lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C1CCCCC1
InChIKey: ODDKZVGUSWSOTF-ORAXJMLRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y2 receptor expressing LN319 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1700.97
Compound (SMILES): CCCc1c(OCCOc2ccc(CCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: FOMOCBCBTUUCOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YVXIYVAUZBEBGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: KZOKREKJZZEWAD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 622.73, ALogP 2.33, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): N=C(N)c1cccc(CNc2ccc3ccn(-c4cccc(C(=N)N)c4)c3c2)c1
InChIKey: GFYDZCWESBPIFI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.47, ALogP 3.81, HBA 4, HBD 5, PSA 116.7, QED 0.26
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NC(=O)c4cccc(C(=N)N)c4)cc32)cc1
InChIKey: KKHFYGCPCQZFRA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of bovine trypsin.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.45, ALogP 3.45, HBA 4, HBD 5, PSA 133.77, QED 0.26
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KWLKTEPEDKFNSG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 731.85, ALogP 5, HBA 13, HBD 2, PSA 186.39, QED 0.13
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNCTYOZUGJEKBK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.39, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: GLRQVFXONJDZOI-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.5, ALogP 6.36, HBA 3, HBD 4, PSA 89.58, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VFJFHKSDNUMTES-HXUWFJFHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.51, ALogP 4.94, HBA 2, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: ASUNSLBCCFVKJD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibitory potency for preventing ET-1 induced constriction of rat aortic rings (ETA receptor)
Measurement: Kd = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 696.83, ALogP 5.25, HBA 12, HBD 2, PSA 171.59, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCO
InChIKey: FPZOGKSKYWZFIO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Potency on ETA receptor assessed by inhibition of the contraction induced by ET-1 in rat aortic rings
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 575.65, ALogP 4.21, HBA 10, HBD 2, PSA 145.65, QED 0.28
Compound (SMILES): Cn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: XUYWNICQFANXQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)N(CC(=O)O)C4=O)cc3)CC2)ccc1O
InChIKey: YAMUDQXLOYISEJ-NQCNTLBGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of 125 I-Iodocyanopindolol binding to Beta-2 adrenergic receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 592.7, ALogP 1.75, HBA 10, HBD 5, PSA 176.58, QED 0.24
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: VFHCWZOOWGZTFF-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.42, ALogP 4.59, HBA 5, HBD 3, PSA 117.42, QED 0.42
Compound (SMILES): N[C@@H](Cc1onc(O)c1-c1ccc(O)cc1)C(=O)O
InChIKey: AWHJMTINWUANCP-QMMMGPOBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: The compound was tested for the receptor binding affinity at Metabotropic glutamate receptor 5 using established second messenger assay systems.
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 264.24, ALogP 0.71, HBA 6, HBD 4, PSA 129.81, QED 0.64
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]
InChIKey: HWVIRUSPVVRQOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.0
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 724.99, ALogP 8.23, HBA 8, HBD 0, PSA 133.38, QED 0.05
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VADSOILOUXGLQQ-XMMPIXPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.51, ALogP 6.22, HBA 2, HBD 3, PSA 73.57, QED 0.25
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M2
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccc(N)cc1)C2C(=O)O
InChIKey: APSXUHZDZKOQMG-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 304.35, ALogP 1.36, HBA 5, HBD 2, PSA 92.86, QED 0.65
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N+]2(C)C
InChIKey: NRJDVMYLISHSNW-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]BTCP binding to the dopamine transporter.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 318.39, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@H]2C)cc1
InChIKey: JWKRKSZDOLYLPR-AUSIDOKSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 6061 nM (pChEMBL 5.2170000076293945)
Descriptors: MW 379.55, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.8, HBA 6, HBD 3, PSA 112.71, QED 0.44
Compound (SMILES): NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.41, HBA 6, HBD 3, PSA 112.71, QED 0.47
Compound (SMILES): CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XWZIZWWEAJZAMO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 308.34, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: KYTLMUVGULFASG-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.45, ALogP 3.93, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: OLUONKODHNDKJM-HQRWHSCBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibitory activity against human dopamine receptor D3 at 10 uM
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 585.77, ALogP 5.9, HBA 6, HBD 1, PSA 85.39, QED 0.34
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccccc1
InChIKey: MKJHQNPSJUWWHN-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.51, ALogP 5.46, HBA 2, HBD 4, PSA 80.35, QED 0.22
