lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FUQOTYRCMBZFOL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)cnc2n1
InChIKey: BWEWHULNTMEGEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 334.41, ALogP 3.03, HBA 7, HBD 2, PSA 103.6, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: CEMCPAAFDOVLDW-FQEVSTJZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.47, ALogP 4.35, HBA 4, HBD 2, PSA 80.42, QED 0.61
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc(F)cc1
InChIKey: CTOFTIHCFWFYJM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.31, ALogP 1.81, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-RBZQAINGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki > 2823 nM (pChEMBL 5.548999786376953)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: CIPFCGZLFXVXBG-CNWJWELYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)CC2)cc1
InChIKey: HFLBVHGFPPEJBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.39, ALogP 3.24, HBA 4, HBD 0, PSA 60.44, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)ccn3)C(=O)CC2)cc1
InChIKey: DUFCCGCFKPQHHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccccc1Cl
InChIKey: LTYXEXVNWGIXBV-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 472.77, ALogP 5.44, HBA 2, HBD 1, PSA 57.61, QED 0.5
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1
InChIKey: QHNMEYRLLYBYGG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested for the Inhibition of the catalytic activity of human Thrombin at 25 degree C and pH 7.5.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.45, ALogP 3.37, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1
InChIKey: ADQRRYKWKYEEDF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.89, ALogP 4.03, HBA 5, HBD 2, PSA 80.32, QED 0.55
Compound (SMILES): CC(CC(C)C(=O)N1c2ccccc2CC1C(=O)O)C(=O)O
InChIKey: QYGJWRUSSRDNLQ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.33, ALogP 1.78, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1cccc([N+](=O)[O-])c1
InChIKey: MVPKEMFRHCJQBS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 321.36, ALogP 2.41, HBA 7, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): Nc1nc(O)c2c(n1)NCC(CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: SWTBYGDYFNKVAR-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of the GAR transformylase in MOLT-4 human leukemia cells
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 458.48, ALogP 1.04, HBA 9, HBD 7, PSA 199.79, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CASBZFCFDPGIIB-VHBDJONYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1528.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LEOOYGZIPCAMDR-UAJYPUKQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1529.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BRVWVZJLUPHDEY-ZKVIZJJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1600.94
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1
InChIKey: PWPSMWQEJAVBDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: RUABXPJGODIKDI-NRFANRHFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C RNA dependent RNA polymerase Nonstructural protein 5B activity.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 507.21, ALogP 6.09, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): O=C(O)CCCC(=O)N1CCC[C@H]1C(=O)O
InChIKey: JPQDCFVLHOKHOW-ZETCQYMHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 229.23, ALogP 0.32, HBA 3, HBD 2, PSA 94.91, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)C(=O)CC2)cc1
InChIKey: ZQNACYCKMYUNKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: NWHQVSLALRZRQM-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki = 2572 nM (pChEMBL 5.590000152587891)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Br)ccn3)C(=O)CC2)cc1
InChIKey: NQQVUZZJFPIUBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 392.27, ALogP 3.52, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): COc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: FWFHWFAJGILODD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 343.4, ALogP 2.77, HBA 5, HBD 0, PSA 73.33, QED 0.85
Compound (SMILES): Cc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: KAMSHHHKVKJGLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 327.41, ALogP 3.07, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): C/C=C\CN1C2CCC1CC(N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2
InChIKey: CWRZZSIAXKCNKX-YVMONPNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for binding affinity towards Opioid receptor delta 1 by displacement of [3H]-DADLE radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 461.65, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): O=C(O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: BKPSJOSKWKTWAG-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using 60 ug/ml single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C)(C)C#CC1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: FCLFZNWXLWQMDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 316.42, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): Nc1nc(O)c2nc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: MJHZEXKOLNBMAE-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of the GAR formyl transferase in L1210
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.44, ALogP 0.93, HBA 9, HBD 5, PSA 201.51, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WLPAWGDABFYIPX-NYYWCZLTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.42, ALogP 4.06, HBA 3, HBD 0, PSA 51.21, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1
InChIKey: ASRZEXHEXSQIBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.73, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1
InChIKey: IRRBAZAKONNPAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.27, ALogP 3.52, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Cl)c3)C(=O)CC2)cc1
InChIKey: IXSDWULMLBIFIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)CC2)cc1
InChIKey: PKMFIFDWBWWDIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(C#Cc3ccccc3)C(=O)CC2)cc1
InChIKey: SYCDCMGVFQIMAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.41, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: JPWYHHBGIBBALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.37, ALogP 3.52, HBA 4, HBD 0, PSA 60.44, QED 0.83
Compound (SMILES): O=C(O)c1cc2c(OCc3ccccc3)cccc2[nH]1
InChIKey: GSXFWBDVTDHJFZ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 267.28, ALogP 3.45, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 86300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12
InChIKey: BYJQAPYDPPKJGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 233.22, ALogP 1.88, HBA 2, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WVMKHZFGKXZRFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): NCCC(=O)c1ccccc1N
InChIKey: QLPVTIQQFGWSQQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 164.21, ALogP 0.8, HBA 3, HBD 2, PSA 69.11, QED 0.51
Compound (SMILES): O=C1/C(=C/c2ccncc2)Cc2ccccc21
InChIKey: UFLITIQLRTXBDW-UKTHLTGXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: WDRBPLXHBTYNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Antibacterial activity against Escherichia coli DHFR
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 300.41, ALogP 2.84, HBA 5, HBD 3, PSA 98.05, QED 0.76
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: PWXGOQREGLRIRB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 342.49, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: KZRMSZTYHNNUOO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 300.41, ALogP 2.85, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: ULFYMTMZNITFSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)CC2)cc1
InChIKey: ZQRHHQIODRUYCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1O
InChIKey: AIPVYGGMAUSRLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 258.32, ALogP 1.81, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O
InChIKey: YZDAHKBHIGEAAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Rat liver Dihydrofolate reductase(DHFR)
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.41, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.81
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VUYZAOCZFHLOER-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 272.35, ALogP 2.06, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C
InChIKey: SMLJPKAFENVMOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.43, ALogP 3.49, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): NS(=O)(=O)Oc1ccc(Br)cc1
InChIKey: BLGCEUZOXJETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 252.09, ALogP 1.03, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O
InChIKey: JWSXYKJRCWICKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 244.3, ALogP 1.55, HBA 5, HBD 3, PSA 98.05, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: UUSSTJBDWHEZEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.46, ALogP 3.53, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)N(C)C)cc21
InChIKey: HEGRKFSINVTUKI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 575.69, ALogP 4.85, HBA 7, HBD 1, PSA 106.94, QED 0.32
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)NC)cc21
InChIKey: XJSUBSFOTRRUES-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 561.66, ALogP 4.51, HBA 7, HBD 2, PSA 115.73, QED 0.33
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: BDVFAVBKAXMDIW-OALUTQOASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was tested for competitive blocking of guinea pig ileal smooth muscle strip contraction to cholecystokinin-8 (CCK-8) receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 374.4, ALogP 2.69, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: YDTUSTDADUHRPH-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibitory activity against cloned human Beta-2 adrenergic receptor in the presence of [125I]iodocyanopindolol in CHO cells by receptor binding assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 565.7, ALogP 3.07, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(C)(C)CC2
InChIKey: QKYGYGWDLFBXPC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal 6His-tagged recombinant PRMT1 (unknown origin) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): COCc1cc(Br)ccc1Sc1ccccc1CN(C)C
InChIKey: JALKWQKISRAMLQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 366.32, ALogP 4.81, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O
InChIKey: PVKSSXLBKTYXKE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 3.49, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CNCc1ccccc1Sc1ccc(I)cc1CO
InChIKey: OSNXAVGNELKROQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.27, ALogP 3.65, HBA 3, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor sites, in rat striatum membranes using [3H]- sandoz 205-501 as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(F)cc1CO
InChIKey: VDTKSTIXTLSVGA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine transporter (NET) of rat cortical homogenates
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 291.39, ALogP 3.53, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): Nc1ccc2ccccc2c1
InChIKey: JBIJLHTVPXGSAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): N#Cc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: BSYWTKZXPDAYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 2.82, HBA 9, HBD 1, PSA 123.85, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(CO)(CO)O3)c2nc(-c3ccco3)nn12
InChIKey: XWPUNBYJQDUILR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.45, ALogP 1.4, HBA 12, HBD 3, PSA 158.98, QED 0.32
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZWERJHJGEYCEAU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.43, ALogP 1.81, HBA 10, HBD 2, PSA 154.43, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(C(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: UDSMQGVVBMEYMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 2.65, HBA 9, HBD 2, PSA 137.36, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: CNEVAKTYBKERIS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 0.53, HBA 12, HBD 3, PSA 177.9, QED 0.24
Compound (SMILES): Nc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: QXXUKKUVQMADQS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.41, ALogP 2.53, HBA 9, HBD 2, PSA 126.08, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: XUSCPSATZZCPRH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 2.5, HBA 11, HBD 1, PSA 135.59, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ONKVOHAWCUQFLD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 3.13, HBA 10, HBD 1, PSA 126.36, QED 0.39
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant human farnesyl diphosphate synthase in expressed in Escherichia coli using GPP and [1-14C]IPP as substrate incubated for 15 min by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): NCc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: SEYAPVQCSVXUEY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 2, PSA 126.08, QED 0.46
Compound (SMILES): N/C(=N/O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZYQKVWSBXADVJY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of specific [3H]DPCPX binding at human adenosine A2B receptor expressed in HEK293 cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 2.04, HBA 10, HBD 3, PSA 158.67, QED 0.16
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in CHO cells Membrane assessed as inhibition constant at 25 degC incubated for 4 hrs by saturation binding assay
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: WJEYQCJEIFEUFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibitory activity against 5-hydroxytryptamine 1E receptor subtype
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 648.9, ALogP 7.72, HBA 4, HBD 6, PSA 141.82, QED 0.07
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: QXXXZTFUFKESQI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit Serotonin transporter
Measurement: IC50 = 12.42 nM (pChEMBL 7.909999847412109)
Descriptors: MW 620.84, ALogP 6.94, HBA 4, HBD 6, PSA 141.82, QED 0.08
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards wild type human Wild-type tachykinin receptor 1 expressed in Chinese hamster ovary cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1cc(C)cc(COC2/C(=C/c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-JCMHNJIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [125I]SP to the CHO cell line expressing human Tachykinin receptor 1
Measurement: IC50 = 2933 nM (pChEMBL 5.53000020980835)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): C#CCN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZOLYPGWZGDQXCC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.51, ALogP 1.06, HBA 8, HBD 5, PSA 178.97, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: YHGIDLAAAKFSTP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Inhibitory activity of Dihydrofolate reductase derived from L1210 cell line.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: RNJHKFNXCUGTMS-FUHWJXTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(Br)c(Br)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: XHBTZWGPHRHWQZ-FUHWJXTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 444.21, ALogP 4.69, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38 beta MAP kinase
Measurement: IC50 = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NS(=O)(=O)c1ccc(Br)cc1
InChIKey: TYMZWYRIAHJOSC-JKSUJKDBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against Opioid receptor kappa 1 of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.34, ALogP 3.13, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cc1cc(C)cc(COC2/C(=C\c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-PXLXIMEGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human mutant NK-1 receptor in which His-197 has been replaced by alanine (H197A)
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1cc(Br)ccc1C(=O)N(C)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: FDLBGWVLLWZVNF-PKOBYXMFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 379.34, ALogP 4.24, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Br)cc1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: GJWJBSVJJDAPNU-PZJWPPBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ACJWWDOSBNCLFC-FUHWJXTLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against Opioid receptor kappa 1 of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: PXZTVHCMFSPYCK-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human mutant NK-1 receptor in which His-197 has been replaced by alanine (H197A)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-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 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78