lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: TWIKMSBUPNVIPQ-ONGXEEELSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza neuraminidase (Influenza B/Lee/40)
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 298.34, ALogP -0.11, HBA 5, HBD 3, PSA 125.09, QED 0.65
Compound (SMILES): CCN1c2ncccc2-c2nnnn2-c2c(C)ccnc21
InChIKey: XTOZICJBCGPGQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 279.31, ALogP 1.9, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): CCN1c2ncccc2-c2nnc(C)n2-c2cccnc21
InChIKey: UGZCLRJACBWSJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 278.32, ALogP 2.5, HBA 6, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): COc1cccc(-c2cc(O)c3c(Br)ccnc3n2)c1
InChIKey: AWSXNOSBASSXLV-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.17, ALogP 3.77, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCC(=O)O)c2nc3ccccc3nc21.[Cl-]
InChIKey: AXKIYKBBXOISDG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.61, ALogP 5.08, HBA 5, HBD 1, PSA 75.13, QED 0.37
Compound (SMILES): N=C(N)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)cc2F)c1
InChIKey: YSBKPPPTSBMIHQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory potency was measured against human coagulation factor X
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.36, ALogP 3.51, HBA 5, HBD 4, PSA 131.09, QED 0.38
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(Cc3ccccn3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: XLRIIEAWDFFETH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 573.76, ALogP 7.04, HBA 6, HBD 2, PSA 92.37, QED 0.12
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(Cc3ccccn3)C(=O)Nc3ccc(F)cc3F)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: VDAACKVBVCTIAI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 643.76, ALogP 8.43, HBA 6, HBD 2, PSA 92.37, QED 0.09
Compound (SMILES): COc1ccc(-c2nc(SCCCCCN(CCCn3ccnc3)C(=O)NC(C)C)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: SWKBOKPQXBIQHQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 590.79, ALogP 6.73, HBA 7, HBD 2, PSA 97.3, QED 0.11
Compound (SMILES): CCc1sc(CCc2cc(OCCc3ccccc3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: AEHVGXRWBYJEPN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.19, ALogP 8.04, HBA 7, HBD 2, PSA 85.37, QED 0.16
Compound (SMILES): CC(C)NC(=O)N(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCc1ccccn1
InChIKey: WCGYVMMVCWPXRM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rat hepatic microsomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.74, ALogP 7.06, HBA 4, HBD 2, PSA 73.91, QED 0.14
Compound (SMILES): Oc1ccc([C@@H]2CNCc3sccc32)cc1O
InChIKey: QDKUSZZMIFQVPN-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 247.32, ALogP 2.39, HBA 4, HBD 3, PSA 52.49, QED 0.68
Compound (SMILES): Oc1cc2c(cc1O)CC(NCc1ccccc1)CC2
InChIKey: YOZGWJXSKNAAGL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.74, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: NGAGLDAKVNKYJX-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 382.46, ALogP 2.25, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): Cc1cnc2[nH]c(-c3cccc(Cl)c3)cc(=O)c2c1
InChIKey: FSWIIQLXZOJBSF-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 270.72, ALogP 3.55, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: LVFJZDFXJABCGT-ZEQGLLOKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Agonist activity at bfSPR to produce increase in intracellular [Ca2+]
Measurement: EC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1085.3
Compound (SMILES): CCn1c(/C=C/C=C2/N(CC(=O)N(C)C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: VRXARHLZDPZRSY-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.65, ALogP 4.69, HBA 5, HBD 0, PSA 58.14, QED 0.36
Compound (SMILES): CCn1c(/C=C/C=C2/N(CCO)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21
InChIKey: PHPOFBNJQRGRBX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.6, ALogP 4.6, HBA 5, HBD 1, PSA 58.06, QED 0.43
Compound (SMILES): CCN1c2ncccc2-c2nncn2-c2cccnc21
InChIKey: IBZBLAYNEHENJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 264.29, ALogP 2.2, HBA 6, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): OCC(OC[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SRMLNALOYZEEDP-VDCGLRQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 623.65, ALogP 8.67, HBA 3, HBD 1, PSA 32.7, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
InChIKey: FIMQQCSPXAMCSD-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 365.47, ALogP 3.6, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc4ccccc34)nc2n1
InChIKey: OKZRVQQAEAXGHY-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 286.33, ALogP 4.46, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccc4ccccc4c3)nc2n1
