lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2cccc(N)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PKAIJWPPZNIGHT-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.49, ALogP 5.37, HBA 4, HBD 2, PSA 81.14, QED 0.41
Compound (SMILES): CCCCc1nc2cc(N)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KFMWZMWVFMSNTN-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.49, ALogP 5.37, HBA 4, HBD 2, PSA 81.14, QED 0.41
Compound (SMILES): CCCCc1nc2ccc(N(C)S(=O)(=O)CCC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WMFUISBCAOLGDW-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 519.67, ALogP 5.97, HBA 5, HBD 1, PSA 92.5, QED 0.26
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)n2c1=O
InChIKey: MTTLSNIMGVENFJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 560.65, ALogP 5.51, HBA 8, HBD 0, PSA 88.97, QED 0.21
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FIISMIHWBCMEDD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: WVWUTGTXBGRXDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 285.39, ALogP 2.81, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: OVTLMIGCVPXGIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.36, ALogP 3.03, HBA 5, HBD 1, PSA 73.63, QED 0.41
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C)cc2n1
InChIKey: NSBFSHVJCVCVDT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.5, ALogP 5.53, HBA 5, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OCC(F)(F)F)ccc2n1
InChIKey: RCLGGIAMMVTFHF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 505.5, ALogP 6.16, HBA 6, HBD 1, PSA 85.81, QED 0.27
Compound (SMILES): CC(C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: MJVPVUAVZUCLJO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1
InChIKey: PUZDYVQNYUCMKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: FNWMULOHZKTYNX-JGBWGFAJSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 678.77, ALogP 3.87, HBA 10, HBD 5, PSA 206.35, QED 0.07
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)SC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: HHYPVZULVJPYRC-JVDZYOIDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 640.66, ALogP 1.99, HBA 12, HBD 5, PSA 223.42, 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)OCCCCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JJAXJXFYWFJTKF-BWBORTOCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 828.9, ALogP 5.45, HBA 13, HBD 5, PSA 241.88, QED 0.05
Compound (SMILES): O=C(O)C[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-XMMPIXPASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C(=O)OC)ccc2n1
InChIKey: VAWKMQAKEHQCPA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.51, ALogP 5.01, HBA 7, HBD 1, PSA 102.88, QED 0.34
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCC4)cc(Cl)nc32)O1
InChIKey: XRFJZZAXLCHONA-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 336.82, ALogP 3.11, HBA 6, HBD 2, PSA 72.2, QED 0.84
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCC4)ccnc32)O1
InChIKey: TXRHPOLPRXMXES-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.35, ALogP 2.07, HBA 6, HBD 2, PSA 72.2, QED 0.9
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCC4)cc(Cl)nc32)O1
InChIKey: LJVLCPAERQVQOL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.8, ALogP 2.72, HBA 6, HBD 2, PSA 72.2, QED 0.85
Compound (SMILES): CN(C)CCc1cccc(Cl)c1
InChIKey: BKRCVTMYFIKQPN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 183.68, ALogP 2.44, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CNCCc1cccc(Cl)c1
InChIKey: ZAIUACXHBBABJZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 169.66, ALogP 2.1, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CCCc1nc2c(C)cc(CN(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: CAQRHLOFHNXARY-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.58, ALogP 5.77, HBA 4, HBD 1, PSA 58.36, QED 0.38
Compound (SMILES): Cc1ccc(CCCNCCCOc2ccccc2)cc1
InChIKey: ALJVVUIFWXGXTR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 283.41, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): c1ccc(CCCNCCCOc2ccccc2)cc1
InChIKey: AHYUXDAZVIOABZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 269.39, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CCN(CC)CC1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ZSNPTGYVRMEOHR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 357.33, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: UOAOMCIHXQMCHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Nc1ccnc2c1ncn2C1CCC(CO)O1
InChIKey: XBERBBHLXKDBNU-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.26, ALogP 0.68, HBA 6, HBD 2, PSA 86.19, QED 0.8
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: OUSYTGMUXWLOBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): c1ccc2c(c1)CC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SIYPDZLKOKKAJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 336.44, ALogP 2.92, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): Nc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: OOZYHAYVTFPQGA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 318.85, ALogP 3.87, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1
InChIKey: SSJMCDCGDWFBTC-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 502.73, ALogP 5.77, HBA 5, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc2n1
