lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: CQHDUHCWSJOZFD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 393.49, ALogP 3.63, HBA 3, HBD 3, PSA 104.78, QED 0.49
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1Cl
InChIKey: OFGFKUJAQALHEW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: SSVLGAUAXQCUDV-RBKPZRPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 721.8, ALogP 3.29, HBA 11, HBD 6, PSA 235.45, QED 0.07
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OLQFKFSAJNUOPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: AGTR1
Measurement: IC50 = 16.59 nM (pChEMBL 7.78000020980835)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): CCCCc1nc2cc(NC(=O)NC3CCCCC3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RRCSMDMRTYTELL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): CCCCc1nc2c(NC(=O)NC3CCCCC3)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: TXQAUIKPEDSUNE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): CCCCc1nc2cccc(NC(C)=O)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OUIPQXNKYCCYKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): CC1(C)SCC(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VHBJVHRRBQCXMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.53, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: JBWQROHYBATLJN-QWQZLFKVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.6, ALogP 3.64, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CSC2(C)C)CC1
InChIKey: DBCSZXGUOIJTRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.55, ALogP 2.91, HBA 5, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CO[C@H]1[C@@H]([N+](C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: MYOUXQLHWTWXON-VZYCLNPTSA-O
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.6, ALogP 4.84, HBA 5, HBD 1, PSA 57.42, QED 0.36
Compound (SMILES): O=C1OCC2(CN3CCC2CC3)O1
InChIKey: KMKUEBKSNKYZPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity in rat hippocampi against Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 183.21, ALogP 0.62, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCC1CC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: RFMWXENELMWESH-YUPKCFJISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 635.62, ALogP 0.85, HBA 11, HBD 6, PSA 235.45, QED 0.12
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCC[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JGXWWVYYNSCGMC-DVILKPFBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 678.77, ALogP 3.58, HBA 10, HBD 5, PSA 206.35, QED 0.08
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: UQURNTDDZWGTJE-JVDZYOIDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 624.59, ALogP 1.27, HBA 12, HBD 5, PSA 232.65, QED 0.15
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VKDSRCSPKCHTAW-DMFWGQTKSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 610.57, ALogP 0.88, HBA 12, HBD 5, PSA 232.65, QED 0.15
Compound (SMILES): CCCCc1nc2ccc(N3CCCCC3=O)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VDNYWPGFDZMZIL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.63, ALogP 5.79, HBA 6, HBD 1, PSA 92.59, QED 0.29
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(-c3cccs3)c2C1
InChIKey: XQAPPINGDDOWEW-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 331.5, ALogP 5.53, HBA 2, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1
InChIKey: MEGQGRDKTAMKGE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.86, ALogP 4.98, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: RWANRVIIPZQBLE-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 695.91, ALogP 3.26, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VCOPBHQIUGFACT-OIFRRMEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 703.89, ALogP 2.92, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: PWCCIOHOEWYEKW-PUPDPRJKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 765.96, ALogP 4.2, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: APLGQRPVXWWNAW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 313.44, ALogP 4.55, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C
InChIKey: HMFZJPXGIJLMTJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 313.44, ALogP 4.55, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(OCc3nc4ccccc4s3)c2)C1
InChIKey: VGXUJYGWPFXFQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.44, ALogP 3.4, HBA 6, HBD 0, PSA 68.73, QED 0.63
Compound (SMILES): CCC(CC)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: MMGHHQMLYUHLGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481, ALogP 3.76, HBA 6, HBD 4, PSA 125.89, QED 0.26