InChIKey: DLKWDNZHLDGWPT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 286.33, ALogP 4.46, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): CCN1/C(=C/C=C/c2n(CC)c3nc4ccccc4nc3[n+]2CC)C(C)(C)c2ccccc21.[Cl-]
InChIKey: NSXIHIJPWCZQNS-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.6, ALogP 5.63, HBA 4, HBD 0, PSA 37.83, QED 0.38
Compound (SMILES): CC(OC[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ASGWHETWQGYRFP-MGPCXNFUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 607.65, ALogP 9.7, HBA 2, HBD 0, PSA 12.47, QED 0.25
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ccc(C(=O)OC)cc12
InChIKey: HKWXBMGAEGXHBJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 493.57, ALogP 5.07, HBA 8, HBD 1, PSA 109.78, QED 0.28
Compound (SMILES): Cn1c(CCc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21
InChIKey: AUMKTQJOSFGRPC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 542.62, ALogP 3.47, HBA 7, HBD 3, PSA 155.26, QED 0.19
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(N(CCCC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21
InChIKey: LWBFCYRCARCLBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.65, ALogP 4.06, HBA 7, HBD 3, PSA 155.26, QED 0.17
Compound (SMILES): N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)c2)cc1
InChIKey: XWYDBEAPGXZEHX-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of furin (unknown origin) using Pyr-RTKR-MCA as substrate incubated for 30 mins and measured by FRET assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 346.39, ALogP 3.84, HBA 4, HBD 4, PSA 118.2, QED 0.4
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LKUBJXGOOGUQGP-MDYYLFQXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikr channel)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 620.65, ALogP 8.8, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): O=C(NC(CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1
InChIKey: NIBRNFOXTAXDJA-NUCBDOEESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 636.65, ALogP 7.77, HBA 3, HBD 2, PSA 52.57, QED 0.26
Compound (SMILES): CCn1c(/C=C/C=C2\SCCN2C)[n+](CC)c2nc3ccccc3nc21
InChIKey: BNQDDEHPAOJHLN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.51, ALogP 3.45, HBA 5, HBD 0, PSA 37.83, QED 0.66
Compound (SMILES): CCn1c(/C=C/C=C2\C3C=CCc4cccc(c43)N2C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OIHPIJHWTCAEGK-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 434.57, ALogP 5.15, HBA 4, HBD 0, PSA 37.83, QED 0.33
Compound (SMILES): Cc1cccc(-c2cc(O)c3cccnc3n2)c1
InChIKey: IZFIIAGLKAXALT-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 236.27, ALogP 3.31, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1c(-c2cn(C)c3c(-c4cccc(C(F)(F)F)c4)cccc23)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: LZOPSBZSUZQGSG-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.45, ALogP 7.23, HBA 3, HBD 1, PSA 55.12, QED 0.28
Compound (SMILES): COc1cccc(-c2cccc3c(-c4nc5ccc(F)cc5c(C(=O)[O-])c4C)cn(C)c23)c1.[Na+]
InChIKey: QRHUFGJSNYAULM-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 440.47, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCN(C)C)c2nc3ccccc3nc21
InChIKey: GQHTVIWQFTZANO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.67, ALogP 5.17, HBA 5, HBD 0, PSA 41.07, QED 0.34
Compound (SMILES): O=C(N[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)C(CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACHIPRVQHDLTIJ-NUCBDOEESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 636.65, ALogP 7.77, HBA 3, HBD 2, PSA 52.57, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)C[C@@H](N1CCC(c3cccc4c3OCCO4)CC1)[C@@H]2O
InChIKey: ZASQMEFCWNRHSQ-IFMALSPDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 365.47, ALogP 3.6, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CC=C(c2cccc3c2OCCO3)CC1
InChIKey: YNZCMLKESCNHNS-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 367.42, ALogP 3.34, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: DOXXSEYJDIFFAY-KMDXXIMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 508.62, ALogP 2.01, HBA 5, HBD 5, PSA 136.63, QED 0.4
Compound (SMILES): Oc1cc(-c2cccc3ccccc23)nc2ncccc12
InChIKey: PPEYNRXCXSJVHV-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 272.31, ALogP 4.16, HBA 3, HBD 1, PSA 46.01, QED 0.57
Compound (SMILES): CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: PMVTXYIJWIAFKQ-OKZBNKHCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 476.53, ALogP -0.51, HBA 7, HBD 5, PSA 162.93, QED 0.36
Compound (SMILES): CC(=N)Nc1cccc(CC(N)C(=O)O)c1
InChIKey: JNBNJAVFMYFFFA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory constant for the inhibition of human Inducible nitric oxide synthase
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 221.26, ALogP 1.05, HBA 3, HBD 4, PSA 99.2, QED 0.45
