lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIKey: ACISHMVGWWWZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: GXENQLUSOCKXDN-TXIPYEPDSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against Cathepsin K
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
InChIKey: JUVSFLKQLLWIKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR delta chimera
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 652.59, ALogP 7.23, HBA 7, HBD 1, PSA 105.5, QED 0.08
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1
InChIKey: VKBDUVWMGIHBQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: SWFLTQBMIJVLEP-YIYRCGFGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.43, ALogP 0.74, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3)ncn2)cc1
InChIKey: WPZUVTPBEBLLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3.27, HBA 7, HBD 3, PSA 82.54, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nc[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: HHYXMPLEGVKQIW-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.44, ALogP 5.76, HBA 4, HBD 1, PSA 54.04, QED 0.45
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1O
InChIKey: DZYRGJKHEGXOCR-OWOJBTEDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angiotensin I (1.2 mM) and [gamma-32P]-ATP (50 pM)
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): Oc1cccc(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: QUGCFFKLKWANMQ-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as induction of calcium influx at 30 uM after 6 mins by Fluo-4 dye-based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: RZPNUGYTWCJSIR-OWOJBTEDSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): N[C@H](CS)CCCS(=O)(=O)[O-].[Na+]
InChIKey: TVNGTMFRIMNFGD-JEDNCBNOSA-M
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 199.3, ALogP -0.09, HBA 4, HBD 3, PSA 80.39, QED 0.43
Compound (SMILES): NC(CS)CCCP(=O)(O)O
InChIKey: JSOSSSCHBZSRLM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 199.21, ALogP 0.2, HBA 3, HBD 4, PSA 83.55, QED 0.38
Compound (SMILES): NC(CS)CCP(=O)(O)O
InChIKey: FFGSNBMDCKODRM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 185.19, ALogP -0.19, HBA 3, HBD 4, PSA 83.55, QED 0.36
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): NC(CS)CCC(C(=O)O)C(=O)O
InChIKey: WNORPFGYLPQIGJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 207.25, ALogP -0.19, HBA 4, HBD 4, PSA 100.62, QED 0.36
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
InChIKey: JZXIDVJITODWRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.47, ALogP 3.14, HBA 8, HBD 3, PSA 106.33, QED 0.5
Compound (SMILES): CN(CCC[C@H](N)C(=O)O)C(=N)N
InChIKey: XKCWNEVAXQCMGP-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was evaluated for inhibitory activity against iNOS obtained from RAW 264.7 cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.23, ALogP -1, HBA 3, HBD 4, PSA 116.43, QED 0.33
Compound (SMILES): N[C@H](CS)CCCC(=O)NO
InChIKey: LWWKONXAIGCIEZ-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 178.26, ALogP -0.08, HBA 4, HBD 4, PSA 75.35, QED 0.27
Compound (SMILES): N[C@H](CS)CCS(=O)(=O)[O-].[Na+]
InChIKey: INAUCVJLUCTCIR-WCCKRBBISA-M
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.27, ALogP -0.48, HBA 4, HBD 3, PSA 80.39, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NPETVIGHYFRZJN-KJMDXERQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: USVMISOISDWWBE-ASCMOBCVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NC(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)c1
InChIKey: JODNVGYVQPMCKV-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity by increase in cAMP levels in chinese hamster ovary cells (CHO) cells stimulated by human Beta-1 Adrenoceptor was determined
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.6, ALogP 4.29, HBA 5, HBD 5, PSA 126.92, QED 0.23
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIKey: BFEVMCZTMCQMQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 3.27, HBA 7, HBD 3, PSA 82.54, QED 0.53
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DIWXPXNCGSGMLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: ABCWIDLSWVPNPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR delta chimera
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 624.52, ALogP 7.21, HBA 7, HBD 1, PSA 114.99, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: YRDLDJLGHRTHHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR delta chimera
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 607.63, ALogP 7.08, HBA 6, HBD 1, PSA 105.76, QED 0.18
Compound (SMILES): N[C@@H](CS)CCCC(=O)O
InChIKey: ZIPKWPPCKXBHEO-RXMQYKEDSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): N[C@H](CS)CCCC(=O)O
