(F)c3)nc12
InChIKey: SKBLLPVNHBODIG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 278.29, ALogP 3.3, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1O
InChIKey: VLZVIIYRNMWPSN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): CC1(C)Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: MRQPAQHCUBEBQD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine Receptor D4 was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YPJJGPAITLRMHR-GBGBWPTHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 949.12, ALogP 5.72, HBA 7, HBD 8, PSA 244.92, QED 0.03
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\N)C2CCCCC2)CC1
InChIKey: RTZMZOSPFYMPPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 344.5, ALogP 2.75, HBA 4, HBD 1, PSA 54.09, QED 0.64
Compound (SMILES): C=Cc1cncc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: WVSRYEGDATZAAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 253.3, ALogP 3.58, HBA 2, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): C=CCc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: NOUUHOHFFJKTMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 (COX-2) in human
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 266.34, ALogP 4.27, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): Cc1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: ALXPNNJIODXGCI-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.23, ALogP 0.65, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]ghrelin expressed in in LLC-PK1 cells incubated for 1 hr by gamma counting method
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N
InChIKey: DSBIJCMXAIKKKI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCCC2)CC1
InChIKey: HJFABTUBWNFTBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 345.49, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: AGOJNUPIGRPSJZ-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 510.68, ALogP 3.88, HBA 6, HBD 5, PSA 106.09, QED 0.29
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: WNJGCPAHOSJXNM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): CCN(CC)CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UJWFQKNVQJGDQI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.34, ALogP 4.06, HBA 6, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CC(SC1c2cccc(O)c2C(=O)c2c(O)cccc21)C(=O)O
InChIKey: AZILVXWVABGTDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.36, ALogP 2.94, HBA 5, HBD 3, PSA 94.83, QED 0.8
Compound (SMILES): CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: CLIUGFVSWUEMDX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.35, ALogP 3.48, HBA 4, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): COc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: KZHDFEYBWTZJGE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 487.41, ALogP 1.41, HBA 7, HBD 5, PSA 179.66, QED 0.23
Compound (SMILES): Cn1c(C(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CVOFRTRGRUZDMM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 529.34, ALogP 2.29, HBA 6, HBD 5, PSA 170.43, QED 0.14
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: LCSLDZZBWHBLFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.52, ALogP 5.2, HBA 11, HBD 1, PSA 167.06, QED 0.18
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: BZWQFQJYEATIKN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 582.72, ALogP 5.75, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): COC1=CC(=O)c2c(cc(C)c(C(C)=O)c2O)C1=O
InChIKey: SSHJHOVVYKCJJI-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity against papain using HPLC assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 260.24, ALogP 1.81, HBA 5, HBD 1, PSA 80.67, QED 0.82
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ncccc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: FYRCWIJBSJSDHG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 517.52, ALogP 4.55, HBA 12, HBD 2, PSA 182.75, QED 0.18
Compound (SMILES): CCOC(=O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: BKVBGLGJNNWYOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.39, ALogP 3.03, HBA 6, HBD 2, PSA 83.83, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: HAFSYIUXFNUVMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.44, ALogP 3.09, HBA 9, HBD 2, PSA 140.71, QED 0.27
Compound (SMILES): CCCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: XKQNIKKSISDLDS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Mus musculus
UniProt: P39655
Assay: Tested for inhibition of 12-LO (12-lipoxygenase) as an inhibitor of 12(S)-HETE biosynthesis in mouse epidermal homogenates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.38, ALogP 3.87, HBA 4, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UPBOZIZTMJKSPS-HMCKCBAOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of T-cell Protein Tyrosine Phosphatase (TCPTP)
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 765.81, ALogP 3.87, HBA 11, HBD 6, PSA 236.12, QED 0.08
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@@H](COCC(=O)NO)[C@@H]1CSc1ccccc1
InChIKey: HECCDGMGLZRKDV-XWUOBKMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 471.58, ALogP 1.64, HBA 6, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): CC(=O)Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: LJFRBCQBJFKUBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 302.34, ALogP 3.53, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: MVHJGGYPZDDBQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 260.3, ALogP 3.16, HBA 4, HBD 1, PSA 56.73, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: MVJGXHDGHVCSQW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.55, ALogP 5.12, HBA 10, HBD 2, PSA 150.51, QED 0.2
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(C)=O
InChIKey: RQANDSXESTWXAJ-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 546.53, ALogP 1.36, HBA 9, HBD 5, PSA 197.79, QED 0.16
Compound (SMILES): COc1cccc2c1O[C@H]1[C@@H](O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: IILIVCVVZSPCRP-QHERXFFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.44, ALogP 2.58, HBA 4, HBD 1, PSA 41.93, QED 0.93