Compound (SMILES): CCn1c(/C=C/C=C2\Sc3ccccc3N2C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: RROQAHBQCBQOEC-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Binding affinity for tachykinin receptor 1 from rat forebrain tissue, [125I]-BH-SP as radioligand
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.56, ALogP 5.01, HBA 5, HBD 0, PSA 37.83, QED 0.44
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)c1cccnc1)CC2
InChIKey: VCWMHILAEOTGBY-FQEVSTJZSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 479.55, ALogP 4.7, HBA 8, HBD 0, PSA 83.95, QED 0.37
Compound (SMILES): COc1cccc(-c2cc(=O)c3ccc(C)nc3[nH]2)c1
InChIKey: UEXKSRLFFBWLCG-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 266.3, ALogP 2.91, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): COc1ccccc1-c1cccc2c(-c3nc4ccc(F)cc4c(C(=O)[O-])c3C)cn(C)c12.[Na+]
InChIKey: LNWGICKBQSWPNW-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.47, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): Cc1c(-c2cn(C)c3c(-c4ccccc4)cccc23)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: XRJFBIFKGWJOJD-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.45, ALogP 6.21, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cccc2ccccc12
InChIKey: GQTSBYIQMOAYSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.42, ALogP 3.98, HBA 2, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(O)cc(-c3cccc4ccccc34)nc2n1
InChIKey: OKROBUVTAGQCKV-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.36, ALogP 4.77, HBA 3, HBD 1, PSA 46.01, QED 0.55
Compound (SMILES): Cc1cnc2nc(-c3cccc4ccccc34)cc(O)c2c1
InChIKey: KBQRHVUXLRZRAC-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 286.33, ALogP 4.46, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: NSZHVJWSFHBPMB-OKZBNKHCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.52, ALogP 0.34, HBA 5, HBD 5, PSA 136.63, QED 0.46
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1ncn2CC(=O)O
InChIKey: RQROZTVAXODFFY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 469.51, ALogP 3.17, HBA 9, HBD 2, PSA 138.6, QED 0.33
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(N(CC(=O)O)S(=O)(=O)c3cccc4cccnc34)ccc21
InChIKey: SAMMRXPDTIIEMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.59, ALogP 3.28, HBA 7, HBD 3, PSA 155.26, QED 0.21
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH]cnc2ncnc1-2
InChIKey: MIRXXMHVNHKOIG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.5, ALogP 3.96, HBA 7, HBD 2, PSA 112.16, QED 0.39
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH]cnc2ncnc1-2
InChIKey: YFFKPCOUGFXSEF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.47, ALogP 3.57, HBA 7, HBD 2, PSA 112.16, QED 0.42
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
InChIKey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Thermodynamic dissociation constant of compound for wild type Escherichia coli dihydrofolate reductase
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.42, ALogP 0.01, HBA 9, HBD 7, PSA 211.89, QED 0.28
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1ccccc1F)C2
InChIKey: JLXNLLDVVNZOMT-MRXNPFEDSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 496.56, ALogP 5.1, HBA 7, HBD 0, PSA 71.06, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(O)c3c(Cl)ccnc3n2)c1
InChIKey: DVZYOSQGJXHFPO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 286.72, ALogP 3.66, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): Cc1cnc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1
InChIKey: AMJPGRQDFBNSON-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.26, ALogP 3.04, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1
InChIKey: INAAIJLSXJJHOZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.51, ALogP 4.23, HBA 5, HBD 3, PSA 84.07, QED 0.4
Compound (SMILES): O[C@@H]1c2ccc(F)cc2C[C@H]1N1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIKey: CRRFRYRYMNTDJL-YLJYHZDGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 404.87, ALogP 3.03, HBA 5, HBD 1, PSA 45.17, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: ZRNLPHXYMGQDMJ-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 397.43, ALogP 2.15, HBA 7, HBD 1, PSA 88.31, QED 0.63
Compound (SMILES): O[C@@H]1c2cc(F)ccc2C[C@H]1N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: MHYOWNRPTRBEPO-UYAOXDASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 370.42, ALogP 2.38, HBA 5, HBD 1, PSA 45.17, QED 0.88
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2
InChIKey: RGFRRSAKSAXXGF-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.52, ALogP 3.24, HBA 7, HBD 2, PSA 101.93, QED 0.52
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2
InChIKey: ONZKVLAEUGGPJJ-KRWDZBQOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.55, ALogP 3.54, HBA 7, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc(Cl)c3)nc2n1