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2CC2(c2ccccc2)c2ccccc2)CC1
InChIKey: HTFPPBKBNFBYAI-ZOQLTMJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin-catalyzed hydrolysis of a standard substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 445.61, ALogP 3.62, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)/C=C\N(O)Cc1ccccc1
InChIKey: VPMHCNUHSJWJHG-KTKRTIGZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 233.31, ALogP 3.01, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCC2
InChIKey: OHTLSULMMUNZKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatal homogenate using [3H]- spiperone as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.64, ALogP 4.04, HBA 6, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): CCN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: YUAWUNMKPARPJD-VZYCLNPTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 494.6, ALogP 5.09, HBA 6, HBD 1, PSA 60.66, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CSC(C)C2=O)CC1
InChIKey: BOYYCGOYSQSWQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.53, ALogP 2.52, HBA 5, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CCCCc1nc2cccc(C)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WORSJRFHZPOINK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 398.51, ALogP 6.1, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CCCCc1nc2ccc(NC(C)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OWQKATZTCNDOIR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): CNC(=O)c1ccc(C(=O)O)cc1NC(=N)N
InChIKey: BXEJVSHCAXSLIH-UHFFFAOYSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: In vitro inhibitory activity against H1N9 strain of Influenza Neuraminidase (membrane)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 236.23, ALogP 0.05, HBA 3, HBD 5, PSA 128.3, QED 0.37
Compound (SMILES): CCCCc1nc2cccc(NC(=O)NC3CCCCC3)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BLKXPTJWHWQXCM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): COC(=O)CCC(=O)N(C)c1cccc(OCc2nc3ccccc3s2)c1
InChIKey: URIYRRZRWJKVRC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.46, ALogP 3.79, HBA 6, HBD 0, PSA 68.73, QED 0.58
Compound (SMILES): C#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: QAFIKBJSAZTLCJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 389.46, ALogP 2.86, HBA 3, HBD 3, PSA 104.78, QED 0.4
Compound (SMILES): C=CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: ARJWFIGFOOVYAR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 391.47, ALogP 3.41, HBA 3, HBD 3, PSA 104.78, QED 0.38
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2cccc3cccnc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: DLXFAPVMXCYOAD-IRRJPASUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 631.73, ALogP 2.06, HBA 9, HBD 3, PSA 172.58, QED 0.24
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl
InChIKey: MQAXGMKOSXBMHT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: NTGAQVLGLOZGLW-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.43, ALogP 4.03, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): CCOC(=O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)c(-n3ccc[n+]3C=O)cc1-2
InChIKey: HSQGWYBEDZFQPY-UHFFFAOYSA-O
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 416.8, ALogP 1.51, HBA 8, HBD 2, PSA 119.33, QED 0.37
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1
InChIKey: UXWAXGPNSGZILN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 303.83, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC[N+](C)(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: GPGZMTPPOHCJRE-HYABQPPKSA-O
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against protein tyrosine kinase of Epidermal growth factor receptor was determined
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 509.63, ALogP 5.23, HBA 5, HBD 1, PSA 57.42, QED 0.34
Compound (SMILES): O=C(NCC12CC3CC(C1)CC(CNC(=O)c1ccc(Cl)cc1Cl)(C3)C2)c1ccc(Cl)cc1Cl
InChIKey: GHVXOMCIFQWRDY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 540.32, ALogP 7.05, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIKey: PMMNGVLZSPPURC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.81, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCCCc1nc2c(NC(C)=O)cccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GGORSLNOZHLIQM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): CCCC(=O)O[C@@H]1[C@@H](O)C2(CCCC[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: QDPGIPRIQJUOHX-NJVHZXHWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.55, ALogP 1.35, HBA 9, HBD 5, PSA 197.12, QED 0.18