InChIKey: FSMIVVJHYQWUQU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 475.47, ALogP 6.24, HBA 5, HBD 1, PSA 76.58, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CC(F)F)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CSMQABFHHCZJMM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.62, ALogP 7.77, HBA 3, HBD 1, PSA 49.41, QED 0.28
Compound (SMILES): O=C(O)CC[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-RUZDIDTESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CC4)ccnc32)O1
InChIKey: JIXUKKCLKIJMEN-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 274.32, ALogP 1.68, HBA 6, HBD 2, PSA 72.2, QED 0.89
Compound (SMILES): CN1CCC=C(c2nccnc2Cl)C1
InChIKey: KRFOYOCNRILWAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 209.68, ALogP 1.85, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CCCCCCSc1nsnc1C1=CCCN(C)C1
InChIKey: XUHMGFKQBWZWPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 297.49, ALogP 3.93, HBA 5, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): CO[C@H]1[C@@H](N(C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: CWFIQHQECWPWQG-PKZFWVFJSA-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 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 556.67, ALogP 6.27, HBA 6, HBD 1, PSA 60.66, QED 0.28
Compound (SMILES): COC(=O)CN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: LAOIBIIMKUINJL-YWXKVOIDSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 538.6, ALogP 4.24, HBA 8, HBD 1, PSA 86.96, QED 0.34
Compound (SMILES): CO[C@H]1[C@@H](N(C)CCC#N)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: LGSHHKIOBFPSEK-HYABQPPKSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.61, ALogP 4.98, HBA 7, HBD 1, PSA 84.45, QED 0.36
Compound (SMILES): NCCc1cccc(Cl)c1
InChIKey: NRHVNPYOTNGECT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 155.63, ALogP 1.84, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCc2c[nH]c3ccccc23)C1
InChIKey: XDNNWNKVOIAXTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.45, ALogP 4.89, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): Clc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: VDPNPEDMQPLESI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.92, ALogP 5.93, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): Oc1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1
InChIKey: KELIDAHPKTUDBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCn3cnnn3)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: FSRUNLWNRVHFTN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor at 0.2 uM
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.68, ALogP 6.19, HBA 7, HBD 1, PSA 93.01, QED 0.26
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCS(=O)(=O)O)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXVMVOZCTIQAAB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 572.71, ALogP 6.4, HBA 5, HBD 2, PSA 103.78, QED 0.25
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CC4)cc(Cl)nc32)O1
InChIKey: NPHSVQBTMSBPPV-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.77, ALogP 2.33, HBA 6, HBD 2, PSA 72.2, QED 0.85
Compound (SMILES): CNc1ccnc2c1ncn2C1CCC(CO)O1
InChIKey: FVPRFUDAOUBLTD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 248.29, ALogP 1.14, HBA 6, HBD 2, PSA 72.2, QED 0.85
Compound (SMILES): CNc1cc(Cl)nc2c1ncn2C1CCC(CO)O1
InChIKey: RBCFCTXWFDJQKD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.73, ALogP 1.8, HBA 6, HBD 2, PSA 72.2, QED 0.84
Compound (SMILES): CCCCCSc1nsnc1C1=CCCN(C)C1
InChIKey: LRTWCQHCJKYNPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(O)ccc1Cl
InChIKey: FEVCYYXGLICISZ-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 319.83, ALogP 3.99, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1)N1CCCC1
InChIKey: OIQHRVDVWJFKNA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.63, ALogP 5.42, HBA 6, HBD 0, PSA 110.06, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: APYUYQWYKXKSOW-JOEKKRFNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1443.77
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc2CCC1
InChIKey: GXSXVVWXSRXEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 390.53, ALogP 4.39, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: JBNWKHCBMBPJMG-CCDWMCETSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 705.89, ALogP 0.51, HBA 10, HBD 5, PSA 232.87, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: CLXZVCAWOBLKBK-KKUQBAQOSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 653.83, ALogP 2.09, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: MVFBAGHUGNQNBW-ZRBLBEILSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 629.77, ALogP 0.28, HBA 9, HBD 7, PSA 216.46, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VGNCBRNRHXEODV-XXVHXNRLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 706.83, ALogP 4.65, HBA 10, HBD 5, PSA 206.35, QED 0.06
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3cc(F)ccc23)CC1
InChIKey: JESULJQFGFJISO-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.68, ALogP 5.37, HBA 5, HBD 0, PSA 31.72, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCO)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: LPRXEIRYCWHTSZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 508.64, ALogP 6.5, HBA 4, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: MHOQPJXZTBKHSO-YVUZAUGMSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 786.89, ALogP -0.98, HBA 10, HBD 9, PSA 275.38, QED 0.08
