lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: JABSMABHPFQNPH-BWZBUEFSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: NGWYJYHAFLMHNW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.23, ALogP 1.57, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): CC(=O)C(=O)c1ccccc1
InChIKey: BVQVLAIMHVDZEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 148.16, ALogP 1.46, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FKOYORNUXJRIQT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 258.7, ALogP 3.71, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: SGKVXDKTNJHBCA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IVUXDMQTCNWTDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.46, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FGSBLNUFHHXQKM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 332.22, ALogP 1.98, HBA 8, HBD 2, PSA 160.88, QED 0.36
Compound (SMILES): CN(C)c1ccc(C(O)C(=O)c2ccccc2)cc1
InChIKey: DGPYFXUBTULRPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.32, ALogP 2.67, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: FLHRNVLCKMTQAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): O=S(=O)(Cc1ccccc1)Cc1ccccc1
InChIKey: AWHNUHMUCGRKRA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.33, ALogP 2.8, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=6)
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1421.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: QVFLVLMYXXNJDT-CSBVGUNJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1435.65
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: FJDWNDYYMRLXGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.92, ALogP 3.65, HBA 9, HBD 1, PSA 97.31, QED 0.42
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC
InChIKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 304.73, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIKey: QELAVTMDKHSMOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.15, ALogP 3.65, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CC1C(=O)CCCC1=O
InChIKey: VSGJHHIAMHUZKF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC1CC(C)(C)CC(=O)C1=O
InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 154.21, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c(N)ncnc21
InChIKey: QGGASVLFFHJUTI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: COCHTDZHHBDUTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-2-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: NTINAJCDYRYMML-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.76, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.02, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCC(=O)C(C)=O
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.23, ALogP 2.66, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LPUHARRFIWFXIH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 472.41, ALogP 6.71, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase (rCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): CC(=O)CC(C)=O
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIKey: PEQXAMVWTHOPJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC1NC(=O)C(=O)OC1C
InChIKey: RVXHYESVPAJQTO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 143.14, ALogP -0.56, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: RZWIBVNDYKVOQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIKey: FMFHXBPXDZLEKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: MWJHDSAAGSURCA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.45, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): OC(c1ccccc1)C(O)c1ccccc1
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
InChIKey: LJXZFKAGNMPIEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.94, ALogP 3.8, HBA 10, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: MWCNYHTYHZRDKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 465.32, ALogP 3.59, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Binding affinity to human GGPPS
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 435.31, ALogP 1.68, HBA 4, HBD 4, PSA 142, QED 0.34
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1
InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): CCCCC(=O)C(C)=O
InChIKey: FJPGAMCQJNLTJC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 128.17, ALogP 1.33, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): O=C1CCCCC1=O
InChIKey: OILAIQUEIWYQPH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=C1CCCC(=O)C1
InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 112.13, ALogP 0.7, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1CCCC(=O)C1=O
InChIKey: JDXJKLGWPNXSHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O
InChIKey: AAOYLOCWJSLLJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 400.02, ALogP 3.69, HBA 4, HBD 2, PSA 74.6, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccccc1)c1ccccc1
InChIKey: FABCMLOTUSCWOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 232.3, ALogP 2.66, HBA 2, HBD 0, PSA 34.14, QED 0.81
Compound (SMILES): [O-][S+](Cc1ccccc1)Cc1ccccc1
InChIKey: HTMQZWFSTJVJEQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 230.33, ALogP 3.14, HBA 1, HBD 0, PSA 23.06, QED 0.74
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIKey: QXCBKMMPXQYFNB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.28, ALogP 2.59, HBA 8, HBD 0, PSA 138.88, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: AVFUVYIDYFXFSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.37, ALogP 2.88, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: NYCBYBDDECLFPE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.02, ALogP 4.28, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIKey: ZDXXQKFXZDPNLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.19, ALogP 3.31, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: QKFICTUTRIMBEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.06, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1
InChIKey: BCWCEHMHCDCJAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): O=C(CC(=O)c1ccccc1)c1ccccc1
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: IXFPJGBNCFXKPI-IRGPPDDXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 650.76, ALogP 3.93, HBA 12, HBD 2, PSA 171.96, QED 0.1
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: IFQUPKAISSPFTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 226.23, ALogP 2.62, HBA 2, HBD 1, PSA 54.37, QED 0.82
Compound (SMILES): CC(=O)CCC(=O)c1ccccc1
InChIKey: RBLXWIPBPPVLPU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: UGAZCYYFCSPXSO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.02, ALogP 4.09, HBA 6, HBD 0, PSA 120.42, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: JWRFKIOVIXSJAH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using CPT-11
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 269.26, ALogP 2.97, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
InChIKey: NOUZOVBGCDDMSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 220.31, ALogP 3.08, HBA 2, HBD 0, PSA 34.14, QED 0.46
Compound (SMILES): CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.48, ALogP 3.74, HBA 6, HBD 0, PSA 57.23, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2ccc(C)cc2C)nc2c(N)ncnc21
InChIKey: WLYXAWLTUOYKMO-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-FITC3 labeled Trap-1 (unknown origin) measured after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21
InChIKey: ZODASEFDXYBTCV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.87, ALogP 3.64, HBA 7, HBD 1, PSA 78.85, QED 0.52
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c(N)ncnc21
