lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)O
InChIKey: INVXSBCIDABVMG-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.4, ALogP 2.88, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MZIZOOUSSMSGAV-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.44, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.84
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: UOENOYYECINOMP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.46, ALogP 2.15, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VOKYQDLXICROPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1
InChIKey: PKKNCEXEVUFFFI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against ACAT was determined in rabbit intestinal microsome from cholesterol-fed animals
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.63, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cc1cc(O)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: PCQGOQYGBFLPRJ-QVYCWGGISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 451.56, ALogP 4.98, HBA 4, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: LMJHPADNCZPRCN-KSPGTVSPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 470.01, ALogP 5.93, HBA 3, HBD 2, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)cc1)C(=O)O
InChIKey: ZGWIOFHKEXLJPC-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.42, ALogP 2.55, HBA 4, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C#N)n1
InChIKey: QNHKZDQLUUKJBH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 507.58, ALogP 4.77, HBA 6, HBD 2, PSA 130.87, QED 0.35
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: DNDDBNQMBXMCHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 23932 nM (pChEMBL 4.619999885559082)
Descriptors: MW 401.47, ALogP 1.92, HBA 6, HBD 0, PSA 90.24, QED 0.3
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: HMLXINXDKPDSCN-QQGWBRQSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VPVUBBZSBOCTFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 30618 nM (pChEMBL 4.510000228881836)
Descriptors: MW 401.47, ALogP 1.92, HBA 6, HBD 0, PSA 90.24, QED 0.41
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: NWIZLXLNFVCYGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.46, ALogP 2.15, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BODQJJXRLLGDOE-AYLUNBTKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 427.46, ALogP 4.19, HBA 3, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): Cc1cc(O)ccc1-c1cccc([C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: DAVBJPPTCGZHGQ-WIOPSUGQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 453.58, ALogP 5.21, HBA 4, HBD 3, PSA 98.07, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)N1C/C=C/CCCC(=O)O
InChIKey: YVTIVJFGJQZENO-UXDBMQRGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.46, ALogP 2.26, HBA 4, HBD 3, PSA 98.07, QED 0.37
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCC1
InChIKey: JLCNNKGBPPDMJV-DMFQBTPQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 337.46, ALogP 3.12, HBA 3, HBD 2, PSA 77.84, QED 0.45
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: QVNUOLHHXUUNEH-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.33, ALogP 3.89, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2Br)n1
InChIKey: SGOAGEQZKZTRSW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 561.46, ALogP 5.66, HBA 5, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: YWAPUIQWVUXRRW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.22, ALogP 2.48, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2cccc(Cl)c2)c1
InChIKey: HWJIRHWLJWIICT-JUBFZCQHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2Cl)c1
InChIKey: OEHMXTMWNITFGU-JGFNQCIISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 455.98, ALogP 5.62, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: MDWFJTBWOFNAQX-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.44, ALogP 2.75, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MOTJYLIHRABCOF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.47, ALogP 3.03, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: NQPIHEUUYRAYII-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 364.42, ALogP 2.29, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: UJVIDDIDLMDARE-JTQLQIEISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.25, ALogP 2.87, HBA 3, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIKey: PLCPLXITTDSMSK-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.41, ALogP 2.65, HBA 5, HBD 2, PSA 126.61, QED 0.56
Compound (SMILES): N[C@@H](CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: UKLIIGXGTPSYBF-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.43, ALogP 2.03, HBA 5, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)O
InChIKey: QIQXTHQIDYTFRH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.48, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: RGWARUXYVDMFDB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 560.66, ALogP 4.3, HBA 7, HBD 2, PSA 141.22, QED 0.32
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2C(N)=O)n1
InChIKey: ZTVQIQDECDMCAI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 525.59, ALogP 4, HBA 6, HBD 3, PSA 150.17, QED 0.31
Compound (SMILES): COC(=O)c1cc2ccccc2cc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: COBIVKOGOVIEAB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 540.6, ALogP 4.69, HBA 7, HBD 2, PSA 133.38, QED 0.3
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: QOYHHIBFXOOADH-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.58, ALogP 5.31, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1
InChIKey: ITJNARMNRKSWTA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET in human HEK293 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: OJFSXZCBGQGRNV-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccncc2)n1
InChIKey: VXESXFNPRURVHH-UHFFFAOYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97687
Assay: Inhibition of rat NTPDase1 expressed in CHO cells using ATP as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by malachite green reagent-based assay
Measurement: IC50 = 47580 nM (pChEMBL 4.320000171661377)
Descriptors: MW 201.23, ALogP 1.58, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIKey: HXNNABWLGZRTMD-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.41, ALogP 3.76, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: QBEPFOSJXFSZBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki = 23932 nM (pChEMBL 4.619999885559082)
