lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N(CCN(C)C)Cc2ccccc2)cc1
InChIKey: CLUPMQGKRZBFDZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.64, ALogP 5.32, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): O=CC(Cc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1
InChIKey: OADFRIGJRBCGII-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.41, ALogP 3.46, HBA 3, HBD 1, PSA 63.24, QED 0.52
Compound (SMILES): Cc1nn(-c2cccc(O)c2)c2nc3ccccc3c(O)c12
InChIKey: VEGLUZRENCEMLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.31, ALogP 3.29, HBA 5, HBD 2, PSA 71.17, QED 0.56
Compound (SMILES): CC1(Cc2ccccc2)C(S)=Nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: UDPWGYPGCKGVEH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration of progesterone receptor agonist induction of alkaline phosphatase activity in human T47D breast carcinoma cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.91, ALogP 6.48, HBA 1, HBD 1, PSA 12.36, QED 0.51
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: GXXVSRKCLSYQNM-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 739.85, ALogP 5.27, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4ccncc4)nc13)CCCC2
InChIKey: LWMRNOHPZGMUEC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 499.57, ALogP 4.34, HBA 7, HBD 0, PSA 73.87, QED 0.41
Compound (SMILES): Nc1ccccc1O
InChIKey: CDAWCLOXVUBKRW-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 109.13, ALogP 0.97, HBA 2, HBD 2, PSA 46.25, QED 0.38
Compound (SMILES): Cc1cccc(C)c1
InChIKey: IVSZLXZYQVIEFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GOLMFFFPKWMDPL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 485.63, ALogP 4.8, HBA 5, HBD 0, PSA 45.25, QED 0.46
Compound (SMILES): N#Cc1ccc2c(c1)CNCC2
InChIKey: LJFNUFCUPDECPC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 158.2, ALogP 1.2, HBA 2, HBD 1, PSA 35.82, QED 0.62
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: KOOYIHJHNJDLEE-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 753.88, ALogP 5.27, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: MCUFINRQJPNQCX-QNGWXLTQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 763.9, ALogP 5.33, HBA 10, HBD 0, PSA 147.15, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)N2C[C@@H](C)N(Cc3ccc4c(c3)OCO4)C[C@@H]2C)cc1
InChIKey: SZFYNVCLGPAKLJ-OXYPMYLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 513.68, ALogP 5.58, HBA 5, HBD 0, PSA 45.25, QED 0.39
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(I)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: OLPMOMNORQRQRD-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 847.76, ALogP 5.74, HBA 9, HBD 0, PSA 130.08, QED 0.13
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: XSRFYANYQOKBJT-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 751.89, ALogP 5.14, HBA 10, HBD 0, PSA 139.31, QED 0.16
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)N(C)S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: SECQAHZZZRTBKM-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 735.89, ALogP 5.44, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@@H](N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
InChIKey: SSQIWICZBGRCBC-YDHSSHFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Tested for inhibitory activity against rat brain p21ras Ras Farnesyltransferase (FTase)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 557.7, ALogP 1.23, HBA 8, HBD 4, PSA 145.4, QED 0.3
Compound (SMILES): Oc1ccccc1O
InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9910 nM (pChEMBL 5)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(NCC(C)(C)N)c2ccccc2)cc1
InChIKey: IYBYJCAFJVDVFN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.51, ALogP 3.58, HBA 3, HBD 2, PSA 58.36, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: NGBCJESOVZUCBJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 211.29, ALogP 0.74, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): C[S+]([O-])c1ccc2c(c1)CNCC2
InChIKey: YTJMLRLGNNOLSD-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 195.29, ALogP 1.07, HBA 2, HBD 1, PSA 35.09, QED 0.68
Compound (SMILES): Cc1nn(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3c(O)c12
InChIKey: NYCYOLVZBKMLHM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.75, ALogP 4.15, HBA 6, HBD 1, PSA 94.08, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C3CCCC3)CC2)cc1
InChIKey: VOPCWAQEKGAZOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 419.61, ALogP 4.82, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): Nc1ccc(C23CC(C2)C(=O)N(CC2CCCCC2)C3=O)cc1