Compound (SMILES): Cn1c(=O)c2nn(-c3ccccc3)cc2c2ccccc21
InChIKey: BWHJBMVFOYHLHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 275.31, ALogP 2.88, HBA 4, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): O=C(NCCN1CCCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: ALTXCOPWMUDTBZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 594.73, ALogP 5.98, HBA 4, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: UCNDRGGJCFHDEO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 580.7, ALogP 5.59, HBA 4, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: DDDKWJJIQKFHHH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 568.69, ALogP 5.36, HBA 4, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): O=C(NCc1ccc(F)cc1)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: HJSSHXVIZGRZSS-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 536.65, ALogP 3.89, HBA 6, HBD 5, PSA 106.09, QED 0.23
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccccc1
InChIKey: KLUFHTIGWLCRKK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.41, ALogP 4.83, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): c1ccc(CCNc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: CYSDHZJPDQKSJB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 5051 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 5.23, HBA 4, HBD 1, PSA 42.74, QED 0.46
Compound (SMILES): CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: JONYPUKQVRMTRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 437.52, ALogP 4.32, HBA 9, HBD 2, PSA 126.72, QED 0.27
Compound (SMILES): COc1cccc2c1O[C@H]1C(=O)CC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: OTEUCXIVYSDXSR-GKCIPKSASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 327.42, ALogP 2.79, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): O=C1CC[C@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-AGRHKRQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): Oc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: AXFIIVHPUHXMCS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): COC(=O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3cc(F)ccc3C)cc1)c1ccccc1C2
InChIKey: LCAJHIWAYHQYBE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 569.63, ALogP 4.98, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: HPRDHOSSXGIXHM-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 540.75, ALogP 4.91, HBA 6, HBD 5, PSA 106.09, QED 0.18
Compound (SMILES): COP(=O)(O)CC(NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)O
InChIKey: XQOHQQNCVBYDIT-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.44, ALogP 1.15, HBA 8, HBD 5, PSA 202.52, QED 0.2
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: JBZKRRIUKPZZGP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 597.8, ALogP 5.46, HBA 6, HBD 3, PSA 106.09, QED 0.11
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: YAHJIURYXALSGX-GPJHCHHRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.63, ALogP -0.87, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): C[C@]1(Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC1=O
InChIKey: HRGPVCMZQOXBLO-UJUOIFIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: RGMHDXJDLDUHAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 577.81, ALogP 5.19, HBA 6, HBD 3, PSA 106.09, QED 0.15
Compound (SMILES): O=C1CC[C@@H]2CN(CC3CC3)CC[C@@]23c2cccc(O)c2O[C@@H]13
InChIKey: XPJMFYKZWMSEIT-VMDGZTHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 313.4, ALogP 2.49, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCCn1c(=O)c2nn(-c3ccccc3)cc2c2ccccc21
InChIKey: DEJKPQRNRINUBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.37, ALogP 3.75, HBA 4, HBD 0, PSA 39.82, QED 0.58
Compound (SMILES): N=C(N)N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1
InChIKey: SSSXBBASYYVGCI-HSZRJFAPSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL2 (unknown origin) assessed as inhibition of binding to IL2 receptor alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 534.49, ALogP 3.64, HBA 4, HBD 5, PSA 139.99, QED 0.27
Compound (SMILES): Oc1cccc2c1O[C@H]1[C@H](O)CC[C@@H]3CN(CC4CC4)CC[C@@]231
InChIKey: KTXMLKWFHNEBJM-OLQIXAPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 315.41, ALogP 2.28, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)c2ccccc2)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: UIEOBDKGUBTJQD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 569.75, ALogP 4.77, HBA 6, HBD 3, PSA 106.09, QED 0.13
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCC4)CC3)Cc3ccccc32)cc1
InChIKey: MVPFSLAMRFZZRY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 594.73, ALogP 5.9, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK293 cells transfected to express human vasopressin V1a receptor
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): CN1CC[C@]23c4cccc(O)c4O[C@H]2C(=O)CC[C@H]3C1
InChIKey: FYULEOKOSVDLQX-HNHYXYPQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity against kappa opioid receptor was measured by using labeled ligand [3H]ethylketocyclazocine (1 nM) with 500 nM DADLE and 20 nM sufentanil
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 273.33, ALogP 1.71, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2ccc(Nc3ccccc3)nc21
InChIKey: FQUIMIMTKNYGHC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.28, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): Oc1nc2ccccc2c2cn(-c3cccc(F)c3)nc12
InChIKey: FYGVSEPWSDKUAY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 279.27, ALogP 3.42, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CN1CCN(CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: ALESBZWZJZPACS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.41, ALogP 3.96, HBA 6, HBD 1, PSA 53.4, QED 0.56
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: FRWGPQGSPMCODZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 529.34, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.1
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)CC21
InChIKey: YCHYFHOSGQABSW-MUMRKEEXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat CB1.