InChIKey: ZIPKWPPCKXBHEO-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nn(C3CCCCC3)nc2n(CCC)c1=O
InChIKey: PQVUCZDOKIHEBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 319.41, ALogP 2.08, HBA 7, HBD 0, PSA 74.71, QED 0.85
Compound (SMILES): CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CCJJPOCNADHZMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
InChIKey: FEEKGGYBLXCKCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 397.45, ALogP 3.4, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CCN1CNS(=O)(=O)c2ncccc21
InChIKey: YUNAWRDISADKIN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 213.26, ALogP 0.16, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
InChIKey: JUCGBCAPXDBWDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.36, ALogP 4.03, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): CC(C[C@H](N)CS)C(=O)O
InChIKey: IKZNLXWHQKRPMU-AKGZTFGVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 163.24, ALogP 0.35, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): NC(CS)CC(C(=O)O)C(=O)O
InChIKey: OJYUNKKSBJSEAT-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 193.22, ALogP -0.58, HBA 4, HBD 4, PSA 100.62, QED 0.35
Compound (SMILES): O[C@@H](CNCC1CCN(CCC(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c12
InChIKey: KYEXTNNLWDSEAZ-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 449.52, ALogP 4.31, HBA 4, HBD 3, PSA 60.52, QED 0.46
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIKey: PCSKJPPAHVCSPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C2CCCC3CCCCC32)CC1
InChIKey: UXEWRPZUKRZGHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.52, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)c3c(ncn3CC)n2)nc1OC
InChIKey: UIVOBRCKHLHLLQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against phosphodiesterase 5 (PDE5) from human platelet
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 513.58, ALogP 3.86, HBA 13, HBD 2, PSA 134.54, QED 0.28
Compound (SMILES): N#Cc1cccc(Nc2nc3ncnc-3c(O)[nH]2)c1
InChIKey: RXGMEHOWSFEEQO-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 252.24, ALogP 1.63, HBA 6, HBD 3, PSA 110.51, QED 0.64
Compound (SMILES): CCN1c2ncc(COc3cccnc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VMLPTJUPIGUEIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.85, ALogP 3.85, HBA 6, HBD 0, PSA 71.45, QED 0.62
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: DHFDEKVMYBIZAL-FVXGQCTOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.35, ALogP 5.42, HBA 4, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): c1ccc(-c2ccc(CC3CN4CCC3CC4)cc2)cc1
InChIKey: QBLZXWRXSWVMCP-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.41, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCN1c2ncc(CCc3ccc4ccccc4c3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: FESKECLMGVLGFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.5, ALogP 5.3, HBA 4, HBD 0, PSA 49.33, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1C1CCCC1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZUMYWWOOYMHLPE-JOHXPNBHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BFPUIOQNJUXNHM-ZLTNKZLJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CCN(C)C[C@@H]1C2
InChIKey: HJJZPUSYYMDGED-MHECFPHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 89.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 395.55, ALogP 3.5, HBA 3, HBD 2, PSA 59.57, QED 0.83
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C(C)C)C(C)C)c(C)c3C[C@H]2C1
InChIKey: ZVRPBAYLTRVIMH-KDYSTLNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO from mouse brain homogenate Mu opioid receptor
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.63, ALogP 4.67, HBA 3, HBD 2, PSA 59.57, QED 0.71
Compound (SMILES): N=C(N)c1ccc2c(ccn2CCCCn2ccc3cc(C(=N)N)ccc32)c1
InChIKey: ZTBSRVFCHBNOEV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition constant against Urokinase
Measurement: Ki = 9960 nM (pChEMBL 5)
Descriptors: MW 372.48, ALogP 3.64, HBA 4, HBD 4, PSA 109.6, QED 0.23
Compound (SMILES): CN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1
InChIKey: RTBUCTZBKMKWAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.49, ALogP 4.02, HBA 4, HBD 2, PSA 45.76, QED 0.44
Compound (SMILES): CCN1c2ncc(N)cc2C(=O)N(C)c2cccnc21
InChIKey: ZQEDJHKILXMIFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 269.31, ALogP 1.81, HBA 5, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: XTZOFNNUVVUZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 407.91, ALogP 4.25, HBA 5, HBD 1, PSA 75.35, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCC[C@@H]2C(=O)O)CC[C@H]1c1ccccc1
