lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]bremazocine from human delta opioid receptor expressed in CHO cells in presence of high sodium by SPA
Measurement: Ki = 16.31 nM (pChEMBL 7.789999961853027)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to mu opioid receptor in guinea pig forebrain
Measurement: Ki = 0.335 nM (pChEMBL 9.470000267028809)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.373 nM (pChEMBL 9.430000305175781)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): Cc1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(C)cc2)cc1
InChIKey: ZYTHJUZGKNLMPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 570.73, ALogP 5.93, HBA 6, HBD 2, PSA 77.38, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: FDHOXGIXMNBPSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.9, ALogP 5.76, HBA 6, HBD 3, PSA 104.82, QED 0.38
Compound (SMILES): COc1cccc(N2CCc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
InChIKey: ICIXQGGQPKFQRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 374.47, ALogP 1.16, HBA 6, HBD 1, PSA 106.77, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(OC(=O)c2cc3c(cc2C)N(C)CCC3(C)C)cc1
InChIKey: NHPSIGTUSHGWRX-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing human Retinoic acid receptor alpha
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.47, ALogP 4.51, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KHGCQSCIWKUGDL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine brain membranes by [3H]CHA displacement.
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 294.27, ALogP 1.03, HBA 6, HBD 2, PSA 92.39, QED 0.55
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCC1c2ccccc2-c2cc(Cl)ccc21)C(=O)O
InChIKey: NWMCGXXCROFMNW-TVTNMYEMSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.93, ALogP 4.44, HBA 4, HBD 4, PSA 115.06, QED 0.38
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2cccc(N(C)C)c2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CSLQDBKCYLRNLU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.61, ALogP 5.14, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): O=C(O)CCCCO/N=C(/C1CCCCC1)C(Cc1cccc(F)c1)n1ccnc1
InChIKey: PAMPZFDGHIGNHW-RWEWTDSWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): Cc1cc2cc(Cl)ccc2n1CCCCC[C@@H](O)C[C@](O)(CC(=O)O)C(=O)O
InChIKey: BRCRZJZGUKEUKF-UZLBHIALSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.88, ALogP 3.2, HBA 5, HBD 4, PSA 119.99, QED 0.42
Compound (SMILES): CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: WLZMILLXHAVQCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 485.61, ALogP 1.45, HBA 6, HBD 3, PSA 120.76, QED 0.42
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: NQHSMRHMUBKGPZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding Affinity to cocaine site of dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.16, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): O=C1NCc2cc(NCc3ccccc3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: XGITUPSJWBUNCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.29, ALogP 5.97, HBA 2, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): O=C1NCc2cc(NS(=O)(=O)c3ccccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: YKJQSWZBPMGFKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 482.78, ALogP 5.81, HBA 3, HBD 2, PSA 78.51, QED 0.49
Compound (SMILES): Nc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: WXPDCELKHNMODS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.79, ALogP 4, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIKey: BJCWVHPCCLIDDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 366.77, ALogP 4.33, HBA 6, HBD 2, PSA 109.63, QED 0.41
Compound (SMILES): Oc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DTGDQRLXHBUCRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.77, ALogP 4.12, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): O=C(CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1)n1ccnc1)NO
InChIKey: RJSRCHMQORNRKZ-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 412.53, ALogP 4.3, HBA 6, HBD 2, PSA 88.74, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)Oc1ccccc1)C(=O)O
InChIKey: WTHGJISEXACGFF-CJNGLKHVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Antihypertensive activity against human renin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.35, ALogP 1.96, HBA 4, HBD 4, PSA 124.96, QED 0.48
Compound (SMILES): COc1ccc(C#CC(C)(C)O)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)nc1
InChIKey: HFJGIQBCTVOLOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 422.43, ALogP 4.47, HBA 5, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CC(C)(N)C#Cc1ccc(Cl)c(C(=O)c2ccc(Nc3ccc(F)cc3F)nc2)c1
InChIKey: HYEXMDDMDSQCNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 425.87, ALogP 5.08, HBA 4, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC(N)=O)N1CC(=O)N2CCC[C@H]2C1=O
InChIKey: DNVVWPSQSKLWQF-QWRGUYRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in absence of Gpp(NH)p calculated for the high affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 324.38, ALogP -1.16, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O
InChIKey: KJIAELTUVJBPAN-MWTRTKDXSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.92, ALogP 4.05, HBA 5, HBD 4, PSA 119.99, QED 0.33
Compound (SMILES): O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c2c(c3cc(Cl)ccc31)CCCC2)C(=O)O
InChIKey: WITFDSOZXWEUOT-MWTRTKDXSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 451.95, ALogP 3.78, HBA 5, HBD 4, PSA 119.99, QED 0.39
Compound (SMILES): CCCCc1nn(-c2ccccn2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OUKDNXWAPUNLTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.6, ALogP 5.22, HBA 8, HBD 1, PSA 111.47, QED 0.26
Compound (SMILES): CCCCc1nn(-c2ccc(OC)cc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VJVIWVXXDQBLLA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.64, ALogP 5.84, HBA 8, HBD 1, PSA 107.81, QED 0.21
Compound (SMILES): OC(C(COCc1c(F)cccc1F)OCc1ccc(F)cc1)C(O)C(COCc1c(F)cccc1F)OCc1ccc(F)cc1
InChIKey: VDAYRGDVEXZNQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 650.61, ALogP 6.15, HBA 6, HBD 2, PSA 77.38, QED 0.13
Compound (SMILES): Cc1ccccc1COC(COCc1ccccc1F)C(O)C(O)C(COCc1ccccc1F)OCc1ccccc1C
InChIKey: GRBZOMGFLUVFQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 606.71, ALogP 6.21, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): OCc1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(CO)cc2)OCc2ccccc2)cc1
InChIKey: XVHHRLFERBKTML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 602.72, ALogP 4.3, HBA 8, HBD 4, PSA 117.84, QED 0.13
Compound (SMILES): O=C(O)c1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C(=O)O)cc2)OCc2ccccc2)cc1
InChIKey: NBGTVKUIAHMTEZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 630.69, ALogP 4.71, HBA 8, HBD 4, PSA 151.98, QED 0.11
Compound (SMILES): COC(=O)c1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C(=O)OC)cc2)OCc2ccccc2)cc1
InChIKey: KCVGKHMVTMBGSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 658.74, ALogP 4.89, HBA 10, HBD 2, PSA 129.98, QED 0.13
Compound (SMILES): CCOC(=O)CCCOc1ccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)cc1
InChIKey: PIVSSETYMCBHRN-ONBVONMSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 664.8, ALogP 6.83, HBA 6, HBD 2, PSA 117.28, QED 0.13
Compound (SMILES): CN(C)c1ccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)cc1
InChIKey: QVNZEPNZNGNPAV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 543.64, ALogP 5.67, HBA 4, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: TXPWHDIOFZKAAP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.64, ALogP 5.67, HBA 4, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): O=C1[C@H](Cc2ccc(OCc3ccccc3)cc2)N(CCCCc2ccccc2)C(=O)N1CCN1CCCC1
InChIKey: NULUCCRMAJXPSS-HKBQPEDESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Compound was tested for inhibition of specific [125I]Tyr11-SRIF binding to human recombinant SST5 (somatostatin) receptor expressed in CHO-K1 cells
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 525.69, ALogP 5.56, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): O=C1NCc2cc(NS(=O)(=O)c3ccccc3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: YVKDDHURIIEUNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.33, ALogP 5.16, HBA 3, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: KXDWILMTNQPDCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 98.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.59, ALogP 3.21, HBA 8, HBD 0, PSA 68.42, QED 0.42
Compound (SMILES): O=C1NCc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: VMVNCOITNGXAAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.22, ALogP 6.46, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CC(=O)C1C(O)C=COC1C
InChIKey: AUCAJUVKIIVQTO-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition constant against Alpha-Fucosidase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 156.18, ALogP 0.48, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)O)C(Cc2ccccc2)n2ccnc2)cc1
InChIKey: HUEHGTXCHOBDGH-SHHOIMCASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.56, ALogP 3.75, HBA 7, HBD 1, PSA 110.85, QED 0.25
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: UVVBLIXCOWILDE-CDAOSPPRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 606.72, ALogP 6.28, HBA 5, HBD 2, PSA 108.05, QED 0.24
Compound (SMILES): CSc1ccc(/C(=N\OCCCCC(=O)O)C(Cc2ccccc2)n2ccnc2)cc1
InChIKey: WENVBWJMYILCLS-SHHOIMCASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 5.06, HBA 6, HBD 1, PSA 76.71, QED 0.19
