lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
InChIKey: TZCVJUYDRPNHAY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.43, ALogP 3.89, HBA 4, HBD 1, PSA 60.7, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2)nc(C2CC2)c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: FJNPBTOEZSEELE-GJICFQLNSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 493.47, ALogP 5.16, HBA 4, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-HUVMNXEYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CC(CO)CO)C(C)(C)c2ccccc2)CCCC1
InChIKey: VOQZQCYEDQCVHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 672.91, ALogP 5.67, HBA 6, HBD 4, PSA 121.54, QED 0.15
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCO)C(C)(C)c2ccccc2)CCCC1
InChIKey: MBNPLZRTGOAFGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 628.85, ALogP 6.06, HBA 5, HBD 3, PSA 101.31, QED 0.19
Compound (SMILES): Cc1ccc(CC(O)CCc2ccccc2C(=O)N(CCO)C(C)(C)C)c(C(=O)N(CCO)C(C)(C)c2ccccc2)c1
InChIKey: JADNFEPHYDBRDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 588.79, ALogP 5.13, HBA 5, HBD 3, PSA 101.31, QED 0.26
Compound (SMILES): COc1ccc(COc2ccc(-c3cc(/C=C4\CN5CCC4C5)on3)cc2OCc2ccc(OC)cc2)cc1
InChIKey: IBWKUSSSMFKEDB-CVKSISIWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 524.62, ALogP 6.24, HBA 7, HBD 0, PSA 66.19, QED 0.24
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3Cl)cc(C3CCN(C4CCC4)CC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: BQFXJXUZORXVKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 558.91, ALogP 8.55, HBA 2, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: LMAJEKVRQYZKMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.69, ALogP 7.6, HBA 6, HBD 1, PSA 73.86, QED 0.26
Compound (SMILES): COc1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: RIMLYRVNLFQJAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 451.71, ALogP 6.82, HBA 2, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CCCCCCOc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: XVCZDGNAIBKNGV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 393.53, ALogP 5.66, HBA 3, HBD 1, PSA 51.47, QED 0.43
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(O)c1-3
InChIKey: WZJSIHGOLMMBAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)cc(F)c1F
InChIKey: QGSOGWMSZGIIKI-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.41, QED 0.61
Compound (SMILES): NC1CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: FNWHVNIVEHHXBC-AFJKRBKMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 737.97, ALogP 2.25, HBA 9, HBD 6, PSA 203.63, QED 0.11
Compound (SMILES): NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: BIQGFPZYIFLDHW-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 703.89, ALogP 2.81, HBA 9, HBD 6, PSA 195.79, QED 0.13
Compound (SMILES): C=CC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: VLKHHAZFICVNMG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.4, ALogP 3.88, HBA 3, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1
InChIKey: LTHCKUVKEGEEGL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 468.96, ALogP 4.54, HBA 5, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2Sc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: CTODIDSYHUNZEK-QVKFZJNVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: Displacement of [3H]diltiazem from L-type calcium channel of guinea pig striated muscle
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.54, ALogP 4.08, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): CC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: DQPPQABLZMJYBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 571.14, ALogP 8.16, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIKey: HFEXLDAKJKRVGR-CUUNVARJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in intact cells.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.38, ALogP -0.18, HBA 9, HBD 4, PSA 169.18, QED 0.27
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its ability to inhibit Dopamine receptor D1 in rat striatum using [3H]SCH-23390
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): O=C1Cc2c(ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc23)N1
InChIKey: OICRNZHKHYSUOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(O)C(c1ccc2c(c1)OCO2)N1N=C(c2ccccc2)CCC1=O
InChIKey: OVFLISSUDZIRHC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 2.57, HBA 5, HBD 1, PSA 88.43, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O
InChIKey: HETGWKIEULGQGV-WLHGVMLRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 377.49, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: SXZFFUZSAWXDPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 495.28, ALogP 6.83, HBA 3, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: JPMVCHCFHWRPMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.28, ALogP 6.83, HBA 3, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): C=CC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: FVBIXCGTVBRGCA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 321.38, ALogP 3.95, HBA 3, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[C@@H]1CO1
InChIKey: OHNZSROUOCNVBP-SNRMKQJTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Compound was evaluated for inhibition of Protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.44, ALogP 2, HBA 5, HBD 2, PSA 97.03, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: JCYNOIDOVLUSPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.73, ALogP 3.33, HBA 3, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): C=CCC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: WBRCKMGTHHHOCG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 335.4, ALogP 4.34, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): COc1ccc(COc2ccc(-c3cc(/C=C4/CN5CCC4C5)on3)cc2OCc2ccc(OC)cc2)cc1