Compound (SMILES): C#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CO3)cc1
InChIKey: RFJPNVAPTYAFSN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 391.43, ALogP 2.3, HBA 4, HBD 3, PSA 114.01, QED 0.4
Compound (SMILES): O=C(CCC12CC3CC(CC(C3)C1)C2)Nc1ccc2[nH]ncc2c1
InChIKey: OYVPMOPWCCUAPI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 323.44, ALogP 4.5, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1)N1CCOCC1
InChIKey: YSLIZGZENLHKBF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 421.5, ALogP 3.18, HBA 4, HBD 3, PSA 102.72, QED 0.51
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6OCc3ccc(C6(C(F)(F)F)N=N6)cc3)OC4(C(=O)O5)[C@@]12O
InChIKey: SLLRJZBFNQDKDB-VUEBKWBMSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 622.55, ALogP 2.04, HBA 12, HBD 2, PSA 162.54, QED 0.38
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6OCc3ccc(C(=O)c6ccccc6)cc3)OC4(C(=O)O5)[C@@]12O
InChIKey: KNRBUMMRKAYYBS-VWIVEZEFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 618.64, ALogP 2.09, HBA 11, HBD 2, PSA 154.89, QED 0.29
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SUIWRRCXSBMAQI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 387.47, ALogP 3.14, HBA 4, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CSc1cccc(N2CCN(CCCCN3C(=O)CSC3(C)C)CC2)c1
InChIKey: PGGVCCGESXXUMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 393.62, ALogP 3.62, HBA 5, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): COC1OC(=O)[C@H](O)C12[C@H](C(C)(C)C)[C@@H](O)C1OC(=O)C3[C@@]4(O)[C@H](C)C(=O)O[C@H]4[C@H](O)[C@]132
InChIKey: UGWLJQKASRMPFQ-OKCXYNBISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.44, ALogP -1.91, HBA 11, HBD 4, PSA 169.05, QED 0.26
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(OCc3nc4ccccc4o3)c2)C1
InChIKey: ODKUUUCBOLASIW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 366.37, ALogP 2.93, HBA 6, HBD 0, PSA 81.87, QED 0.65
Compound (SMILES): O=C(O)c1cc2n(n1)C(C(=O)O)Nc1cc(Cl)c(-n3ccnc3)cc1-2
InChIKey: SEAKCYNFQSTCLA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding selectivity towards N-methyl-D-aspartate glutamate receptor 1 was determined by using [3H]- glycine/NMDA
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 359.73, ALogP 2.1, HBA 7, HBD 3, PSA 122.27, QED 0.65
Compound (SMILES): O=C(c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1)N1CCCC1
InChIKey: UJMPIKROEUYDEU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.6, ALogP 5.03, HBA 6, HBD 0, PSA 110.06, QED 0.2
Compound (SMILES): O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCCC2
InChIKey: FDCGBFBTTMQKRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatal homogenate using [3H]- spiperone as radioligand
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.67, ALogP 4.43, HBA 6, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34C5C[C@@H](C(C)(C)C)C36C(OC(=O)[C@@H]6OCc3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)OC4(C(=O)O5)[C@@]12O
InChIKey: JMDFCGAPZIZOFO-HBKFHRJQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 627.5, ALogP 2.35, HBA 11, HBD 2, PSA 186.58, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: SBXVXUCQXQAMRZ-XFCANUNOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 739.92, ALogP 3.69, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: LGPMJPUQRGVCNV-XFCANUNOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 9970 nM (pChEMBL 5)
Descriptors: MW 769.95, ALogP 2.78, HBA 10, HBD 6, PSA 214.05, QED 0.03
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)cc1
InChIKey: VTVNNUOEZURCAS-RWSKJCERSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 746.92, ALogP 2.28, HBA 9, HBD 6, PSA 227.83, QED 0.04
Compound (SMILES): O=C(CCC12CC3CC(CC(C3)C1)C2)Nc1ccc2c[nH]nc2c1
InChIKey: UAXRXPLNCCFDCP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.44, ALogP 4.5, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): N/C(=N\Cc1ccco1)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIKey: JGWWDWJMZWLSKE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.49, ALogP 4.02, HBA 4, HBD 3, PSA 117.92, QED 0.39
Compound (SMILES): Cc1nc2ccc(NC(=O)CCC34CC5CC(CC(C5)C3)C4)cc2s1
InChIKey: UGQGRHHDMYKRSY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.52, ALogP 5.54, HBA 3, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: PRXQECLWBLCAGL-GODIBRLLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 596.54, ALogP 0.49, HBA 12, HBD 5, PSA 232.65, QED 0.16