InChIKey: IQGZMZUNSFBLQG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A aromatase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 312.41, ALogP 2.87, HBA 3, HBD 1, PSA 63.4, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl
InChIKey: RXOZPIZFRIRRDE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 314.62, ALogP 2.43, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CSc1ccc2c(c1)CNCC2
InChIKey: XXVAZHMAHYNQBC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 179.29, ALogP 2.05, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C=CCS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: NDEMHFPBEOKPIK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.32, ALogP 1.29, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCCOc1ccc2c(=O)c3c(C)nn(-c4cccc([N+](=O)[O-])c4)c3oc2c1
InChIKey: MRDFDIAULXOUSM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.37, ALogP 4.14, HBA 7, HBD 0, PSA 100.4, QED 0.38
Compound (SMILES): OCc1ccc2c(c1)CNCC2
InChIKey: RAUHFTOXJZRVIJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 163.22, ALogP 0.82, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)CNCC2
InChIKey: BTRHEGJEBOGNAU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 191.23, ALogP 1.12, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: WUUUPJQNNUBMKM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 386.5, ALogP 3, HBA 6, HBD 0, PSA 60.98, QED 0.69
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3cc(OCCc4ccccc4)ccc3c(=O)c12
InChIKey: PSUJKPCEMGFKIT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.44, ALogP 4.97, HBA 7, HBD 0, PSA 100.4, QED 0.27
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3ccc(O)cc3c(=O)c12
InChIKey: NXRXMEPCGPODQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.29, ALogP 3.05, HBA 7, HBD 1, PSA 111.4, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c2oc3ccc(O)cc3c(=O)c12
InChIKey: WWEBQDGZMJDBBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.29, ALogP 3.15, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): NC(=O)c1ccc2c(c1)CNCC2
InChIKey: DPCGMMLZFLMVGJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 176.22, ALogP 0.43, HBA 2, HBD 2, PSA 55.12, QED 0.65
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: WSACGAHISZNENR-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 739.85, ALogP 5.27, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RMQWKDYPSCQVRW-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 780.89, ALogP 5.04, HBA 11, HBD 0, PSA 173.22, QED 0.09
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2
InChIKey: WAVIUTGGWQJYMD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.6, ALogP 4.67, HBA 6, HBD 0, PSA 60.98, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CCO)CC2)cc1
InChIKey: HJHFEEUEXKTIKY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 395.55, ALogP 2.87, HBA 4, HBD 1, PSA 47.02, QED 0.75
Compound (SMILES): COc1cc(NC(=O)C(=O)NC2CCCCC2)ccc1-c1cnco1
InChIKey: DSBOVUPKMKGXMJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.38, ALogP 2.74, HBA 5, HBD 2, PSA 93.46, QED 0.83
Compound (SMILES): COc1cc(NC(=O)C(=O)NC(C)C)ccc1-c1cnco1
InChIKey: GABPWVCMWBLDTR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 1.81, HBA 5, HBD 2, PSA 93.46, QED 0.84
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CC(=O)c5ccccc5)CC4)ncnc13)CCCC2
InChIKey: BREASPARKWKPHH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 400.49, ALogP 2.64, HBA 7, HBD 0, PSA 78.05, QED 0.63
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(S(=O)(=O)Cc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: IOSFUQKPGNNSCC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 436.54, ALogP 2.29, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): Oc1nc2ccc(Cl)nc2nc1O
InChIKey: QPRGYGULZXMPFU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 197.58, ALogP 1.09, HBA 5, HBD 2, PSA 79.13, QED 0.62
Compound (SMILES): Cc1ccc2nc(O)c(O)nc2n1
InChIKey: WWJQZVUJFGDORP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of DAAO in porcine kidney homogenate using D-alanine as substrate assessed as pyruvate production incubated for 5 mins by microplate reader analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 177.16, ALogP 0.74, HBA 5, HBD 2, PSA 79.13, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(N)c2)c2oc3ccccc3c(=O)c12
InChIKey: YZDILWBBOMDJNC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.76, ALogP 3.68, HBA 5, HBD 1, PSA 74.05, QED 0.54
Compound (SMILES): C(=C/c1ccco1)\c1cc(-c2ccco2)cc(-c2cccs2)n1
InChIKey: DHYLSWKGDIQDSJ-BQYQJAHWSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against the wheat germ DNA topoisomerase I
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 319.38, ALogP 5.83, HBA 4, HBD 0, PSA 39.17, QED 0.47
