lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(c2ccccc2)CCC(=O)NC1=O
InChIKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.27, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(N)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: MLSRCZVEQHUNSA-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 530.66, ALogP 2.51, HBA 8, HBD 5, PSA 151.34, QED 0.29
Compound (SMILES): CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RHSCVUDKMZMOPM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 609.94, ALogP 7.79, HBA 7, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIKey: HTRMKVILHUDNAN-BZKUTMRRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 568.72, ALogP 6.1, HBA 6, HBD 0, PSA 79.16, QED 0.16
Compound (SMILES): O=C(O)CCC(C(=O)c1cccc(OCc2ccccc2)c1)c1ccccc1
InChIKey: XFZNMCPTCABURS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 374.44, ALogP 5.1, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): O=C(O)CCC(Oc1cccc(OCc2ccccc2)c1)c1ccccc1
InChIKey: JCFWIDJCYZOMTD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.43, ALogP 5.25, HBA 3, HBD 1, PSA 55.76, QED 0.56
Compound (SMILES): O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.16, ALogP 0.97, HBA 6, HBD 0, PSA 98.18, QED 0.43
Compound (SMILES): c1ccc(CCN2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1
InChIKey: HCZCYUMXCXUSEH-XZWHSSHBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.63, ALogP 5.82, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CS[C@@H]3CCC[C@H](NC(=O)OCc4ccccc4)C(=O)N32)C(O)O1
InChIKey: WFAFPBUNRGYZDA-IPGUZUCZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Mus musculus
UniProt: P29452
Assay: Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.51, ALogP 0.49, HBA 8, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): CCOc1c(-c2[nH]nc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: LWXJNLCQFQPZKN-MHWRWJLKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to displace [3H]9-cis-RA from Retinoid X receptor alpha in CV-1 cells
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.53, ALogP 6.36, HBA 3, HBD 2, PSA 75.21, QED 0.45
Compound (SMILES): CCOCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: XYCLCQKXZDTEIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 522.59, ALogP 2.22, HBA 8, HBD 4, PSA 182.84, QED 0.25
Compound (SMILES): CC(=O)Oc1ccccc1C1=C(c2ccc(S(C)(=O)=O)cc2)COC1=O
InChIKey: IPTPHQMMQGXSIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration of compound required to inhibit Prostaglandin G/H synthase 1 enzyme was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.4, ALogP 2.48, HBA 6, HBD 0, PSA 86.74, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3O)C(=O)OC2)cc1
InChIKey: XPAQFDRHHIPYCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration of compound required to inhibit Prostaglandin G/H synthase 2 enzyme was determined
Measurement: IC50 = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.36, ALogP 2.26, HBA 5, HBD 1, PSA 80.67, QED 0.87
Compound (SMILES): Cc1cc([C@H]2C(c3ccc(Cl)cc3)C[C@H]3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-IDMDMSBLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 316.83, ALogP 4.37, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): Cc1noc([C@H]2C(c3ccc(Cl)cc3)C[C@H]3CCC2N3C)n1
InChIKey: VULTYTWXYKTCJU-LMPOIIKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against Dopamine transporter using [3H]WIN-35 428 in rat striatum
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 317.82, ALogP 3.77, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): OC/C(=C/c1cccc(OCc2ccccc2)c1)c1ccccc1
InChIKey: GVOMQTPPDOOUJA-STZFKDTASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.4, ALogP 4.8, HBA 2, HBD 1, PSA 29.46, QED 0.66
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(N)=O)c1ccccc1
InChIKey: ZIJVCOYQNOFPRU-RGVLZGJSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 360.44, ALogP 4.22, HBA 4, HBD 1, PSA 76.11, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): C=CCN1CCC2c3cccc(C#N)c3CCC21
InChIKey: ZOXQOLDAOFYVMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki > 172 nM (pChEMBL 6.763999938964844)
Descriptors: MW 238.33, ALogP 2.85, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@@H]3CSCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXOKIJAEZHPQKJ-HHHXNRCGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.67, ALogP 6.18, HBA 4, HBD 1, PSA 52.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CS(=O)(=O)CCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: HTQQJZUIIOPAEI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 551.67, ALogP 4.87, HBA 5, HBD 1, PSA 86.79, QED 0.39
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC(F)F)C(=O)NCCc4ccc(C(=O)O)cc4)N(C(=O)[C@@H](O)C(C)C)C3)cc(-c3ccccc3)nc2c1