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NQDYXMOKAOJVNU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.57, ALogP 5.89, HBA 4, HBD 2, PSA 87.46, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CO)C(N)=O)C(C)C
InChIKey: VAKAKBSVAGSNTP-UHTVJTLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 798.9, ALogP -2.3, HBA 11, HBD 11, PSA 321.47, QED 0.06
Compound (SMILES): CCCCC(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1
InChIKey: UDNCFCSUOHOBDK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.61, ALogP 6.92, HBA 4, HBD 2, PSA 84.22, QED 0.24
Compound (SMILES): COC1OC(=O)[C@H](O)C12[C@H](C(C)(C)C)CC1OC(=O)C3[C@@]4(O)[C@H](C)C(=O)O[C@H]4[C@H](O)[C@]132
InChIKey: ZTZQMLMJPJHDTE-CTWCRAKSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 440.45, ALogP -0.88, HBA 10, HBD 3, PSA 148.82, QED 0.35
Compound (SMILES): COC1OC(=O)[C@H](O)C12[C@H](C(C)(C)C)[C@@H](O)C1OC(=O)C3[C@]4(O)[C@H](C[C@]132)OC(=O)[C@H]4C
InChIKey: LLVUAPFYWJRBDS-YOTUTOPNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 440.45, ALogP -0.88, HBA 10, HBD 3, PSA 148.82, QED 0.35
Compound (SMILES): O=C1CCC(=O)N1C(CCc1ccncc1)COc1ccc(-c2ccccc2)cc1
InChIKey: KICAPRIDENNFTR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 4.28, HBA 4, HBD 0, PSA 59.5, QED 0.53
Compound (SMILES): O=C1CCCC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: AEUWFKJIAOJSNW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 459.5, ALogP 4.58, HBA 6, HBD 0, PSA 102.64, QED 0.26
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(OS(=O)(=O)C(F)(F)F)c2C1
InChIKey: NTGAQVLGLOZGLW-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 397.43, ALogP 4.03, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): Fc1cccc2c1CC1(CC2)CN=CN1
InChIKey: HLTXXGYZKSNOBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 204.25, ALogP 1.68, HBA 2, HBD 1, PSA 24.39, QED 0.68
Compound (SMILES): O=C(/C=C\NOCc1ccccc1)c1ccc(F)cc1
InChIKey: MBQFHEJYNFWCMO-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 271.29, ALogP 3.24, HBA 3, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CC(=O)ON(/C=C\C(=O)c1ccc(Cl)cc1)Cc1ccccc1
InChIKey: IFVSFNGXVNOLRQ-QXMHVHEDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 329.78, ALogP 4.02, HBA 4, HBD 0, PSA 46.61, QED 0.46
Compound (SMILES): CC(=O)ON(/C=C\C(=O)C(C)(C)C)Cc1ccccc1
InChIKey: MHNWZOCABKXDKJ-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 275.35, ALogP 3.1, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): NC(N)=Nc1cc(C(=O)O)ccc1S(N)(=O)=O
InChIKey: LJWMYHLAWOGKHN-UHFFFAOYSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: In vitro inhibitory activity against H1N9 strain of Influenza Neuraminidase (membrane)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.26, ALogP -1.06, HBA 4, HBD 4, PSA 161.86, QED 0.4
Compound (SMILES): CC(C)(C)[C@]1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)[C@H](O)C231
InChIKey: MOLPUWBMSBJXER-YKFMWRJQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 326.3, ALogP -0.74, HBA 8, HBD 2, PSA 119.36, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VOSZMHUDIZCKMU-OIFRRMEBSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 745.95, ALogP 3.75, HBA 9, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: YIFNBZPGRUKKJO-XFCANUNOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 739.92, ALogP 3.69, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)nc1
InChIKey: UNUSXZHGXZCIRO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 481.56, ALogP 2.56, HBA 7, HBD 4, PSA 138.78, QED 0.2
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CNC(C)=O
InChIKey: ZXFQVANTAXUIKB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(=O)N(CCCc1ccccc1)CC(N)=O)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: DRIORVSVIZDBBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of binding to human ZAP-70 SH2 domain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 882.05, ALogP 6.14, HBA 6, HBD 3, PSA 181.86, QED 0.04
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1cnccn1
InChIKey: KNSWOXORMWQLOT-KQWNVCNZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cncnc1)c1cccc(C(F)(F)F)c1
InChIKey: GSKDOLRDUIVNHN-KQWNVCNZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: QIOPRZCPPYEELJ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 542.26, ALogP 5.17, HBA 5, HBD 1, PSA 75.94, QED 0.43
Compound (SMILES): O=C(/C=C\N(O)Cc1ccc(OCc2ccccc2)cc1)C1CC1
InChIKey: PIKLCMGQBVZWAM-SEYXRHQNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.39, ALogP 3.95, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1