Compound (SMILES): N#Cc1c2n(c3c(NCCN4CCc5ccccc5C4)ncnc13)CCCC2
InChIKey: QCPOQIPQWGDZNY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.48, ALogP 3.11, HBA 6, HBD 1, PSA 69.77, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)c1ncnc2c(C#N)c3n(c12)CCCC3
InChIKey: LKWFUKQMAMJMOY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 331.42, ALogP 3.32, HBA 5, HBD 0, PSA 57.74, QED 0.74
Compound (SMILES): CCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: IQBKPSJJCJIRLC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 393.58, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.67
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3cc(O)ccc3c(=O)c12
InChIKey: RHDRTOHGTYOMEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.29, ALogP 3.05, HBA 7, HBD 1, PSA 111.4, QED 0.44
Compound (SMILES): c1coc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)c1
InChIKey: GPJSHBVWKNCWGV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory activity against the wheat germ DNA topoisomerase I
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.42, ALogP 5.8, HBA 4, HBD 0, PSA 26.03, QED 0.48
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(I)nc13)CCCC2
InChIKey: HTTPBCMCJZSPEO-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.4, ALogP 3.61, HBA 6, HBD 0, PSA 60.98, QED 0.4
Compound (SMILES): CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@H]([C@@H](C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)c1cccc(O)c1
InChIKey: REAZZDPREXHWNV-BUNNSNHRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 592.73, ALogP 4.39, HBA 10, HBD 3, PSA 140.98, QED 0.39
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCc3ccccc31)CC2
InChIKey: NKJVDKFKDYMREK-NRFANRHFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 361.49, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCC(=O)c1c2n(c3c(N4CCN(CCc5ccccc5)CC4)ncnc13)CCCC2
InChIKey: PQTPCEPOUMSJPV-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.56, ALogP 3.73, HBA 6, HBD 0, PSA 54.26, QED 0.57
Compound (SMILES): Cc1ccccc1-c1nc(N2CCN(CCc3ccc(F)c(F)c3)CC2)c2c(n1)c(C#N)c1n2CCCC1
InChIKey: IFLDIDBOMYRTRZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against human transporter MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 512.61, ALogP 5.26, HBA 6, HBD 0, PSA 60.98, QED 0.37
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2oc3cc(OCc4ccccc4)ccc3c(=O)c12
InChIKey: QUIJOUCLQZTTCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.42, ALogP 4.93, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): CSCC[C@@H](NC(=O)CN1C(=O)[C@H](N(C)C(=O)[C@@H](N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
InChIKey: SSQIWICZBGRCBC-YYDVJCTNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Tested for inhibitory activity against rat brain p21ras Ras Farnesyltransferase (FTase)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 557.7, ALogP 1.23, HBA 8, HBD 4, PSA 145.4, QED 0.3
Compound (SMILES): N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2
InChIKey: DVCJSKQKVMMANY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory concentration against multidrug resistance associated protein 1
Measurement: IC50 >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 317.4, ALogP 3.29, HBA 5, HBD 1, PSA 66.53, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIKey: UTTMUNPGRAAJJX-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 735.89, ALogP 5.44, HBA 9, HBD 0, PSA 130.08, QED 0.17
Compound (SMILES): C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChIKey: MINDHVHHQZYEEK-HBBNESRFSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Competitive inhibition of Escherichia coli Isoleucyl-tRNA synthetase
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.63, ALogP 2.59, HBA 8, HBD 4, PSA 146.05, QED 0.11
Compound (SMILES): CCCc1ccccc1
InChIKey: ODLMAHJVESYWTB-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 120.19, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: PDNYLAOTRZGNIQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cells expressing Opioid receptor delta 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.59, ALogP 4.79, HBA 4, HBD 1, PSA 47.02, QED 0.57
Compound (SMILES): CCCCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: NYIUPLYRYCAYJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 304.43, ALogP 3.16, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): c1cc2c(c(N3CCN(CCC4CCCCC4)CC3)c1)OCCO2
InChIKey: PIXPONBGJIYLST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 330.47, ALogP 3.55, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2
