lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ZDVPZVBAWYNOOH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.29, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.49
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
InChIKey: YOKSFKATMBKCHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.25, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound is evaluated for binding affinity towards Dopamine receptor D2 using [3H]spiperone in CHO cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: QCDZPARUOUZGLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration was evaluated against epidermal growth factor receptor (EGFr) tyrosine kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 475.42, ALogP 3.74, HBA 7, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): c1ccc(CN2CCC(n3ccc(-c4cnco4)c3)CC2)cc1
InChIKey: ASGPPKHUWWRTLM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.4, ALogP 3.98, HBA 4, HBD 0, PSA 34.2, QED 0.73
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): c1ccc(CN2CCC(n3cccc3)CC2)cc1
InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine receptor D4.4 expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.35, ALogP 3.33, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): CN1CCN(CCCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1
InChIKey: NMLMUNQQEDDASM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.45, ALogP 4.13, HBA 7, HBD 1, PSA 66.29, QED 0.48
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-YANBTOMASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibitory potency against Tyrosine phosphatase SHP2
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UZGZLCVPKWOCDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 335.19, ALogP 3.34, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
InChIKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity against mouse Muscarinic acetylcholine receptor M1 using cerebral cortex and [3H]pirenzepine
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 337.41, ALogP 2.38, HBA 8, HBD 1, PSA 97.33, QED 0.42
Compound (SMILES): COC1=CC(=O)c2ccccc2C1=O
InChIKey: OBGBGHKYJAOXRR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 188.18, ALogP 1.6, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GWLYGKHENDIOMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ4
Assay: Ability to displace [3H]methylscopolamine ([3H]NMS) from mouse cerebral cortex
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.43, ALogP 3.5, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity in LLC-PK1 cells by SERT binding assay by using [125I]IDAM as a radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: RBVAVRHWTOQOLQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Compound was evaluated for its inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.75, ALogP 7.06, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: ZEZTUVDVWYRRGY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Compound was evaluated for its inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.72, ALogP 6.58, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: GJIXUOZRDMDHKV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Compound was evaluated for its inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.74, ALogP 6.97, HBA 7, HBD 0, PSA 93.74, QED 0.09
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: LUOBBLNPKHVPJK-ZCJFERALSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.81, ALogP 6.1, HBA 5, HBD 2, PSA 97.98, QED 0.18
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: LMLXAFRSRSRFFX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Compound was evaluated for its inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 6.5, HBA 5, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin)
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: UYRIKGJBKKNPSC-UEQQQCIWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.23, ALogP 6.58, HBA 5, HBD 2, PSA 97.98, QED 0.17
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: BQRVLHNYCPOZSY-VWERDZHISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 621.78, ALogP 5.93, HBA 5, HBD 2, PSA 97.98, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 15.25 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2ccccc2)CC1
InChIKey: YSXFAOWWSOLDFZ-QQKHLPPFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.82, ALogP 6.27, HBA 5, HBD 2, PSA 97.98, QED 0.13
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of GAL4 fused TrkB (unknown origin) expressed in MG87 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 41.07 nM (pChEMBL 7.389999866485596)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: DAVRJXPJVSQXKU-QQKHLPPFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.27, ALogP 6.92, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: NFDWHZURYHOESQ-LMZJGDDPSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity against C-X-C chemokine receptor type 4
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.24, ALogP 6.75, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Dopamine D2 receptor functional activity was assessed via inhibition of forskolin stimulated cAMP production from Whole cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Compound was tested functionally in vitro for inducing 50% of the maximum alkaline phosphatase activity (Transactivation) against murine Peroxisome proliferator activated receptor gamma using transfection assay in CV-1 cells
Measurement: EC50 = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-LJQANCHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its inhibitory activity against the Opioid receptor delta 1
Measurement: Ki = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFWHGYUORWRMIN-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was evaluated for the [Ca2+] mobilization in stably transfected CHO-K1 cell lines expressing human Cholecystokinin type B receptor
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 782.9, ALogP 2.51, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha 1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of human alpha-thrombin (FIIa)
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of human alpha-thrombin (FIIa)
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of human alpha-thrombin (FIIa)
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of human alpha-thrombin (FIIa)
Measurement: IC50 > 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibitory constant for RTX binding to porcine spinal cord
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: HAFSYIUXFNUVMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ4
Assay: Ability to displace [3H]oxotremorine ([3H]-OXO-M) from mouse cerebral cortex
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.44, ALogP 3.09, HBA 9, HBD 2, PSA 140.71, QED 0.27