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC3CC3)C[C@@H]2C)cc1
InChIKey: IUJRGVLXTDRYRT-HFZDXXHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 2383 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.61, ALogP 5.43, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(C)C[C@@H]2C)cc1
InChIKey: JWKRKSZDOLYLPR-WMZHIEFXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Affinity of [3H]U-69593 to opioid receptor kappa 1 from rat brain
Measurement: Ki > 6061 nM (pChEMBL 5.2170000076293945)
Descriptors: MW 379.55, ALogP 4.65, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 430.3, ALogP 3.86, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-WGTDLESSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]- TIPPsi against Opioid receptor delta 1
Measurement: Ki = 0.153 nM (pChEMBL 9.8100004196167)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C1NC(=O)C(COCc2ccccc2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: DDHOTWKNHXEMKO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Gelatinase B, matrix metalloprotease-9
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.43, ALogP 3.3, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: KNZSXUMSPZBUEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 389.46, ALogP 3.83, HBA 5, HBD 1, PSA 67.59, QED 0.42
Compound (SMILES): CC(=N)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: HQPGNMVVNXSKCR-LJQANCHMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.43, ALogP 4.43, HBA 2, HBD 4, PSA 80.35, QED 0.32
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: LXOVGKBHKVGVOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Mycobacterium lufu
Measurement: IC50 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 417.47, ALogP 2.69, HBA 7, HBD 2, PSA 124.43, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: KNJXBDULBVUQIT-MTGJIEFGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: The compound was tested in vitro for its inhibitory activity against human t-PA enzyme, activity expressed as IC50
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 456.53, ALogP -2.38, HBA 7, HBD 7, PSA 197.94, QED 0.17
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)O)cc1
InChIKey: FBIGAJNVRFKBJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 2.45, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): COCc1ccc2n1CC(N1CCN(C)CC1)c1cc(Cl)ccc1S2
InChIKey: AHDOWCJMWQLFRW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 377.94, ALogP 3.74, HBA 5, HBD 0, PSA 20.64, QED 0.81
Compound (SMILES): O=C1NCCN1CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: NPJJUFNUABZHLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.99, ALogP 2.99, HBA 5, HBD 1, PSA 43.75, QED 0.81
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccccc2)c2ncnc(N)c12
InChIKey: CWUGNRVNSPIEKA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.37, ALogP 3.98, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KOFGCEDKGQUYDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BKTYEOBBEGICIU-AREMUKBSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of human sst3 receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.61, ALogP 6.75, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C2NC(C(=O)O)CS2)c1O
InChIKey: CXFXHBNEDOKOBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 350.29, ALogP 0.49, HBA 7, HBD 5, PSA 149.21, QED 0.47
Compound (SMILES): CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LWBGXTORWSRDHX-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.35, ALogP 2.26, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCc1sc(N)nc1-c1ccccc1
InChIKey: JPFFDVPXYBZEPP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.3, ALogP 2.95, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(O)c(Cl)c([N+](=O)[O-])c1Nc1c([N+](=O)[O-])c(Cl)c(O)c(Cl)c1[N+](=O)[O-]
InChIKey: VAXGTUNIOSKHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.99, ALogP 5.09, HBA 11, HBD 3, PSA 225.05, QED 0.26
Compound (SMILES): O=C(NO)c1cc(O)c(O)c(O)c1
InChIKey: XZPJXKWQNHZMNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.13, ALogP -0.08, HBA 5, HBD 5, PSA 110.02, QED 0.24
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: NNRYJLARUIVRRO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 296.28, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1
InChIKey: UXMLHHOBOIXMAT-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=S)NC1=O
InChIKey: RHCPIVUQTCESEP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 380.51, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CCOC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.31, ALogP 2.57, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
InChIKey: WGNQPAWFLWLKBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Affinity for Prostanoid EP3 receptor expressed in CHO cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(CCc1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: DWFUVVZGNJNHKO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.4, ALogP 3.39, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 5770 nM (pChEMBL 5.239999771118164)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): CN1C(=O)NC(=O)C(C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DKXJVAHFRHPDKE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 324.34, ALogP 2.44, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2nccnc2CC1C(=O)NO
InChIKey: JFMSSTVXWKCAJH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against tumor necrosis factor alpha converting enzyme (TACE) from human acute monocytic leukemia cell line.