InChIKey: GKBLBGBXCLKVGY-QGZVFWFLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.38, ALogP 4.28, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): Cc1nn(-c2cccc([N+](=O)[O-])c2)c2nc3ccccc3c(O)c12
InChIKey: AZGTXWYGNNXQLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 320.31, ALogP 3.5, HBA 6, HBD 1, PSA 94.08, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccccc1
InChIKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QWKKYJLAUWFPDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: PGFQXGLPJUCTOI-WYMLVPIESA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.37, ALogP 4.58, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@@]1(C(=O)OC)CCN(CCc2ccccc2)C[C@H]1C
InChIKey: IMYHGORQCPYVBZ-NLFFAJNJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.54, ALogP 3.93, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
InChIKey: SNTQPLDRUZOSDP-UHFFFAOYSA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U5
Assay: Inhibition of rat aldehyde oxidase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CNCC2
InChIKey: BPSLFSXCUJYFIR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.22, ALogP 1.34, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)CNCC2
InChIKey: RADQTHXRZJGDQI-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using radiochemical assay.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 149.19, ALogP 1.04, HBA 2, HBD 2, PSA 32.26, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2
InChIKey: UVSIFVBCHJEYJP-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of Phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.82, ALogP 2.79, HBA 3, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CC(=O)c1ccc2c(c1)CNCC2
InChIKey: KKJBHMRJVQULAV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 175.23, ALogP 1.53, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(C#N)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: SUBAQDYJDLEIEN-BHVANESWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 746.87, ALogP 5, HBA 10, HBD 0, PSA 153.87, QED 0.18
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: VOBLEUYUONVXOI-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 766.86, ALogP 5.04, HBA 11, HBD 0, PSA 173.22, QED 0.1
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(N)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: STPVTTJCRTYITC-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 736.88, ALogP 4.71, HBA 10, HBD 1, PSA 156.1, QED 0.15
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2Cl)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: VRTFSDOSMLRXGH-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 756.31, ALogP 5.78, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor in bovine hippocampal preparation using [3H]8-OH-DPAT
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1nn(-c2ccccc2)c2oc3cc(O)ccc3c(=O)c12
InChIKey: KWSGTWDSCPCIBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 292.29, ALogP 3.15, HBA 5, HBD 1, PSA 68.26, QED 0.58
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: PVKCPETZTJIDQZ-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 767.86, ALogP 4.91, HBA 9, HBD 0, PSA 147.15, QED 0.18
Compound (SMILES): CCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@]12CCC(=O)O2
InChIKey: ZSIMWRUOFFHXMF-YTWOYLGCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 352.47, ALogP 3.83, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cccc(Cl)c3C1)CC2
InChIKey: MGXJVNXYCGAQKN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: ATVIPEWHOFIDEB-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 756.31, ALogP 5.78, HBA 9, HBD 0, PSA 130.08, QED 0.16
Compound (SMILES): COCN1CN(c2ccccc2)C2(CCN(C3CCc4cccc(Cl)c4C3)CC2)C1=O
InChIKey: ZEJXBBLSIGQZQJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.99, ALogP 3.94, HBA 4, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2
InChIKey: FQJXOOHCZZQVHD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing Opioid receptor like 1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 347.46, ALogP 3.1, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-SOLYNIJKSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK by HTRF assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O
InChIKey: IEGPEJKOKNPIHK-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 347.33, ALogP 0.31, HBA 8, HBD 1, PSA 116.59, QED 0.78
Compound (SMILES): C/C(=C/C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1
InChIKey: PGFQXGLPJUCTOI-OWBHPGMISA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.37, ALogP 4.58, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): NC(=O)c1ccccc1O
InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 137.14, ALogP 0.49, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c2oc3ccc(Br)cc3c(=O)c12
InChIKey: AIYAQGQJZMZRHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.51
Compound (SMILES): COc1ccc2oc3c(c(C)nn3-c3ccccc3)c(=O)c2c1
InChIKey: UUGICWGTRSSSLG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding activity against Adenosine A1 receptor using [3H]-CHA as a radioligand.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CCCCCCCCCCC[C@@H]1C(=O)O[C@H]2[C@@H]1C(=O)O[C@@H]2CO
InChIKey: DESIZQMGGJSXAP-ZJIFWQFVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 326.43, ALogP 2.98, HBA 5, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: INGWKGCHJJYQIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 394.56, ALogP 4.73, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccc(Cl)cc3C1)CC2
InChIKey: XYFWBDPFFPDLGC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc([S+](C)[O-])cc23)CC1
InChIKey: IQSQLDXPUMAYBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 274.39, ALogP 2.62, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): Ic1ccc2c(c1)CNCC2
InChIKey: FFCFXJXBXUOFIU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Inhibitory potency against alpha-2-adrenoceptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 259.09, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: WAGSQZRHHRUXAX-UMSFTDKQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 721.86, ALogP 5.1, HBA 9, HBD 1, PSA 138.87, QED 0.19
Compound (SMILES): O=C([C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DEIVZYSWQNRKDK-UMSFTDKQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 725.82, ALogP 4.93, HBA 9, HBD 1, PSA 138.87, QED 0.2
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: RGFGCEVSIBFCKQ-QNGWXLTQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 734.9, ALogP 6.26, HBA 8, HBD 0, PSA 126.84, QED 0.14
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: IRJNNZSKGXPISD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.19, ALogP 3.65, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CXKIOPZKRMEFOU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 246.74, ALogP 3.54, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3cc(Cl)ccc3C1)CC2
InChIKey: NRUNWRVDVKJDME-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNCC2
InChIKey: YPRWYZSUBZXORL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 178.19, ALogP 1.24, HBA 3, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNCC2
InChIKey: UGLLZXSYRBMNOS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 212.27, ALogP -0.02, HBA 3, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: FADVVQFUTSAQHQ-YTTGMZPUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 723.84, ALogP 3.92, HBA 11, HBD 0, PSA 155.86, QED 0.19
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccn2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: HFWIFRWXXDAWBQ-XIFFEERXSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 722.85, ALogP 4.53, HBA 10, HBD 0, PSA 142.97, QED 0.19
Compound (SMILES): CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey: GRPCRNBQBXIBBY-DHUJRADRSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor measured as the ATP dependent calcium influx in human monocytes
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 790.75, ALogP 6.44, HBA 9, HBD 0, PSA 130.08, QED 0.14
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc2c(c1)CNCC2
InChIKey: RFUAYXROQMBXQN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human PNMT expressed in Escherichia coli by radiochemical assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.36, ALogP 2.17, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Fc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: NOBJPJHWOFGLFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat cortex 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 216.26, ALogP 2.68, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: MWJUXAHARLFJAN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.29, ALogP 2.8, HBA 3, HBD 1, PSA 62.17, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCc3c(Cl)cccc3C1)CC2
InChIKey: GYQFCWWQWNIWNJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 395.93, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: AZXGGXHLRUEFHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 258.36, ALogP 3.35, HBA 3, HBD 0, PSA 19.62, QED 0.84
Compound (SMILES): CCCCCCCCCCCC[C@@H]1C(=O)O[C@]2(CO)CC(=O)O[C@H]12
InChIKey: UECAYBNICJTDCT-WDYCEAGBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity (Ki) towards Protein kinase C
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 340.46, ALogP 3.52, HBA 5, HBD 1, PSA 72.83, QED 0.43