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccc(Br)cc1)C(Cc1ccccc1)n1ccnc1
InChIKey: ROCZUWRISOHFGY-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.37, ALogP 5.11, HBA 5, HBD 1, PSA 76.71, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(N)(=O)=O)cccc12
InChIKey: TYNBFJJKZPTRKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Kd = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 250.32, ALogP 1.55, HBA 3, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CC(C)S(=O)(=O)C(C)C)c2ccccc2)CC1
InChIKey: WNEBUYXXZNYOIF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 585.77, ALogP 5.96, HBA 7, HBD 0, PSA 110.06, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(=O)CCS2
InChIKey: AIVXUNRQBRKFJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 249.34, ALogP 1.07, HBA 5, HBD 1, PSA 77.23, QED 0.81
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CC(C)S(=O)(=O)CC)c2ccccc2)CC1
InChIKey: JHWKNYKSZPWENW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Concentration required to inhibit [125I]-MIP-1 alpha binding to C-C chemokine receptor type 5
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 571.74, ALogP 5.57, HBA 7, HBD 0, PSA 110.06, QED 0.17
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccc(F)cc1)n1ccnc1
InChIKey: JMHKAHMSSOZNET-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: BQKVUUOEFFCBIC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 516.67, ALogP 6.05, HBA 4, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: MPSLKVRMDJEJGK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 513.64, ALogP 5.39, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21
InChIKey: JHSHXKJSPVHPCJ-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 463.51, ALogP 3.42, HBA 6, HBD 2, PSA 101.78, QED 0.42
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: GDPQCZJZKFQSEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 403.49, ALogP 2.27, HBA 5, HBD 2, PSA 98.38, QED 0.66
Compound (SMILES): OCc1ccc(COC(COCc2ccccc2)C(O)C(O)C(COCc2ccccc2)OCc2ccc(CO)cc2)cc1
InChIKey: AZFUNZZLGWDGDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 602.72, ALogP 4.3, HBA 8, HBD 4, PSA 117.84, QED 0.13
Compound (SMILES): O=c1ccc(-n2cnc3ccccc32)nn1CCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: IABRLDFASHDXTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 477.01, ALogP 4.23, HBA 7, HBD 0, PSA 59.19, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: WYTZRUHINMRSQZ-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.56, ALogP 6.87, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RXEYBUJREBXOGM-BNQLQADTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 579.66, ALogP 6.01, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: PMKCKRQRYYWJER-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.63, ALogP 5.8, HBA 4, HBD 2, PSA 81.75, QED 0.3
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(Cl)cc1)n1ccnc1
InChIKey: MVLFFWAWLSEFGL-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.92, ALogP 5, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIKey: LDNGDGFQRINJBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.51, ALogP 2.41, HBA 8, HBD 0, PSA 68.42, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: XWGALKWUNRLJBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.63, ALogP 4.58, HBA 7, HBD 0, PSA 55.53, QED 0.31
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1F)n1ccnc1
InChIKey: NXBYFLZPDGYXOV-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1cccc(F)c1)n1ccnc1
InChIKey: PAMPZFDGHIGNHW-WNAAXNPUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCc2ccccc2)c2ccccc2N(c2ccccc2)C1=O
InChIKey: BPQLPWWCJLTEFV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 490.56, ALogP 5.13, HBA 3, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: DWSOZYFSYVOVOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor beta was determined
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: PQXOBNRJDNMYDD-STLTWMRASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to Cannabinoid receptor 1 from rat forebrain synaptosomal membranes was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 418.62, ALogP 5.67, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): c1ccc(Nc2nc[nH]c3nnc(Nc4ccccc4)c2-3)cc1
InChIKey: IZWVMBDZDRQDDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 302.34, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: TVRFABREAYQAQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.38, ALogP 2.71, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: SWFNNRQTSSTAGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding Affinity to cocaine site of Dopamine transporter in caudate nuclei which was homogenized and incubated with [3H]mazindol. 