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C)C(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: UPBOZIZTMJKSPS-HMCKCBAOSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory potency against LAR
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 765.81, ALogP 3.87, HBA 11, HBD 6, PSA 236.12, QED 0.08
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Evaluated for intracellular calcium mobilization in HEK- 293 cells transfected to express human vasopressin V1a receptor (Compound 7o)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 10 nM (Rvb = 7 to 14 pM)
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 5387 nM (pChEMBL 5.269999980926514)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: PJCKCTODZPQSKT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ4
Assay: Ability to displace [3H]oxotremorine ([3H]-OXO-M) from mouse cerebral cortex
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.46, ALogP 2.79, HBA 10, HBD 3, PSA 152.74, QED 0.22
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound is evaluated for binding affinity towards recombinant human Dopamine receptor D2 using [3H]spiperone in CHO cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCC(CN(C(=O)C(=O)O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)cc1)C(=O)O
InChIKey: YMFKPQJFMJWDRV-YANBTOMASA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory potency against LAR
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 673.72, ALogP 3.12, HBA 10, HBD 5, PSA 218.1, QED 0.1
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1
InChIKey: YSANROTYHBNTDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against mouse Muscarinic acetylcholine receptor M2 using heart tissue and [3H]N-methylscopolamine
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.41, ALogP 2.38, HBA 8, HBD 1, PSA 97.33, QED 0.42
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIKey: GWLYGKHENDIOMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ4
Assay: Ability to displace [3H]oxotremorine ([3H]-OXO-M) from mouse cerebral cortex
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.43, ALogP 3.5, HBA 8, HBD 1, PSA 114.69, QED 0.38
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity for dopamine transporter expressed in LCK PK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(S(N)(=O)=O)cc43)c2c1
InChIKey: SDSZFWFNRRXLGU-UUASQNMZSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.4, ALogP 2.32, HBA 4, HBD 3, PSA 114.28, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc31)cn2C
InChIKey: IUYOPWGGWWAKPE-NVMNQCDNSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin)
Measurement: IC50 = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 411.48, ALogP 2.93, HBA 5, HBD 1, PSA 80.64, QED 0.67
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor high binding site expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to bind to human Peroxisome proliferator activated receptor delta using scintillation proximity assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity for Human PPAR alpha receptor in transcriptional activation assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of human Coagulation factor X
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of human Coagulation factor X
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of human Coagulation factor X
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of human Coagulation factor X
Measurement: IC50 > 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibitory constant for RTX binding to human spinal cord
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Receptor Binding Assay with 125I-Ghrelin: Competition experiments were performed by incubating 50 μg of LLC-PK1 membranes expressing human GHS-R1a with 15 fmol of 125I-Ghrelin and increasing concentrations of unlabeled ghrelin or with increasing concentrations of azapeptides derivatives in 0.5 mL of binding buffer. Bound radiolabelled ligand was separated from free by filtration on Whatman GF/C filters pretreated with a 1% polyethylenimine solution. Filters were washed with 2×3 mL of washing buffer (50 mM Tris-HCl, pH 7.3, 10 mM MgCl2, 2.5 mM EDTA, 0.015% Triton X-100). Filters were counted in a LKB gamma counter. Curves were analyzed using Prism software (GraphPad Software Inc).
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human V2 receptor (Compound 7o)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 100 nM (Rvb = 7 to 14 pM)
Measurement: EC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDW1
Assay: PubChem BioAssay. Biochemical screen of P. falciparum PK6.   (Class of assay: confirmatory) 
Measurement: IC50  145 nM (pChEMBL 6.839000225067139)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound is evaluated for binding affinity towards recombinant human Dopamine receptor D3 using [3H]spiperone in CHO cells
Measurement: Ki = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21
InChIKey: UORKIKBNUWJNJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.28, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity for Norepinephrine transporter (NET) expressed in LCK PK1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
InChIKey: MLKHXLFEYOOYEY-NVNXTCNLSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 353.4, ALogP 2.32, HBA 4, HBD 2, PSA 94.19, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2C
InChIKey: GNCKEUJKZQDWAH-APSNUPSMSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.43, ALogP 2.33, HBA 5, HBD 2, PSA 103.42, QED 0.68
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MIJYXULNPSFWEK-GTOFXWBISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed type inhibition of human recombinant PTP-1B expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 4.52 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor alpha Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to bind to human Peroxisome proliferator activated receptor delta using scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells by GAL4 reporter assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat ovary membranes
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCN4CCCCC4)CC3)Cc3ccccc32)cc1
InChIKey: VSJPOGSOFYKAOZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Evaluated for accumulation of cAMP in transfected HEK293 cells expressing human V2 receptor (Compound 7o)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 608.76, ALogP 6.29, HBA 4, HBD 2, PSA 81.75, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: XSHMFCLLINAWBH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as CCK EC50 measured as intracellular calcium responses at 1000 nM (Rvb = 7 to 14 pM)
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 563.61, ALogP 4.56, HBA 5, HBD 2, PSA 111.29, QED 0.32