InChIKey: HZGJNOIOQNCQTF-MAPGQBHESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 692.81, ALogP 5.11, HBA 6, HBD 1, PSA 127.77, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCC2C(=O)O)CC[C@H]1c1ccccc1
InChIKey: HZGJNOIOQNCQTF-FUJCLPHHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 692.81, ALogP 5.11, HBA 6, HBD 1, PSA 127.77, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCC(=O)O)CC[C@H]1c1ccccc1
InChIKey: CVNADDFZCBWJEZ-UJOGNLFBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.75, ALogP 4.24, HBA 6, HBD 2, PSA 136.56, QED 0.41
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(I)nc21
InChIKey: KZBYGJHGWIMULJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.33, ALogP 4.01, HBA 5, HBD 0, PSA 62.22, QED 0.41
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CKKSVVDATCYHNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.89, ALogP 4.66, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): CCN1c2ncc(CCc3ccc(NS(C)(=O)=O)cc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: ZCJQLKFFVWRZLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 486, ALogP 4.03, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NHIDZXMAMOZUNW-GAUDMLSGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 511.58, ALogP 1.81, HBA 7, HBD 4, PSA 143.06, QED 0.34
Compound (SMILES): CN(CCOCCNC(=S)Nc1cccc2ccccc12)Cc1ccccc1
InChIKey: QWSNDOLNOYZUGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.56, ALogP 4.27, HBA 3, HBD 2, PSA 36.53, QED 0.42
Compound (SMILES): COc1ccc2c(c1O)C13CCN(C)C(C2)C12C=CC1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2
InChIKey: ZRGVFUGLXNQEIK-GKGBAPQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for its ability to displace [3H]Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 456.59, ALogP 4.12, HBA 5, HBD 1, PSA 54.29, QED 0.71
Compound (SMILES): CCN1c2ncc(CCc3ccccc3C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: DQPBPIBEYGXXRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C(=O)OC)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VECCARSSBYBIFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.91, ALogP 3.84, HBA 7, HBD 0, PSA 88.52, QED 0.43
Compound (SMILES): COCCOc1cc2c(cc1OC)Cc1c(Nc3ccc(Cl)cc3Cl)ncnc1N2
InChIKey: KSKVKJBGARBSTO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase dependent cellular proliferation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.32, ALogP 5.21, HBA 7, HBD 2, PSA 77.53, QED 0.38
Compound (SMILES): COc1cc(Nc2ncnc3c2Cc2cc(OC)c(OC)cc2N3)c(Cl)cc1Cl
InChIKey: OASGPOFUPJRABR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase dependent cellular proliferation
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 433.3, ALogP 5.2, HBA 7, HBD 2, PSA 77.53, QED 0.45
Compound (SMILES): N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
InChIKey: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]EBOB binding to human GABA-A receptor beta3 subunit (range 1-28)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.15, ALogP 4.28, HBA 5, HBD 1, PSA 90.69, QED 0.56
Compound (SMILES): CCN1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(CC)CC)c(C)c3C[C@H]2C1
InChIKey: LCXJNOQXEGZLDX-UQBPGWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against Opioid receptor mu 1 using [3H][D-Ala2, MePhe4, Gly-ol5]-enkephalin as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.57, ALogP 3.89, HBA 3, HBD 2, PSA 59.57, QED 0.79
Compound (SMILES): CN(CCOCCNC(=S)NC1CCCCC1)Cc1ccccc1
InChIKey: TWNJMCYHYFBDME-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 349.54, ALogP 2.93, HBA 3, HBD 2, PSA 36.53, QED 0.53
Compound (SMILES): CN(CCOCCNC(=S)Nc1ccc(Cl)cc1)Cc1ccccc1
InChIKey: YXIDPUJWSXNQBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.94, ALogP 3.78, HBA 3, HBD 2, PSA 36.53, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)c2ccccc21
InChIKey: HHXMAUKRPCOLOF-ZHRRBRCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Receptor binding affinity towards opioid receptor mu
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 417.38, ALogP 5.32, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): C[C@@H]1Cc2ccccc2[C@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: JJHUGZVLLUVXKL-ZHRRBRCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Receptor binding affinity towards opioid receptor mu
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.38, ALogP 5.15, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCN1c2ncc(CCc3cccc(N=[N+]=[N-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: VJUXOPOSCNTTQJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.9, ALogP 5.61, HBA 5, HBD 0, PSA 98.09, QED 0.23
Compound (SMILES): CCN1c2ncc(CCc3cccc(NS(C)(=O)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: YYGQFCOCJWRYJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486, ALogP 4.03, HBA 6, HBD 1, PSA 95.5, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)CC[C@H]1c1ccccc1