Compound (SMILES): Cn1cc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc21
InChIKey: XJWCIRDJJRTWNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 344.5, ALogP 5.29, HBA 2, HBD 0, PSA 8.17, QED 0.55
Compound (SMILES): CCCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: BHOLJFLUIHBMPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 287.4, ALogP 3.04, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccc(F)cc2)cc1
InChIKey: ORHJUTONXWXCOS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.38, ALogP 3.57, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIKey: VOLSMORQSJTKPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 364.28, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C(C)C)cc1)N2
InChIKey: URPCLNZVIYJBCJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 287.4, ALogP 3.21, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: KHYFCJWXLVZFLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 271.36, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C/C=C/c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-SNAWJCMRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C#N)ccc2n1
InChIKey: IGGLDYAOSSEPJI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.49, ALogP 5.09, HBA 6, HBD 1, PSA 100.37, QED 0.4
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2ccc(Cl)cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: RHBWAFDCVFMIFK-PZFYLCKJSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 605.09, ALogP 6.56, HBA 6, HBD 1, PSA 77.73, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YCXQOGDEHMJXPM-JOEKKRFNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 0.833 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1441.76
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: FFSMSFSCPVDTCZ-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 1498.81
Compound (SMILES): C#Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: TYFSSZYOVLRLQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 269.34, ALogP 2.06, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): C#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: FUBQOVNYEGOQTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 283.37, ALogP 2.41, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UKFZUDLTOIRWKN-RWSKJCERSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 717.92, ALogP 2.94, HBA 8, HBD 5, PSA 198.73, QED 0.04
Compound (SMILES): COC(=O)CN1Cc2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@]2(C)O[C@H]4C[C@H](N(C)C(=O)c3ccccc3)[C@@H]2OC)C1=O
InChIKey: LXUUINCSEPUOLO-VQQNELKUSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 642.71, ALogP 5.79, HBA 8, HBD 0, PSA 95.24, QED 0.22
Compound (SMILES): CCCCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: UQZMKKLWLSJBQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 289.42, ALogP 3.54, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): Cc1cc(/C=C/c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: UVEACIMNWJCOEQ-NTCAYCPXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.46, ALogP 5.56, HBA 4, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)C)C(C)C)O[C@H](O)[C@H](O)[C@H]1O
InChIKey: UMBQBOLBWOWKLU-DKCZNRBOSA-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 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 974.03, ALogP -2.89, HBA 17, HBD 12, PSA 380.67, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: MNWDQOVUDGTXHK-NJFCZJBRSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 950.01, ALogP -3.12, HBA 16, HBD 12, PSA 348.74, QED 0.05
Compound (SMILES): COC(=O)CCC(=O)N(O)c1cccc(OCc2nc3ccccc3s2)c1
InChIKey: SXCYIMADHJRZCR-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.43, ALogP 3.55, HBA 7, HBD 1, PSA 88.96, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1Cl)N1CCOCC1
InChIKey: VMANJRSMYADBHN-VMPITWQZSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 394.32, ALogP 5.02, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncncc21
InChIKey: RLWGCMZFKSBELN-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 229.02, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LYIZKBWXFCRCOG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 538.69, ALogP 7.27, HBA 4, HBD 2, PSA 87.46, QED 0.23
Compound (SMILES): CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12
InChIKey: LYLASWLQCMKZAT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of N-terminal TEV cleavable 6His-tagged human MAT2A (1 to 395 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 30 mins followed by L-methionine and ATP addition by MS/MS analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.85, ALogP 4.31, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): CCCc1nc2c(C)cc(-c3cn4ccccc4n3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YSQMPUWHJFCBQH-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 500.6, ALogP 7.03, HBA 5, HBD 1, PSA 72.42, QED 0.26
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2nc3ccccc3n2C)c1
InChIKey: IJOZRPJLEOTMPO-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 367.4, ALogP 3.04, HBA 6, HBD 1, PSA 82.45, QED 0.65