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZKUIGFKRPUCRRC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.45, ALogP 6.37, HBA 6, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): COc1ccc(Nc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: DFRMPGWCYUTILD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.3, ALogP 5.66, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N1
InChIKey: VTIVDGJRPYSBSH-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 564.64, ALogP -0.64, HBA 7, HBD 6, PSA 196.95, QED 0.28
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: YFXZEQULKBEFGO-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 566.66, ALogP -0.52, HBA 7, HBD 6, PSA 196.95, QED 0.26
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N1
InChIKey: MVRHQFUASVSYDB-CJRSTVEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NC2(Cc3ccccc3C2)C(=O)N1
InChIKey: YFKXNEKIMXIPLT-ZRBLBEILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 564.64, ALogP -0.94, HBA 7, HBD 7, PSA 205.74, QED 0.24
Compound (SMILES): Cc1ccccc1C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC1=O
InChIKey: ASBSMCWBIMOGPZ-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from rat brain membrane opioid receptor delta
Measurement: Ki = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 566.66, ALogP -0.56, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): Cn1c(Cc2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JNVHPQXRSAIPSE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CCCN(CCC)C1CCc2cc(OC)ccc2C1
InChIKey: SMAYDEMZELAUEB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCN(CC)CCCNc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: FGYHKGHRFWZNFE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.38, ALogP 5.05, HBA 5, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)c4c3CCC(=O)N4)cc2)CC1
InChIKey: CWGYJBGNFPFHHN-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 609.81, ALogP 4.8, HBA 7, HBD 6, PSA 135.19, QED 0.11
Compound (SMILES): O=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1
InChIKey: NIMADOZRRAVFFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 268.36, ALogP 3.14, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2ccc(N)nc21
InChIKey: XGSBUYIMMOCYTB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 320.18, ALogP 3.49, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2cc3nc(O)c(-c4c(Cl)cccc4Cl)cc3cn2)cc1
InChIKey: GVDMYBWNSNCDMN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.45, ALogP 7.16, HBA 6, HBD 2, PSA 70.51, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2ncccc2C1
InChIKey: YEYNJASJMPEAEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 232.37, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2nc(N)ccc2C1
InChIKey: QDXLLGQCGFUDMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 247.39, ALogP 2.64, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: WHPSRWXDXFWLHF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory activity against mouse PDGF beta receptor tyrosine kinase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.4, ALogP 5.53, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): CNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: GUSIEDDJDIMRDC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 409.47, ALogP 3.54, HBA 9, HBD 2, PSA 126.72, QED 0.33
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YXBRWTPSYYDWIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.53, ALogP 5.39, HBA 9, HBD 2, PSA 126.72, QED 0.2
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: IBNAPGSCYPCZRO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2
Compound (SMILES): Cn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LJWMMWDVXSIMLZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PMFIMEQVXBHDGJ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 525.38, ALogP 2.42, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as stimulation of intracellular calcium responses
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: CNGQSMFIQRDDKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 264.37, ALogP 3.31, HBA 2, HBD 0, PSA 8.17, QED 0.77
Compound (SMILES): C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: KUZDNSHRAHWGBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 336.55
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CCCN(CCC)C1CCc2nc(OC)ccc2C1
InChIKey: CQPLSAHLVMGWEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.4, ALogP 3.07, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCc2nc(N)sc2C1
InChIKey: ABRFKTAFRQVZBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 253.41, ALogP 2.7, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN(CCC)C1CCc2n[nH]cc2C1
InChIKey: GLKCCTUKWPNZKT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity is the ability to displace [3H]N-0437 from human Dopamine receptor D2 expressed in CHO-K1 cells
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 221.35, ALogP 2.39, HBA 2, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: YCFVMRRJBBQZHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 522.63, ALogP 3.64, HBA 11, HBD 2, PSA 139.19, QED 0.2
Compound (SMILES): N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: WHTUEKIFAXDIRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.41, ALogP 3.76, HBA 4, HBD 0, PSA 55.75, QED 0.81
Compound (SMILES): Ic1cccn1C1CCN(Cc2ccccc2)CC1
InChIKey: LZMIVAWAFVXKJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 366.25, ALogP 3.93, HBA 2, HBD 0, PSA 8.17, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: ZXWMHVSJDRFKHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.57, ALogP 5.12, HBA 9, HBD 2, PSA 126.72, QED 0.19
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cccc3ccccc23)ccc1O
InChIKey: DFVFXMJTCAPQTN-UDWIEESQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of ribonuclease H activity of HIV1 reverse transcriptase using as poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: LGKGAIBCFWVOCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 340.47, ALogP 4.73, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): c1ccc(CN2CCC(n3cccc3-c3cnco3)CC2)cc1
InChIKey: JTHXHSNJAJMWTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine receptor D2L expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MONOMEPHEGXJGU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 475.37, ALogP 1.54, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: NMIVJPRSJCLQCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human butryl cholinesterase.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.55, ALogP 4.51, HBA 10, HBD 2, PSA 139.61, QED 0.2