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 392.35, ALogP 1.27, HBA 7, HBD 2, PSA 113.88, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CNCCO
InChIKey: PISPWRJZOUBGAI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha1-beta1 adhesion using K562 cells expressing alpha-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccccc1
InChIKey: KKYWVNPRFIJNKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.78, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(CO)c3)c3ncnc(N)c23)c1
InChIKey: DHKJMXHLKKNTKJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.39, ALogP 3.17, HBA 6, HBD 2, PSA 86.19, QED 0.59
Compound (SMILES): CCOC(=O)c1cnc(NCCCNc2ncc(C(=O)OCC)c(O)n2)nc1O
InChIKey: YJJPGRNCMKXWFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 406.4, ALogP 0.95, HBA 12, HBD 4, PSA 168.68, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(-c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: WBMBLPWFXWGOMD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.2, ALogP 2.4, HBA 10, HBD 2, PSA 213.02, QED 0.58
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SUBJAJAOVHMPAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2 of bovine striatum
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: LYOPDHNZJQBGAC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIKey: BNHBAAWGODPKCE-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 463.45, ALogP 1.9, HBA 9, HBD 4, PSA 154.92, QED 0.3
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: FLEQTIDRWGGTRR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 329.2, ALogP 3.26, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(O)C(CSSCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UMGXLEJJKAWCHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 572.49, ALogP 3.13, HBA 14, HBD 4, PSA 271.22, QED 0.1
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SVBBMAZHJYPQMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human matrix metalloprotease 7
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VTTZSIFCKKPQTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.5
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 725.12, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: FUCWJKJZOHOLEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 358.3, ALogP 2.85, HBA 7, HBD 2, PSA 119.36, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1ccc(Br)c(O)c1Br
InChIKey: UEWLSRJNAUUMPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 635.93, ALogP 7.03, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): O=C(c1ccc(O)cc1O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HKDQDHNTRCZHQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2
Measurement: IC50 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 349.21, ALogP 2.05, HBA 9, HBD 2, PSA 186.95, QED 0.46
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: DNIIBGYNGASUDE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 636.75, ALogP 2.75, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): CCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: LICJLIVFDQFASY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 418.43, ALogP 3.26, HBA 5, HBD 2, PSA 88.1, QED 0.3
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCC)cc2)cc1
InChIKey: SFQDUATXFZWGHZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.46, ALogP 2.4, HBA 8, HBD 0, PSA 105.2, QED 0.54
Compound (SMILES): CNc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: XUCUUSDIHUJLCZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.37, ALogP 4.13, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OC(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: CNAGWDCLNROSMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YVXIYVAUZBEBGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: KZOKREKJZZEWAD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 622.73, ALogP 2.33, HBA 12, HBD 2, PSA 171.17, QED 0.25
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(-c2cc(OC)c(OC)c(OC)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KWLKTEPEDKFNSG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 731.85, ALogP 5, HBA 13, HBD 2, PSA 186.39, QED 0.13
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of forskolin-activated adenylate cyclase (cAMP) activity at 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNCTYOZUGJEKBK-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 487.39, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: GLRQVFXONJDZOI-HSZRJFAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 489.5, ALogP 6.36, HBA 3, HBD 4, PSA 89.58, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VFJFHKSDNUMTES-HXUWFJFHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.94, HBA 2, HBD 4, PSA 85.6, QED 0.38