InChIKey: SRWIIOHNLRVGGY-MIPYOGIXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 5.12, HBA 5, HBD 1, PSA 107.46, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2CCc3ccccc3C2)CC[C@H]1c1ccccc1
InChIKey: SKAQSYFAUOJFGY-FRXPANAUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.69, ALogP 5.67, HBA 4, HBD 0, PSA 70.16, QED 0.42
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N[C@@H](CCc1ccccc1)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: PXBIWIYMDZPXMF-CONSDPRKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.76, ALogP 4.7, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): COC12C=CC34C[C@@]1(C)C(c1ccccc1)=N[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: DIWFHEYPDQRWTR-IRLVDXFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for its ability to displace [3H]Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 426.56, ALogP 4.11, HBA 4, HBD 1, PSA 45.06, QED 0.74
Compound (SMILES): CCN1c2ncc(CCc3ccnc(CO)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: NVNZPDYBQNEBRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.9, ALogP 3.55, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: SQZJOEJUKUFRRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.91, ALogP 4.37, HBA 5, HBD 0, PSA 62.22, QED 0.6
Compound (SMILES): COc1ccc2sc3c(c2c1)NCCNC3=O
InChIKey: YLQOELRYUQBERL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.31, ALogP 2.07, HBA 4, HBD 2, PSA 50.36, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nnn2-c2ccc(Cl)cc2N)n(C)c1=O
InChIKey: ZEOAJOMXAZQEIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 306.71, ALogP 0.05, HBA 8, HBD 1, PSA 100.73, QED 0.64
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C)cc(C)c1/C=C/c1cccc(C(=O)O)c1
InChIKey: ODSSNBPRHXSYQI-ZHACJKMWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by cell based assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 508.4, ALogP 8.02, HBA 4, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N(CCC1CCCCC1)CC(=O)N1CCC[C@H]1C(=O)O
InChIKey: RSIQDPURTVMVBZ-KYJUHHDHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.73, ALogP 4.31, HBA 4, HBD 3, PSA 122.81, QED 0.29
Compound (SMILES): CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)CC1CCCCC1
InChIKey: ZCGOYUREWVPOPX-UIOOFZCWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.69, ALogP 3.87, HBA 4, HBD 3, PSA 122.81, QED 0.38
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.33, ALogP 4.32, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2C31CCN(C)C4Cc2ccc(O)cc21
InChIKey: VAZGOUQKUKGVDX-GRHZWHQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for its ability to displace [3H]Cl-DPDPE from delta opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DPDPE
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 1, PSA 35.94, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YVSKXYRRWPMEKU-KJMDXERQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HLWBCBXXQHEMJA-MVWJYJSVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.43, ALogP 1.73, HBA 5, HBD 3, PSA 104.73, QED 0.66
Compound (SMILES): Cc1cc(C)c(OCC2C[C@@H](O)CC(=O)O2)c(C(Cl)C2CCCCC2)c1
InChIKey: JEIUHLQCZMJKSE-ZRZPHAQCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.91, ALogP 4.61, HBA 4, HBD 1, PSA 55.76, QED 0.6
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1C(F)(F)C1CCCCC1.[Na+]
InChIKey: BXIJELHPJYEOIR-JRLNIEDVSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.3, ALogP 4.63, HBA 4, HBD 3, PSA 86.99, QED 0.52
Compound (SMILES): CC(C)c1cc(SC(C)(C)Sc2cc(-c3ccc(F)cc3)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c2)cc(-c2ccc(F)cc2)c1[O-].[Na+].[Na+]
InChIKey: GOUUNMKZFZYPAM-ZSWBTJSYSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 710.91, ALogP 9.84, HBA 7, HBD 4, PSA 107.22, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)OC1O)C(C)C
InChIKey: SKSZJGAFHISZNB-JZRNZGBLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 502.48, ALogP -2.79, HBA 9, HBD 7, PSA 237.53, QED 0.13
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: JISVFSBNJCUDHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.88, ALogP 4.06, HBA 5, HBD 0, PSA 62.22, QED 0.63
Compound (SMILES): CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(C#N)nc21
InChIKey: VDSWAYVUYIUVIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 384.44, ALogP 3.28, HBA 6, HBD 0, PSA 86.01, QED 0.69
Compound (SMILES): Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding constant for ABL1(E255K) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 5.01, HBA 4, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1F)c1ccccc1NCc1ccc(F)cc1
InChIKey: JIQFOEIRNIDVOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of vascular endothelial growth factor receptor 1
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 338.36, ALogP 4.83, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NCc1ccncc1
InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.81, ALogP 4.6, HBA 3, HBD 2, PSA 54.02, QED 0.72
Compound (SMILES): CC(C)c1c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc2ccccc12.[Na+]
InChIKey: XACMVNVZYXZPQD-FJGRWCOESA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.6, ALogP 6.39, HBA 4, HBD 3, PSA 86.99, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nnn2C2CC3CCC2C3)n(C)c1=O
InChIKey: ZELJNLMGDXEHGG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.31, ALogP 0.19, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): Cn1c(=O)c2nn(C3CC4CCC3C4)nc2n(C)c1=O
InChIKey: NSVHRFFIITVTLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 275.31, ALogP 0.19, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JSXUSWTTXWMCJW-ZRENRBBTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.5, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NETBIBQTHPVZHP-FGJWLUJVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.51, ALogP 0.43, HBA 8, HBD 5, PSA 180.36, QED 0.26
Compound (SMILES): COc1ccc(NC(=S)NCCOCCN(C)Cc2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: IIFXEZWTVNGNEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 448.55, ALogP 3.05, HBA 7, HBD 2, PSA 98.13, QED 0.22
Compound (SMILES): CN(CCOCCNC(=S)NC(=O)c1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIKey: SYZVDDNPSVYYEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.5, ALogP 2.35, HBA 6, HBD 2, PSA 96.74, QED 0.27
Compound (SMILES): CC(C)CC(NC(=O)[C@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JCMFZVGDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): CC(C)CC(NC(=O)[C@@H](CCC(=O)O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CLKQXEGDLZQTME-JIMMVCRISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Caspase-3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 486.52, ALogP 1.73, HBA 7, HBD 4, PSA 151.26, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(C)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: DPCXVXNEMYTZOE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.44, ALogP 2.15, HBA 7, HBD 2, PSA 102.42, QED 0.42
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@H](C)NC3=O
InChIKey: QAQKNZRNOQBKRE-ZETCQYMHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 262.33, ALogP 2.45, HBA 4, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nnn2C2CCCCC2)n(C)c1=O
InChIKey: WUZWTVQBOWJMMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Affinity to A2 adenosine receptor was measured by the displacement of [3H]-CGS- 21680 in bovine brain striatal membrane
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 263.3, ALogP 0.33, HBA 7, HBD 0, PSA 74.71, QED 0.74
Compound (SMILES): CCN1c2ncc(CCc3ccccc3)cc2C(=O)N(C)c2ccc(C3=CCC=N3)nc21
InChIKey: JMBYPEJVVRSCIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.52, ALogP 4.83, HBA 5, HBD 0, PSA 61.69, QED 0.59
Compound (SMILES): CCN1c2ncc(CCc3cccc(F)c3)cc2C(=O)N(C)c2cccnc21
InChIKey: QHRNKMUAIFHYDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.44, ALogP 4.15, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): CCN1c2ncc(CCc3ccccc3N)cc2C(=O)N(C)c2cccnc21
InChIKey: GEJXMFWZAITGKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.46, ALogP 3.59, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(CN3CCN(c4ccccc4)CC3)cc(Br)cc2C(=O)NO)cc1
InChIKey: JIYWMQDJGOAJMD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotease-9.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 589.51, ALogP 3.72, HBA 7, HBD 2, PSA 102.42, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: PQLCRZRLEMXTBT-KJMDXERQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.46, ALogP 1.66, HBA 5, HBD 3, PSA 104.73, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1[C@@H](C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)CC[C@H]1c1ccccc1
InChIKey: HCYMETTZLITVBX-MIPYOGIXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for displacement of [3H]-L-364,718 from Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.71, ALogP 4.52, HBA 5, HBD 1, PSA 113.25, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: BYTNEISLBIENSA-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of human farnesoid X receptor
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 542.85, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCN1c2ncc(CCc3cccc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LVLYKMQPZNKKHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 406.92, ALogP 4.97, HBA 4, HBD 0, PSA 49.33, QED 0.57