InChIKey: NLUIDPUCPOHWAM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): CCC(CC)C(=O)N1N=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: MGGCSOSTPBUNLV-ONGXEEELSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza neuraminidase (Influenza B/Lee/40)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 340.38, ALogP -0.8, HBA 5, HBD 4, PSA 163.47, QED 0.37
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1ncn2C
InChIKey: JRDYGBJOCRYLIT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 439.53, ALogP 4.02, HBA 8, HBD 1, PSA 101.3, QED 0.39
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc21
InChIKey: CAUJOWHYXUWPOA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 470.56, ALogP 3.8, HBA 6, HBD 3, PSA 126.75, QED 0.26
Compound (SMILES): O=C(OC1CCCC1Cc1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: WOFBHAKTZOZODW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of src Protein Tyrosine Kinase
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 492.48, ALogP 4.01, HBA 8, HBD 5, PSA 161.59, QED 0.24
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)c1ccncc1)CC2
InChIKey: CWATZKGHUVXYMO-FQEVSTJZSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 479.55, ALogP 4.7, HBA 8, HBD 0, PSA 83.95, QED 0.37
Compound (SMILES): Cc1cnc2nc(-c3ccc(Cl)cc3)cc(O)c2c1
InChIKey: VDNLPIIEPIALSM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2
InChIKey: WHCRDQXQNLIIDN-INIZCTEOSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 443.52, ALogP 3.24, HBA 7, HBD 2, PSA 101.93, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ONJQALZQTBFYIT-NVAZTIMOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Agonist activity at bfSPR to produce increase in intracellular [Ca2+]
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1209.39
Compound (SMILES): CCc1sc(CCc2cc(OC(C)COC)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: ZVDPFDLAGLHKAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 561.15, ALogP 6.83, HBA 8, HBD 2, PSA 94.6, QED 0.24
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@@H](N2CCN(C(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QUXYPYOPGAKDPS-QGEZMCGCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 569.63, ALogP 6.81, HBA 3, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ncn(C)c12
InChIKey: ZHLXWRXMWNIIQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 425.5, ALogP 3.63, HBA 8, HBD 1, PSA 101.3, QED 0.42
Compound (SMILES): O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-FKWFRFQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alpha-MSH from human MC4R expressed in HEK293 cells after 2 hrs by time resolved fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 685.79, ALogP -0.37, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): Cc1c(N2CCc3c(-c4cccc(C(F)(F)F)c4)cccc32)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: SBYMTLNDOICBQM-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.43, ALogP 6.76, HBA 3, HBD 1, PSA 53.43, QED 0.34
Compound (SMILES): COc1ccccc1-c1cccc2c1CCN2c1nc2ccc(F)cc2c(C(=O)[O-])c1C.[Na+]
InChIKey: ARYHUOGJQRDXNM-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.46, ALogP 5.75, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): Cc1ccccc1-c1cccc2c1CCN2c1nc2ccc(F)cc2c(C(=O)[O-])c1C.[Na+]
InChIKey: LOZJAIXSJLABEY-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive effect in an isolated enzyme assay using partially purified Dihydroorotate dehydrogenase from human liver for inhibition of the formation of orotate from radiolabeled dihydroorotate
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.46, ALogP 6.05, HBA 3, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NOCc1ccccc1
InChIKey: QLTATXGXNQJLTH-SVBPBHIXSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity was evaluated against porcine erythrocyte Calpain 1 at the S1 subsite of the enzyme
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.64, ALogP 3.87, HBA 6, HBD 3, PSA 122.83, QED 0.21
Compound (SMILES): COc1cccc(-c2cc(O)c3c(C)cc(C)nc3n2)c1
InChIKey: YKYNUSIUKQDIRP-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.33, ALogP 3.63, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(SC)cc1[C@H](OC(=O)c1cccnc1)CC2
InChIKey: CMNDRRBYVBBGIM-HXUWFJFHSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.54, ALogP 5.34, HBA 7, HBD 0, PSA 66.88, QED 0.37
Compound (SMILES): CCCCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: LIMKMXRSWFOHST-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.15, ALogP 7.6, HBA 7, HBD 2, PSA 85.37, QED 0.22
Compound (SMILES): Cc1cccc(-c2cc(O)c3ccc(C)nc3n2)c1
InChIKey: WHANICGPAJMUTA-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.3, ALogP 3.62, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): Oc1cc(-c2cccc(Cl)c2)nc2ncccc12
InChIKey: HZSAAZXBYZMFJN-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization interacting at the colchicine binding site.