Descriptors: MW 346.41, ALogP 1.37, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): O=C(CCc1ccccc1)NCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GZQRNXJPJXICJZ-DEOSSOPVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.48, ALogP 4.38, HBA 4, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: NZVNFHULUBKMQI-VWLOTQADSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 573.51, ALogP 4.77, HBA 4, HBD 3, PSA 112.57, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DERZBLKQOCDDDZ-JLHYYAGUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.52, ALogP 5.11, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cccs3)n2)CC1
InChIKey: ADGCARVTPQCUGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.42, ALogP 5.85, HBA 4, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cccs3)n2)CC1
InChIKey: CKSMNIPCJNWJND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 460.43, ALogP 5.76, HBA 4, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(-c2ccccc2)c1
InChIKey: PEKKXPQQEMTGJG-GNYUZVITSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 421.54, ALogP 4.97, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccc(C(F)(F)F)o1
InChIKey: OPSCHTQVFRPQFQ-PYYZMMIDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity was determined against prostanoid EP4 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 403.4, ALogP 3.91, HBA 4, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): O=C(O)C(CCS(=O)(=O)Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: WLJUNQUGIMIQDZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.47, ALogP 3.85, HBA 5, HBD 2, PSA 117.61, QED 0.39
Compound (SMILES): O=C(O)C(CCSCc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: JUPHQCOZPHPYPF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.47, ALogP 5.17, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cnco3)n2)CC1
InChIKey: NXAGLLLVGMCGGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.35, ALogP 4.69, HBA 5, HBD 1, PSA 71.26, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: UTIFBMOIOKNYIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 462.36, ALogP 4.51, HBA 4, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: FOYMTZMTURRROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.37, ALogP 4.42, HBA 4, HBD 2, PSA 73.91, QED 0.59
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YPFMIDPFYUISLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.43, ALogP 1.76, HBA 4, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: HFNHAPQMXICKCF-FDMLFMOBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1388.59
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(OC)cc3OC)c(C)nn12
InChIKey: YGIHMRSIPWHSFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist potency in hCRF1 stimulated adenylate cyclase assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.51, ALogP 4.66, HBA 6, HBD 0, PSA 51.89, QED 0.57
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HKGPUBHAVBDTQE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.44, ALogP 2.64, HBA 4, HBD 0, PSA 47.1, QED 0.7
Compound (SMILES): CN(C)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: SCPDBFOEQCPCKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 421.37, ALogP 4.1, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UINIZMWHKSTUGR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 using [3H]-raclopride radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.42
Compound (SMILES): CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: FRVJJTAZZDAYNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 439.36, ALogP 4.19, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3cc(O)ccc3c2=O)CC1
InChIKey: KUQJDAMRVKQSPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding activity against [3H]haloperidol as radioligand for Dopamine receptor D2
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.43, ALogP 2.13, HBA 6, HBD 2, PSA 95.4, QED 0.63
Compound (SMILES): CCC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21
InChIKey: AJWHFWHDAUENOT-CRRLPVGBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 4.74, HBA 4, HBD 2, PSA 107.56, QED 0.28
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: IXPROWGEHNVJOY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Affinity for the Corticotropin releasing factor receptor 1 (CRHR1) was determined in rat brain
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.56, ALogP 5.9, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: RJKIATOONRELLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 462.35, ALogP 5.38, HBA 4, HBD 1, PSA 58.37, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: KSZMCVDTZBUUIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 444.36, ALogP 5.29, HBA 4, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(C(=O)N(C)C)[C@H]2C3)c1
InChIKey: DUMSRSLPMAIPHR-NIYJGHKDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 517.67, ALogP 4.48, HBA 4, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3cc(-c4cccc(C(=O)N(CC)CC)c4)ccc3C[C@@H]21
InChIKey: REKIMMLUXVOHRM-NIYJGHKDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.67, ALogP 4.53, HBA 4, HBD 3, PSA 119.59, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OCCCc2ccccc2)c1
InChIKey: OJRKQKMPNJUKML-HWIYEDSRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated Coagulation factor X
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 608.78, ALogP 6.57, HBA 5, HBD 2, PSA 116.79, QED 0.13
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: PKZXLMVXBZICTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 40 mins by LANCE Ultra cAMP assay
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 393.87, ALogP 3.92, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)N2CCC(F)(CNCc3cccc(N(C)C)n3)CC2)cc1Cl
InChIKey: ZVOKHVDANBFMRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 418.94, ALogP 3.84, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: MYTAWDDCNSLHLR-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 956.16, ALogP 0.49, HBA 13, HBD 11, PSA 324.13, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: IJGPRDDBPJQNHV-ZTYVOHGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 981.21, ALogP 0.87, HBA 13, HBD 11, PSA 321.47, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WGWQXWVBUHKAKM-QJCLFNHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 954.19, ALogP -0.71, HBA 13, HBD 11, PSA 335.71, QED 0.04
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(N3CCC3)n2)CC1
InChIKey: LNIQZQYUYOSMFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 433.38, ALogP 4.24, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-ZJJOJAIXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 3 of male guinea pig lung membrane
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mins by liquid scintillation counting