InChIKey: IBWKUSSSMFKEDB-YSMPRRRNSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 524.62, ALogP 6.24, HBA 7, HBD 0, PSA 66.19, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: MBWSVKKIILMGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.33, ALogP 1.69, HBA 4, HBD 2, PSA 106.33, QED 0.62
Compound (SMILES): COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H](O)[C@H]1O
InChIKey: IMQSJGHLJLGFAM-SROHRSRFSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound was evaluated for inhibitory activity against Isoleucyl-tRNA synthetase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 562.08, ALogP 2.5, HBA 9, HBD 3, PSA 148.46, QED 0.17
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: XFDVNAHBJNVLAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): NC(=O)CC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: HOBHDOQQANJKTI-MOPGFXCFSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.5, ALogP 0.81, HBA 5, HBD 5, PSA 150.62, QED 0.24
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)n(CP(=O)(O)O)c2cc1C
InChIKey: YDZCBCLZROADAZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity for glycine site-NMDA receptor was determined by the ability to displace [3H]glycine in rat cortical membranes
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.21, ALogP 0.44, HBA 4, HBD 3, PSA 112.39, QED 0.55
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(Cc3ccnc(O)c3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: JEROPZADNPCENF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 544.48, ALogP 5.37, HBA 6, HBD 2, PSA 83.92, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cn1
InChIKey: FCFJQOMCLQWCHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 481, ALogP 4.41, HBA 6, HBD 1, PSA 76.58, QED 0.49
Compound (SMILES): OC1(c2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: TWXXVWZCUMLSMF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 295.39, ALogP 2.13, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): CS(=O)(=O)NCCN1CCC(CNC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: GXMGQJFMFLSJJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 379.49, ALogP 0.55, HBA 5, HBD 3, PSA 107.19, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1-c1c(CCO)c(O)nc2ccc(C(F)(F)F)cc12
InChIKey: HDBWMDUCFAXJCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against Cytochrome P450 2C9
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.78, ALogP 4.82, HBA 4, HBD 2, PSA 62.58, QED 0.66
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D1 in rat striatum using [3H]SCH-23390
Measurement: Ki = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)C[C@@H](O)C(=O)N1c2ccccc2C[C@H]1C(=O)O)c1ccccc1
InChIKey: ILMQYJXADGCFKI-UMXIMWEHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory concentration against angiotensin converting enzyme (ACE)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 486.52, ALogP 2.39, HBA 5, HBD 3, PSA 124.01, QED 0.43
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: QQTWMSYHJOKNLM-FOIQADDNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: Displacement of [3H]diltiazem from L-type calcium channel of guinea pig striated muscle
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 370.52, ALogP 4.07, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: OBDCVYACZSZHHK-XGFVCYCPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 732.92, ALogP 3.49, HBA 9, HBD 6, PSA 195.63, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: ANIGPMUHHIUEKJ-DIIQFSBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 688.87, ALogP 2.75, HBA 8, HBD 5, PSA 169.77, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H]2CC[C@@H](N)CC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1
InChIKey: UWRJTWQMYYXAMK-QPUIUCOSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 731.94, ALogP 2.9, HBA 9, HBD 7, PSA 204.58, QED 0.1
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: BEJMWNCMHLRCBU-KHXYGZCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 751.97, ALogP 3.99, HBA 8, HBD 6, PSA 186.56, QED 0.09
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: LGVOTNOMAMGKRU-XHRNTERESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of renin in human plasma
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 701.91, ALogP 2.84, HBA 8, HBD 6, PSA 186.56, QED 0.12
Compound (SMILES): COC(=O)CCCCCCCCOC(=O)/C=C/C[C@@H]1OC[C@H](NS(=O)(=O)CCCCl)[C@@H](O)[C@H]1O
InChIKey: POZOCGQLXNFZMU-DSBNAMCRSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound was evaluated for inhibitory activity against Isoleucyl-tRNA synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 528.06, ALogP 1.42, HBA 9, HBD 3, PSA 148.46, QED 0.11
Compound (SMILES): CCCCCOc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: RLDBHVMPSCYVLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 379.5, ALogP 5.27, HBA 3, HBD 1, PSA 51.47, QED 0.49
Compound (SMILES): COc1ccc(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)cc1OC
InChIKey: NLGVXHHYPGBQPR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 593.66, ALogP 4.13, HBA 9, HBD 1, PSA 132.83, QED 0.39
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: DFOLWHGZUDJOTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 528.48, ALogP 5.66, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: SNVIUSFXXHRDCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.33, ALogP 0.68, HBA 7, HBD 2, PSA 132.11, QED 0.43
Compound (SMILES): C(#Cc1c[nH]cn1)CCN1CCC(c2ccccc2)CC1
InChIKey: ZALGNZKPJDVGDG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 279.39, ALogP 3.03, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: RLCZAACDUIBIAM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 2.22, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): CC(C)NC1=N/C(=N\CCc2ccc(Cl)cc2)c2ccccc21
InChIKey: GNARPECAOHHEJG-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.84, ALogP 4.09, HBA 2, HBD 1, PSA 36.75, QED 0.9
Compound (SMILES): O=C([O-])C[C@@H](O)CP(=O)([O-])C#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C1CC1.[Na+].[Na+]