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCc1sc(CCc2cc(OCc3ccccc3)cc(NCc3cc(Cl)cc(NC(=O)OC(C)C)c3)n2)nc1C
InChIKey: ISJCUKQDFPXHAV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.17, ALogP 8, HBA 7, HBD 2, PSA 85.37, QED 0.18
Compound (SMILES): CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c[nH]nc2n1
InChIKey: LJJATDSOUGMCJE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 397.45, ALogP 3.37, HBA 7, HBD 3, PSA 120.95, QED 0.4
Compound (SMILES): CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ncn(C)c2n1
InChIKey: VPCGIRKVTBBPOR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 411.47, ALogP 3.38, HBA 8, HBD 2, PSA 110.09, QED 0.44
Compound (SMILES): CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(C(=O)O)ccc2n1
InChIKey: OZNWEMSPQMHXRA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 451.49, ALogP 4.35, HBA 7, HBD 3, PSA 129.57, QED 0.33
Compound (SMILES): CC[C@@H](C)C(NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)C(NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIKey: YQURZTPILKYJCN-VVBFYGJXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.67, ALogP 3.18, HBA 7, HBD 5, PSA 129.15, QED 0.29
Compound (SMILES): Nc1ccccc1Nc1c2ccccc2nc2ccccc12
InChIKey: BAUGCEXLSBLNFU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 285.35, ALogP 4.71, HBA 3, HBD 2, PSA 50.94, QED 0.41
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: MEUAVGJWGDPTLF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 419.51, ALogP 3.25, HBA 5, HBD 3, PSA 113.86, QED 0.33
Compound (SMILES): CC1CN(c2ccncc2)Cc2ccccc21
InChIKey: HHEZCTJDFDQBCZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic acetylcholine receptor M1 in rat heart using [3H]pirenzepine as radioligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.31, ALogP 3.21, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: MKVMEJKNLUWFSQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Ability to prevent phosphorylation of isolated mouse PDGF receptor beta
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 532.52, ALogP 6.45, HBA 6, HBD 3, PSA 95.07, QED 0.26
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2ccc(C(=O)O)cc12
InChIKey: JSVVZQNVVSDWJW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 479.54, ALogP 4.98, HBA 7, HBD 2, PSA 120.78, QED 0.3
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O
InChIKey: AUPQOJCSCYBFTO-LWBAHHHCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Antidiuretic activity at V2 receptor
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1092.36
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibitory concentration was evaluated against Platelet-derived growth factor receptor beta (PDGFr) tyrosine kinase
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.44, ALogP 5.77, HBA 7, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): CC(NC(=O)[C@@](C)(Cc1cc2ccccc2[nH]1)NC(=O)OC(c1ccccc1)C(C)C)c1ccccc1
InChIKey: CNMBAOHWPPLFCR-RXEARMEOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for binding affinity against human Tachykinin receptor 3 in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.64, ALogP 6.47, HBA 3, HBD 3, PSA 83.22, QED 0.25
Compound (SMILES): c1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: LNVQBBHYPGFSMX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 270.34, ALogP 5.13, HBA 2, HBD 1, PSA 24.92, QED 0.51
Compound (SMILES): Cn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3cccnc3)ccc21
InChIKey: OLUCHTLWIWOPOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.5, ALogP 2.64, HBA 6, HBD 3, PSA 126.75, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(O)c3cc(C)cnc3n2)c1
InChIKey: KEHHYURJHUIQKN-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCCC(=O)O)c3ccccc3)ccc21
InChIKey: YXKBQMSJUUUJMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin by chromogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.56, ALogP 3.98, HBA 6, HBD 4, PSA 137.33, QED 0.2
Compound (SMILES): CCc1nc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cc(OC)ccc2n1
InChIKey: RWBDPTFGJRXCOK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 437.51, ALogP 4.66, HBA 7, HBD 2, PSA 101.5, QED 0.38
Compound (SMILES): Oc1cc2c(cc1O)[C@H]1CCCN[C@@H]1CC2
InChIKey: IWFKJEVCXTYAFE-MWLCHTKSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]- #NAME? from binding Dopamine receptor D1 in rat striatum
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 219.28, ALogP 1.88, HBA 3, HBD 3, PSA 52.49, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(C)=O)cc1
InChIKey: XIKJZGGCUGHGNF-SFTDATJTSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.49, ALogP 0.88, HBA 7, HBD 6, PSA 200.59, QED 0.18
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)OCCN1CCCCC1
InChIKey: NOYIAHASAPBRTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.8, ALogP 3.38, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): COc1cccc(NC(=O)OCCN2CCCCC2)c1
InChIKey: MFSNOTSTCDAERK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]GR-113808 displacement.
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 278.35, ALogP 2.73, HBA 4, HBD 1, PSA 50.8, QED 0.9
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2cc(C(=O)O)ccc12
InChIKey: OFMLYZSJBDGDBU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 479.54, ALogP 4.98, HBA 7, HBD 2, PSA 120.78, QED 0.3