Measurement: Ki = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 323.44, ALogP 3.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): OC(C(COCc1ccccc1)OCc1ccc(F)cc1F)C(O)C(COCc1ccccc1)OCc1ccc(F)cc1F
InChIKey: UUMATUAQXMZPPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 614.63, ALogP 5.87, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): OC(C(COCc1ccccc1)OCc1c(F)cccc1F)C(O)C(COCc1ccccc1)OCc1c(F)cccc1F
InChIKey: UXAVDIADWKFOOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 614.63, ALogP 5.87, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): OC(C(COCc1ccccc1)OCc1ccccc1F)C(O)C(COCc1ccccc1)OCc1ccccc1F
InChIKey: XCJSTZUHIXQIEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 578.65, ALogP 5.59, HBA 6, HBD 2, PSA 77.38, QED 0.17
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: IHKXNASEHPDDLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 423.47, ALogP 2.3, HBA 6, HBD 2, PSA 117.73, QED 0.44
Compound (SMILES): CCCCC[P+](CCCCC)(CCCCC)Cc1ccc2cc(C[P+](CCCCC)(CCCCC)CCCCC)ccc2c1.[Cl-].[Cl-]
InChIKey: XMUFVFZETAHDEI-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 643.02, ALogP 15.02, HBA 0, HBD 0, PSA 0, QED 0.06
Compound (SMILES): CCCCC[P+](CCCCC)(CCCCC)Cc1ccc(C(=O)c2ccc(C[P+](CCCCC)(CCCCC)CCCCC)cc2)cc1.[Cl-].[Cl-]
InChIKey: BYWNLMALOJBBSF-UHFFFAOYSA-L
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 697.07, ALogP 15.09, HBA 1, HBD 0, PSA 17.07, QED 0.05
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CC3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: QJNXMJIRUCNPTJ-AOLJIALFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 577.73, ALogP 6.03, HBA 4, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): O=C(O)/C=C/CCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: VGFLQGYJLNELDT-NPXDQVHRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.45, ALogP 4.12, HBA 5, HBD 1, PSA 76.71, QED 0.24
Compound (SMILES): COc1ccc(CCCCN2C(=O)N(CCN3CCCC3)C(=O)[C@@H]2Cc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: UPULWNSZJPTRND-YTTGMZPUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Compound was tested for inhibition of specific [125I]Tyr11-SRIF binding to human recombinant SST5 (somatostatin) receptor expressed in CHO-K1 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.72, ALogP 5.57, HBA 5, HBD 0, PSA 62.32, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)c2ccccc2N(c2ccccc2)C1=O
InChIKey: OSPBDIKHWUJZRP-WNECANPSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 534.66, ALogP 5.96, HBA 3, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): OC(C(COCc1ccc(Br)cc1)OCc1ccccc1)C(O)C(COCc1ccc(Br)cc1)OCc1ccccc1
InChIKey: KFMWTEWGLQXXJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 700.46, ALogP 6.84, HBA 6, HBD 2, PSA 77.38, QED 0.13
Compound (SMILES): OC(C(COCc1ccc(F)cc1F)OCc1ccccc1)C(O)C(COCc1ccc(F)cc1F)OCc1ccccc1
InChIKey: LTJNPFOXAARDJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 614.63, ALogP 5.87, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): OC(C(COCc1c(F)cccc1F)OCc1ccccc1)C(O)C(COCc1c(F)cccc1F)OCc1ccccc1
InChIKey: DVEQPSCMYNJPPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 614.63, ALogP 5.87, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): OC(C(COCc1ccccc1F)OCc1ccccc1)C(O)C(COCc1ccccc1F)OCc1ccccc1
InChIKey: AIHFOFYSLOCLJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 578.65, ALogP 5.59, HBA 6, HBD 2, PSA 77.38, QED 0.17
Compound (SMILES): OC(C(COCc1cccc(F)c1)OCc1ccccc1)C(O)C(COCc1cccc(F)c1)OCc1ccccc1
InChIKey: CYVVVZDRTDJNNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 578.65, ALogP 5.59, HBA 6, HBD 2, PSA 77.38, QED 0.17
Compound (SMILES): CCCCc1nn(-c2c(Cl)cccc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZBPMXOPYCCNSKO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: NANUCLLOMVGATP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.61, ALogP 4.19, HBA 7, HBD 0, PSA 55.53, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: AENMCUGUMJQVHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor by displacing [3H]8-OH-DPAT radioligand in rat cortex membrane
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.58, ALogP 3.8, HBA 7, HBD 0, PSA 55.53, QED 0.38
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: BTDYXGVLMLMAGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.53, ALogP 3.09, HBA 6, HBD 2, PSA 117.73, QED 0.29
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12
InChIKey: KFNKMGLTVNEZJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 423.47, ALogP 2.3, HBA 6, HBD 2, PSA 117.73, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NC(CN2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)C(C)C)cc1
InChIKey: GNVXCJBQOWUGAI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity was determined towards C-C chemokine receptor type 3 using [125I]-labeled eotaxin as radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 447.45, ALogP 6.01, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1
InChIKey: ZPIGMVKWDIWIQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in U-937 cells from human histiocytic lymphoma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.22, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): Cc1nc2cc(C(=O)c3ccc(Nc4ccc(F)cc4F)nc3)c(Cl)cc2[nH]1
InChIKey: UUFYJOXHZFFFTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.8, ALogP 5.17, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: UIISTVNNLVPUQN-SIKLNZKXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 555.69, ALogP 1.03, HBA 7, HBD 5, PSA 184.36, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)o1
InChIKey: KZJPKALPNRFFRB-NZQKXSOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition constant (Ki) against human thrombin
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 538.63, ALogP 1.16, HBA 6, HBD 5, PSA 184.61, QED 0.19
Compound (SMILES): COc1ccc(CCC2(O)CCN(C)CC2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1
InChIKey: VSZPVDAIEVGIFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine His-Mitogen-activated protein kinase p38 alpha phosphorylation.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 480.56, ALogP 5.34, HBA 5, HBD 2, PSA 61.8, QED 0.43
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: RGPLSFRRJSKYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 479.58, ALogP 3.87, HBA 6, HBD 2, PSA 117.73, QED 0.24
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12
InChIKey: XBGNJVHCNNIMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to recombinant human 5-hydroxytryptamine 1D receptor alpha
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 407.52, ALogP 1.86, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): O=C(O)CCCCO/N=C(/Cn1ccnc1)c1ccccc1
InChIKey: MUDPLRYELCSFII-SDXDJHTJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): CCCCCCc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: IWRRIZAWPMWTEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of dihydrofolate reductase in Candida albicans (in vitro).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.51, ALogP 5.07, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): O=C(NCc1cn(C(=O)OCc2ccccc2)c2ccccc12)N1C2CCC(C2)C1Cc1ccccc1
InChIKey: HBORZUGNIHEQPK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for binding affinity of compound against [125I][MePhe]-NKB binding to Tachykinin receptor 3 in stably expressed CHO cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 493.61, ALogP 6.13, HBA 4, HBD 1, PSA 63.57, QED 0.35
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: DXBZKZASSVRYNZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 531.63, ALogP 5.53, HBA 4, HBD 2, PSA 84.99, QED 0.41
Compound (SMILES): Cc1ccc(COCC(OCc2ccccc2)C(O)C(O)C(COCc2ccc(C)cc2)OCc2ccccc2)cc1
InChIKey: AQHSSLLWRJGUHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.73, ALogP 5.93, HBA 6, HBD 2, PSA 77.38, QED 0.16
Compound (SMILES): OC(C(COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1)C(O)C(COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIKey: GFIZYGKNCFVXIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 678.67, ALogP 7.35, HBA 6, HBD 2, PSA 77.38, QED 0.11
Compound (SMILES): OC(C(COCc1ccc(Cl)cc1)OCc1ccccc1)C(O)C(COCc1ccc(Cl)cc1)OCc1ccccc1
InChIKey: WUARFDSXCSFCNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 611.56, ALogP 6.62, HBA 6, HBD 2, PSA 77.38, QED 0.14
Compound (SMILES): OC(C(COCc1ccccc1F)OCc1ccc(F)cc1)C(O)C(COCc1ccccc1F)OCc1ccc(F)cc1
InChIKey: SHFKCFDAOCGIGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 614.63, ALogP 5.87, HBA 6, HBD 2, PSA 77.38, QED 0.15
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(OC(F)(F)F)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SJIPGRSQMXNQHV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 554.57, ALogP 6.22, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-FWOIXCLGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: IVRVJJFNRGZRHF-BTUMKIIJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 577.73, ALogP 6.17, HBA 4, HBD 2, PSA 84.99, QED 0.34
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: GUMMIGCURXZIEJ-LEFJSOTASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type A receptor of rat pancreatic membranes
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.67, ALogP 5.8, HBA 4, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): C[Si](C)(C)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SVTIPKXKXLLASX-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal sucrase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 249.38
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: RMNBIHARLDRAIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 337.4, ALogP 0.13, HBA 7, HBD 1, PSA 119.66, QED 0.85
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccn1)n1ccnc1
InChIKey: RGKFRDSUSCQIBX-YYDJUVGSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clotting at 37 degrees Centigrade
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.51, ALogP 4.27, HBA 6, HBD 1, PSA 89.6, QED 0.35
Compound (SMILES): CCCCc1nc(-c2ccccc2Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QPMQVADGYRHDLZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 513, ALogP 6.14, HBA 6, HBD 2, PSA 109.58, QED 0.25