InChIKey: ZMMBMLJGFSVJRG-PEDXVGLYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 588.48, ALogP 1.19, HBA 13, HBD 5, PSA 178.23, QED 0.19
Compound (SMILES): O=S1(=O)N(Cc2cccc(CCO)c2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1cccc(CCO)c1
InChIKey: HOSLSXONLCDFQY-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease expressed in Escherichia coli
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 662.81, ALogP 2.94, HBA 8, HBD 4, PSA 140, QED 0.16
Compound (SMILES): O=S1(=O)N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AWUYZKRFZVNVEM-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Equilibrium constant for the interaction between inhibitor and HIV-1 Protease
Measurement: Kd = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 634.75, ALogP 2.85, HBA 8, HBD 4, PSA 140, QED 0.19
Compound (SMILES): CN(O)/C=C\C(=O)c1ccc2ccccc2c1
InChIKey: YNQDWKMJEHYPAV-HJWRWDBZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 227.26, ALogP 2.86, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CNC(=O)C1CC1
InChIKey: KZPDJVRYOBEHRD-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 295.38, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCCC(=O)NCC1CCc2cccc3ccc(OC)c1c23
InChIKey: YEVYLMNUCBMHKL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: CIRJDGMOUVZVOA-CVDCVOEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 673.77, ALogP 2.84, HBA 9, HBD 4, PSA 188.79, QED 0.2
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: MLKPALQSEKCJKU-SEYXRHQNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.36, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.43
Compound (SMILES): O=C(/C=C\N(O)C1CCCCC1)c1ccc2ccccc2c1
InChIKey: YNYRULAKXJAUSV-SEYXRHQNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 295.38, ALogP 4.56, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccc(C(F)(F)F)c1)c1ncccn1
InChIKey: RBTCWRUHFHXFEA-HZHRSRAPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): NC1(C(=O)O)CCC1
InChIKey: FVTVMQPGKVHSEY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of oocytes at NMDA receptor.
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 115.13, ALogP -0.05, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(Nc3ccccc3)c2=O)cc1
InChIKey: OXNGDCXXOBGZNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.96, ALogP 3.91, HBA 6, HBD 4, PSA 125.89, QED 0.22
Compound (SMILES): COCCNc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: UVVFRFMFEUDMNV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.97, ALogP 1.5, HBA 9, HBD 6, PSA 198.44, QED 0.09
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: XTZJSBPNCFVPJW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.98, ALogP 2.41, HBA 8, HBD 6, PSA 189.21, QED 0.14
Compound (SMILES): CCC(CC)Nc1nc(Cl)c(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: ZIHUXWNEJVPTTP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 540.02, ALogP 3.05, HBA 8, HBD 6, PSA 189.21, QED 0.12
Compound (SMILES): COc1ccc2cccc3c2c1CCC3CCNC(C)=O
InChIKey: KXIWOQHJKDNZCL-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): CCCC(=O)NCC1CCc2cccc3cccc1c23
InChIKey: MSGYKVUEGKWXNK-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 267.37, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: IMDXFNQHUOXZGL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.95, ALogP 2.98, HBA 6, HBD 4, PSA 125.89, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: DTARGNCRAXTWIW-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Affinity against HIV protease
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 680.81, ALogP 5.78, HBA 6, HBD 5, PSA 147.81, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3cc(F)ccc3F)c2=O)cc1
InChIKey: JANYOMNISXVIRD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 536.97, ALogP 4.05, HBA 6, HBD 4, PSA 125.89, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCc3ccc(Cl)cc3)c2=O)cc1
InChIKey: FBPYCFYQPFQXPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.44, ALogP 4.43, HBA 6, HBD 4, PSA 125.89, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of human erythrocytes
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.14, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): COc1cccc2c1CC1(CC2)CN=CN1
InChIKey: ZZZDJNQQTGBTNX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 216.28, ALogP 1.55, HBA 3, HBD 1, PSA 33.62, QED 0.77
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
InChIKey: CAGHBXQSDLNCES-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease measured by fluorometric assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 574.7, ALogP 3.87, HBA 6, HBD 2, PSA 99.54, QED 0.3