InChIKey: KOXIZGNFAHBHBW-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 90.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 479.44, ALogP 4.85, HBA 4, HBD 3, PSA 107.72, QED 0.33
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2.[Na+].[Na+]
InChIKey: HGYMWXDEMKFSSB-CFVHDWIXSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 523.54, ALogP 6.24, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)C[C@@H](O)C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: VAVYJSRDDSMKKO-IRFCIJBXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory concentration against angiotensin converting enzyme (ACE)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.48, ALogP 1.42, HBA 5, HBD 3, PSA 124.01, QED 0.54
Compound (SMILES): O=C1Nc2c(cc(F)c(F)c2F)C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: QJSSEYHUTFNBAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 335.2, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): O=C1Nc2cc(F)c(F)c(F)c2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: GGIUCMQQSUHIKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.2, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.35, ALogP 5.76, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1CO[C@@H](C/C=C/C(=O)OCCCCCCCCC(=O)OC)[C@H](O)[C@@H]1O
InChIKey: XIUTYZMBGBHBME-FPIKEZRGSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Compound was evaluated for inhibitory activity against Isoleucyl-tRNA synthetase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.65, ALogP 1.59, HBA 9, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)oc2ccc(O)cc12
InChIKey: HWDOTPSVGKVJJO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 309.36, ALogP 3.41, HBA 3, HBD 2, PSA 62.47, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1
InChIKey: NTGDQLIFBAUKTF-CXUHLZMHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 291.35, ALogP 3.32, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1
InChIKey: IHWQZDBTWMPDIP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 480.01, ALogP 5.01, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): CC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNJTWNHVYYHHQE-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 524.62, ALogP 1.87, HBA 6, HBD 4, PSA 142.7, QED 0.28
Compound (SMILES): CC(C)c1nc2c(c(-c3ccc(F)cc3)c1COP(=O)([O-])C[C@H](O)CC(=O)[O-])CCCc1ccccc1-2.[Na+].[Na+]
InChIKey: JOAPARYHOJVZCV-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 527.53, ALogP 5.7, HBA 5, HBD 3, PSA 116.95, QED 0.31
Compound (SMILES): Fc1ccc(CC/N=C2\N=C(NCCc3ccc(F)cc3)c3ccccc32)cc1
InChIKey: YGHKMLLTCNZHJQ-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 11410 nM (pChEMBL 4.940000057220459)
Descriptors: MW 389.45, ALogP 4.55, HBA 2, HBD 1, PSA 36.75, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1c2ccccc2CCc2ccccc21)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YCMKLWNLPQHUNK-AUFHHPMTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1102.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MGBWTRZYKAIUGT-UEAASAEHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1076.31
Compound (SMILES): Cc1ccc(CC/N=C2\N=C(NCCc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: XAJFCLGCBGNOOD-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 381.52, ALogP 4.89, HBA 2, HBD 1, PSA 36.75, QED 0.65
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
InChIKey: VBBQAIUYGLLDDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 379.46, ALogP 4.28, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)n1
InChIKey: WMORRLWZVNBHJV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.44, ALogP 1.37, HBA 8, HBD 1, PSA 116.59, QED 0.65
Compound (SMILES): COC(=O)c1cc(-c2ccc(C)cc2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: VMPMVBDEXYGIJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.31, ALogP 6.12, HBA 3, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=C1Nc2c(F)cc(F)c(F)c2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: QLOYWUPRWAGMQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.2, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): COc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: JZAAQYRBEZYMNY-OXQOHEQNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: Displacement of [3H]diltiazem from L-type calcium channel of guinea pig striated muscle
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.48, ALogP 3.57, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cells containing alpha-3 subtype
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: ZRUDDAIDEDUTCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 357.33, ALogP 5.09, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): Clc1ccc(CC/N=C2\N=C(NCCc3ccc(Cl)cc3)c3ccccc32)cc1
InChIKey: GRQFDMBWWXAYPS-UHFFFAOYSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Inhibition of complement component 3a (C3a) binding to C3a receptor in human neutrophil based assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 422.36, ALogP 5.58, HBA 2, HBD 1, PSA 36.75, QED 0.55
Compound (SMILES): O=C1CCc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: UQBAAIYCOXDDQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibition of Acetylcholinesterase from human erythrocytes
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 389.5, ALogP 4.56, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): COC(=O)c1cc(-c2cccc(C)c2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: JBQYDXOAVMMKAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.31, ALogP 6.12, HBA 3, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): O=C1Nc2cc3ccccc3cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: YLBUZRTZIIBPCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.29, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C1Nc2ccc(F)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: BDTAIFJUAFYYLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.22, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C1Nc2c(F)ccc(F)c2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: YPLOYRHVNZYCII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.21, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: MTBMZSCUASYCQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 295.26, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1cccc2ccccc12)NO