InChIKey: PZOOXEJSALVBGI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.32, ALogP 3.74, HBA 7, HBD 1, PSA 78.85, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: MBXBICVKLVYNKD-XFTNXAEASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 729.84, ALogP -1.07, HBA 8, HBD 12, PSA 289.53, QED 0.06
Compound (SMILES): COC(=O)c1ccc(CC(=O)c2ccc(O)cc2O)o1
InChIKey: PIDRHOSHBSZGGQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.24, ALogP 1.9, HBA 6, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): COc1ccc(Nc2[nH]cnc3ncnc2-3)cc1OC
InChIKey: DMAQSRQCYMMUOG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 11973 nM (pChEMBL 4.920000076293945)
Descriptors: MW 271.28, ALogP 2.07, HBA 6, HBD 2, PSA 84.95, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: BUVGQEXSQXRZQG-LBQSHGEUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 2007.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KSVLXWHLBMOFAO-MCEBTLFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)c(F)cc2F)CC1
InChIKey: AUQZROKGNYIFMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.45, ALogP 2.94, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: VIPZGFVAWMFKDS-QHCPKHFHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]-PGE-2 binding to human prostanoid EP1 receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.52, ALogP 7.13, HBA 3, HBD 1, PSA 63.33, QED 0.35
Compound (SMILES): O=C(O)CCCCCNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1cc2ccccc2o1
InChIKey: MFTMRQDQKJTSPG-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]-PGE-2 binding to human prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4, HBA 6, HBD 4, PSA 146.97, QED 0.22
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4C[C@@]3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-YTRKHUOHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Activity at mu opioid receptor in Wistar rat brain assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): c1cn(CCCNc2[nH]cnc3ncnc2-3)cn1
InChIKey: YRKNUEQFXHPPDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.27, ALogP 1, HBA 6, HBD 2, PSA 84.31, QED 0.65
Compound (SMILES): CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1
InChIKey: OBWNXGOQPLDDPS-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora kinase C
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.64, ALogP 4.09, HBA 5, HBD 3, PSA 96.6, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XLLJFSCSXTYVTN-UPWOUFKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 2660.96
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XQMPAWYRHAOJTE-JLQTWWGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1959.23
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(C(=O)O)cc2Br)cc(C(C)C)c1O
InChIKey: PFUQJKKBXJZCRY-UHFFFAOYSA-N
Target: Thyroid hormone receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P10828
Assay: Binding affinity for human Thyroid hormone receptor
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 472.17, ALogP 6.65, HBA 3, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc(O)cc1
InChIKey: JRNSRWHZOUBRQN-FPYGCLRLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): CC(C)n1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: JLSSNIZWTYHLRK-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 282.26, ALogP -0.43, HBA 9, HBD 3, PSA 153.18, QED 0.66
Compound (SMILES): O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: MNDBXUUTURYVHR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2-mediated cAMP hydrolysis for 30 mins by colorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.21, ALogP 5.03, HBA 4, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
InChIKey: MCGSCOLBFJQGHM-SCZZXKLOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.34, ALogP 1.09, HBA 7, HBD 3, PSA 101.88, QED 0.73
Compound (SMILES): CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: DPSPPJIUMHPXMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.25, ALogP 2.35, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): Cc1ncc2c(c1O)COC2c1ccc(Cl)cc1
InChIKey: CVKNDPRBJVBDSS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 3.37, HBA 3, HBD 1, PSA 42.35, QED 0.86
Compound (SMILES): Cn1nnc(-c2onc(O)c2C[C@H](N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-BYPYZUCNSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 3 expressed in Sf9 cells
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: KIFNALNSUOJQPJ-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1372.99
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: CHBTZNAADZTZLP-XVRHLUALSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1356.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cncn2C)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: JCRBBWBYSVHLIT-PYPSSTHSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human Melanocortin-4 receptor as peptide required for 50% maximal cAMP release (n > or =2)
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1352.57
Compound (SMILES): COc1ccc(Cc2nc(O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3n2)cc1OC
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2a (unknown origin) using cAMP as substrate after 30 mins by Scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.58, ALogP 4.23, HBA 8, HBD 2, PSA 102, QED 0.35
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: IKPPIUNQWSRCOZ-WOJGMQOQSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at Gal4 fused ERRgamma-LBD (unknown origin) expressed in HEK293T cells after 20 hrs by UAS-luciferase reporter gene assay
Measurement: EC50 = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.34, ALogP 3.28, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)NC1CCCCC1
InChIKey: YJAMPQZPTKVFIU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 246.35, ALogP 2.86, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1
InChIKey: WLKOCYWYAWBGKY-CPNJWEJPSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.39, ALogP 3, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JYOUATXRHWNDDW-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neuroglioblastoma) cell membranes by [3H]DPDPE displacement.
Measurement: Ki = 6.76 nM (pChEMBL 8.170000076293945)
Descriptors: MW 634.73, ALogP 2.76, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIKey: WUPWWTKSYQSCFQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.74, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): NC(=O)c1sc(-c2ccsc2)cc1N
InChIKey: BMUACLADCKCNKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 3103 nM (pChEMBL 5.510000228881836)
Descriptors: MW 224.31, ALogP 2.16, HBA 4, HBD 2, PSA 69.11, QED 0.82
Compound (SMILES): CN1CCCC1c1ccc(CCc2ccccc2)nc1
InChIKey: YJFYNYHEHYBROJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity for rat Nicotinic acetylcholine receptor alpha4-beta4
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.39, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: ZHCSUKRMPQMZHD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 400.85, ALogP 0.71, HBA 8, HBD 4, PSA 160.19, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: HGULMEYATWWKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 372.79, ALogP 0.28, HBA 8, HBD 4, PSA 160.19, QED 0.53
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cnccc21
InChIKey: YOVRRAIKWUSKHH-ZZHFZYNASA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against urokinase-type plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.96, ALogP 2.72, HBA 5, HBD 3, PSA 108.55, QED 0.52
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
InChIKey: QJWIKMKAGFNAJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of Stress activated protein kinase 2b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.56, ALogP 3.57, HBA 8, HBD 2, PSA 92.15, QED 0.58