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FIIDZOKJHSIFSD-MRNVWEPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]- DPDPE (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 934.1, ALogP 0, HBA 13, HBD 11, PSA 332.75, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC
InChIKey: NMHKTASGTFXJPL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 592.78, ALogP 6.54, HBA 8, HBD 1, PSA 110.03, QED 0.07
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-MFACQUFMSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 3 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): O=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: NUZWLKWWNNJHPT-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
InChIKey: WMFBGXXJQTWHFB-CZAZUPBQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 625.73, ALogP 1.98, HBA 7, HBD 4, PSA 149.84, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O
InChIKey: SAPCBHPQLCZCDV-CHPWDEGWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1497.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: SZGFQXFUGCPTJD-JNRWAQIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]- DPDPE (Opioid receptor delta 1-selective radioligand)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 875.08, ALogP -0.44, HBA 12, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-XNSJETLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human SERT expressed in COS7 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: FUFHRWPFPLHLRL-OTMGAWPESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of the receptor corticotropin releasing factor receptor with peptidic agonists
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 4616.42
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3nccs3)n2)CC1
InChIKey: NYFVZSBKYHXQCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.41, ALogP 5.25, HBA 5, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3nccs3)n2)CC1
InChIKey: NTCYZWZXRNJMAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.42, ALogP 5.15, HBA 5, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
InChIKey: FGGSNQOBRJVAKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.44, ALogP 4.03, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: AYTWCJSQTGWMEQ-LJXGPVSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound is tested in vitro in guinea pig ileum (GPI) assay mediated by Opioid receptor mu 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 781.91, ALogP -1.87, HBA 10, HBD 10, PSA 307.03, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AZBYBIVLEPNUQU-YXAWXADKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 612.68, ALogP -0.92, HBA 8, HBD 8, PSA 243.04, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: AAVSVNSRXLRHJZ-DSYPUSFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of opioid receptor mu in guinea pig ileum (GPI)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.55, ALogP -1.06, HBA 7, HBD 7, PSA 213.94, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-LJXGPVSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N(C)C)cc2)n1
InChIKey: WGPQOBMGPFXDSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human His6-tagged CDK2/cyclin E expressed in baculovirus infected insect Sf9 cells using Histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.43, ALogP 3.3, HBA 7, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: CCUGUSMEABKPDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.9, ALogP 4.87, HBA 4, HBD 1, PSA 58.37, QED 0.59
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: IKGYVUZSXPRLMO-ZWKOTPCHSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity was evaluated on serine protease Chymotrypsinogen
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 412.36, ALogP 3.51, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCCc2ccccc2)CC(=O)NO)cc1
InChIKey: JXKHWYPWBNGVBP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.46, ALogP 2.76, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: OTAKXFOXYSLTCG-KNSFHFJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 5808 nM (pChEMBL 5.239999771118164)
Descriptors: MW 722.01, ALogP 4.15, HBA 8, HBD 6, PSA 174.96, QED 0.12
Compound (SMILES): COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-AATRIKPKSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1
InChIKey: PDHAOJSHSJQANO-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 31450 nM (pChEMBL 4.5)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BCUGCHZRMKTPMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity constant measured against M2 muscarinic receptor in rat heart
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.63, ALogP 4.54, HBA 5, HBD 1, PSA 68.78, QED 0.55
Compound (SMILES): CN[C@H](CC(=O)O)C(=O)O
InChIKey: HOKKHZGPKSLGJE-GSVOUGTGSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Activity at rat NR1/NR2D receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 147.13, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: WVGPGNPCZPYCLK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.3, ALogP -1.5, HBA 9, HBD 3, PSA 116.76, QED 0.63
Compound (SMILES): CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: SRLMLQNXERJQPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in A9 cells by scintillation counting analysis
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 462.64, ALogP 5.14, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): N[C@@]1(C(=O)O)C[C@@H]2C[C@H]1[C@H]2C(=O)O
InChIKey: JCGJEPFYMOHIDP-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 4
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIKey: BGIIQHLOAQSIFC-RBUKOAKNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 429.48, ALogP 4.42, HBA 3, HBD 2, PSA 77.84, QED 0.48
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GPIAAPGFNDKAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 1.53, HBA 6, HBD 0, PSA 90.24, QED 0.43
Compound (SMILES): Fc1ccc(CN(C2=NCCN2)c2c(Cl)cccc2Cl)cc1
InChIKey: QONNLUMTBIZJFP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): CCS(=O)(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: HVSJHHXUORMCGK-KGLIPLIRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.4, ALogP 1.41, HBA 5, HBD 1, PSA 90.63, QED 0.91
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(NC(=O)c4cccc(OC)c4)ccc3C[C@H]2O)cc1
InChIKey: KCRNOVULDSNKBZ-DNQXCXABSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current by voltage clamp technique
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.56, ALogP 3.45, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIKey: HXUICTWMWMKWSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 327.34, ALogP 2.3, HBA 5, HBD 0, PSA 83.76, QED 0.48