InChIKey: VHFBUMZRKMYUJY-SVBPBHIXSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.58, ALogP 3.86, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=C1NCc2c(-c3ccccc3Cl)cc(OC3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: SBINKQYAJIYBPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.83, ALogP 6.81, HBA 3, HBD 2, PSA 53.6, QED 0.41
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: YAWZIQKDHQIHOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 489.35, ALogP 5.71, HBA 3, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)c(-c3ccccc3)nc3cc(OC)c(OC)c(OC)c23)cc1OC
InChIKey: UCOLJHCXTGDSGM-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro for inhibition of [14C]taurocholate uptake in baby hamster kidney cells transfected with the cDNA of human Bile acid transporter (H14 cells)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 445.52, ALogP 5.92, HBA 6, HBD 0, PSA 59.04, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2c(F)cccc2F)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: HXXMMAPKVWPAJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.27, ALogP 6.09, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc(C)ccc2=O)cc1
InChIKey: LBXKUIKQLKHQMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.46, ALogP 1.38, HBA 9, HBD 1, PSA 125.82, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: BEZUAJZUDKZKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 460.18, ALogP 3.44, HBA 3, HBD 3, PSA 101.29, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCSC[C@H](CCCN)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: XWZNQORXIAMCOX-VWGJYCTDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: In vivo antagonistic activity against cloned human oxytocin receptor over-expressed in a stable HEK293 cell line
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 728.96, ALogP 1.37, HBA 8, HBD 8, PSA 230.4, QED 0.17
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2ccc(Br)cc2)c1
InChIKey: MNIIBNMCMGLNIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.88, ALogP 5.77, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)cc1
InChIKey: GHKVZKUXCOXDAW-AWEZNQCLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 354.43, ALogP 1.29, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(=O)c3ccco3)c2c1
InChIKey: GXQZSRBRAAKMQM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.42, ALogP 4.6, HBA 4, HBD 1, PSA 64.61, QED 0.51
Compound (SMILES): CCCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: DGSMNZYHMRLASI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 351.45, ALogP 4.49, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(=O)CI)c2c1
InChIKey: KPIYNDFSNQTDFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 449.29, ALogP 4.13, HBA 3, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): COC(=O)c1cc(-c2ccccc2C)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: DCGZQHJFRDWHTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.31, ALogP 6.12, HBA 3, HBD 1, PSA 58.64, QED 0.5
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N1C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]1CC(=O)O
InChIKey: ULUABNVCTYCFOE-UHDHNNMDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1025.18
Compound (SMILES): COc1ccc([C@@H]2Sc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: JPKGOUAUMXYVOE-YADHBBJMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: Displacement of [3H]diltiazem from L-type calcium channel of guinea pig striated muscle
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.55, ALogP 3.38, HBA 7, HBD 0, PSA 68.31, QED 0.61
Compound (SMILES): Fc1ccc(OC[C@@H]2CCN2)cn1
InChIKey: KOWNLBVWKTXJRF-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for alpha4 beta-2 nAChR using [3H]epibatidine in rat brain
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 182.2, ALogP 0.96, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC(C)c1ccc2c(c1)C(C#CC1CC1)(C(F)(F)F)OC(=O)N2
InChIKey: VNESWMGUGFPNPL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 1958 nM (pChEMBL 5.710000038146973)
Descriptors: MW 323.31, ALogP 4.54, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): O=C1Nc2ccc(F)c(F)c2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: RVCAGNRCLQCVME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 317.21, ALogP 3.7, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: GBVDKAFHFXJKIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase enzyme
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.23, ALogP 4.32, HBA 3, HBD 1, PSA 47.56, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OC)c(OC)c3o2)cc1OC
InChIKey: ZRLWYUNKZNRQLO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.71
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: NWKSHBUEWYUFRP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 445.28, ALogP 5.95, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cc2)c1
InChIKey: SPSKAYMQPXKPMJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.97, ALogP 5.14, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: XRLMAIWPTHLVKY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.32, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CCCc1cc(C(=O)[O-])ccc1OC(C(=O)[N-]S(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.[K+].[K+]
InChIKey: XNCBXDXIVANXHS-UHFFFAOYSA-L
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)N2N=C(c3cccs3)CCC2=O)cc1
InChIKey: PYNWAKKYPKVAEA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 539.64, ALogP 4.17, HBA 8, HBD 1, PSA 114.37, QED 0.48