Compound (SMILES): Cc1[nH]c2ccccc2c1CCCCN1CC=C(c2ccccc2)CC1
InChIKey: VPAZYSLQUPECFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.5, ALogP 5.59, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)cc(Cl)c1
InChIKey: AVWVMBPMPSMFLW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C1=CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: RNGZXDOUGRHLBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.38, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(Sc2ccccc2/C=C/C(=O)N2CCOCC2)c(Cl)c1)N1CCOCC1
InChIKey: LOKMFEWDWMYUHX-KZZDLZNXSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.03, ALogP 4.24, HBA 5, HBD 0, PSA 59.08, QED 0.56
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccc(C)cc2)cc1
InChIKey: AXXXFCGETBIMKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1C
InChIKey: XDPGWBBLNRCBBD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 314.47, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(Cl)ccc2n1
InChIKey: YRHGNIOGGTUMIF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.9, ALogP 5.62, HBA 5, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): Cc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1
InChIKey: MTLKCRAUDOTIDJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 300.45, ALogP 3.01, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc2nc(C)cc(OCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1
InChIKey: DJHYAKMFKDRSGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.48, ALogP 5.28, HBA 5, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(C#N)cccc2n1
InChIKey: GTKWUYYSYAHRHC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.49, ALogP 5.09, HBA 6, HBD 1, PSA 100.37, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XXRNJURWPRKJED-DTTHLSSUSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 966.01, ALogP -4.15, HBA 17, HBD 13, PSA 368.97, QED 0.05
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCF)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: QQRUMSFUVZESNA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Ability to displace [3H]arginine vasopressin in cloned human V2 receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 510.63, ALogP 7.48, HBA 3, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): C=CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: PUHQCRVIKOYYRI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 299.41, ALogP 3.15, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CN1C(=O)N(C(CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)C1(C)C
InChIKey: OOFPNOMLOCGMBW-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 4.71, HBA 6, HBD 0, PSA 105.88, QED 0.25
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(Cc1ccccc1)C4
InChIKey: ABNYYFBELSVSNV-DPAFENMKSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 660.77, ALogP 7.82, HBA 6, HBD 0, PSA 68.94, QED 0.19
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(Cl)cccc2n1
InChIKey: YXSJOABXRQMQKO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.92, ALogP 5.88, HBA 5, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(C)cccc2n1
InChIKey: ZHOACHHSOFREMM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 5.53, HBA 5, HBD 1, PSA 76.58, QED 0.39
Compound (SMILES): COC(=O)C1CC(=O)N(c2cccc(OCc3ccc4ccccc4n3)c2)C1
InChIKey: VQGIRZMLBWFEEP-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.41, ALogP 3.34, HBA 5, HBD 0, PSA 68.73, QED 0.64
Compound (SMILES): Nc1cccc(Cl)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KMAZICTVLRBFEW-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 318.85, ALogP 3.87, HBA 2, HBD 2, PSA 55.12, QED 0.83
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey: OTUCSVCIIQRSNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 180.17, ALogP -0.57, HBA 4, HBD 2, PSA 83.54, QED 0.62
Compound (SMILES): O=C1CCNC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZZYVXLSQMIKCKV-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.49, ALogP 3.98, HBA 6, HBD 1, PSA 114.67, QED 0.38
Compound (SMILES): c1ccc2c(c1)CC2CCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: YIZLPTFYJKCMKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 346.47, ALogP 4.67, HBA 3, HBD 0, PSA 19.62, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSC(C)(C)C3=O)CC2)c1C
InChIKey: VMHMLZRBBSLFOO-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 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 375.58, ALogP 3.52, HBA 4, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(C3CCc4ccccc4C3)[nH]c2n(CCC)c1=O
InChIKey: BTEWZIBVDSSLRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 366.47, ALogP 2.98, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): COC(=O)CC(=O)Nc1cccc(OCc2nc3ccccc3s2)c1
InChIKey: HZGMNBCMQGKHRM-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.4, ALogP 3.38, HBA 6, HBD 1, PSA 77.52, QED 0.54
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: GDRIWEXJHHARCU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 222.25, ALogP 0.22, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: AEDNDIPRPKKLJV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 611.65, ALogP 5.22, HBA 9, HBD 0, PSA 101.86, QED 0.19
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-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 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5