InChIKey: JSLQMHBGDIDORF-LTLTWMMBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 732.78, ALogP 4.47, HBA 8, HBD 4, PSA 167.39, QED 0.14
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC(F)F)C(=O)NCCc4ccc(C(=O)O)cc4)N(C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1
InChIKey: RJXGGMVKFQHMCK-ZPUWJPBVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 831.91, ALogP 5.86, HBA 9, HBD 4, PSA 185.49, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H]2CSCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WOHSQSMMWMHNJU-BBJWTENBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 3.33 nM (pChEMBL 8.479999542236328)
Descriptors: MW 967.17, ALogP -2.51, HBA 12, HBD 11, PSA 360.18, QED 0.05
Compound (SMILES): CCCCc1nn(-c2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XFUMQLDTGSSFHR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 506.61, ALogP 5.83, HBA 7, HBD 1, PSA 98.58, QED 0.24
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4cccc(F)c34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: DYFJGOOJNUUTLF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 605.67, ALogP 6.02, HBA 5, HBD 1, PSA 98.84, QED 0.22
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1
InChIKey: HCJYSIGJDKNVRU-TVQRCGJNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.23, ALogP 2.84, HBA 4, HBD 2, PSA 81.14, QED 0.85
Compound (SMILES): C#CC(N)CCC(=O)O
InChIKey: BJNIHWSOVCDBHS-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 127.14, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1OC
InChIKey: HILIXBSGQQWNDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 307.35, ALogP 3.34, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)sc2C1
InChIKey: YDIIMEYIGWYMMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.66, ALogP 5.17, HBA 5, HBD 2, PSA 71.25, QED 0.41
Compound (SMILES): COc1ccccc1N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)C(C)C
InChIKey: DSQYSAXIAUUBET-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 587.68, ALogP 5.88, HBA 5, HBD 1, PSA 98.84, QED 0.23
Compound (SMILES): Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-NRFANRHFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-OAQYLSRUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIKey: HKDDPXBAKXLRGJ-LDVJMBRRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.55, ALogP 1.18, HBA 6, HBD 6, PSA 176.5, QED 0.23
Compound (SMILES): C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(C(N)=O)c1
InChIKey: OODDZQQDDOVCFD-SCLBCKFNSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P00813
Assay: In vitro binding affinity towards human adenosine deaminase (ADA)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 323.4, ALogP 2.69, HBA 4, HBD 2, PSA 81.14, QED 0.73
Compound (SMILES): COc1cccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)c1
InChIKey: ZEDOJUJFHGOAOS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 587.68, ALogP 5.88, HBA 5, HBD 1, PSA 98.84, QED 0.23
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(C(F)(F)F)cc1
InChIKey: UUNNSNYSEQPCKO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 625.65, ALogP 6.89, HBA 4, HBD 1, PSA 89.61, QED 0.2
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(F)cc1
InChIKey: LOXHZBJMXMSEOS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 575.64, ALogP 6.01, HBA 4, HBD 1, PSA 89.61, QED 0.24
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N
InChIKey: PSXQURRBXDSABO-JOCHJYFZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 4.83, HBA 5, HBD 1, PSA 92.44, QED 0.55
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIKey: ARDXPWJWTGZJGO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.49, ALogP 5.49, HBA 5, HBD 1, PSA 79.55, QED 0.51
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N(C)C)ncc2C1
InChIKey: YUOYSSGZLHUBKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.68, ALogP 4.99, HBA 5, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)ncc2C1
InChIKey: KGMVEMHKBMNSJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 457.62, ALogP 4.51, HBA 5, HBD 2, PSA 84.14, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(NC)ncc2C1
InChIKey: JQQWLXXUXOPSDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.65, ALogP 4.96, HBA 5, HBD 2, PSA 70.15, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cnc5ccccc5c4)CC3)C1CO2
InChIKey: SWMRFMZFBGUQMK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cccc5ccccc45)CC3)C1CO2
InChIKey: JNMSRIDVZNTYJE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 1-10 nM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.32, ALogP 4.19, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: IHZHFIKEGVXLHF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 397.23, ALogP 3.07, HBA 5, HBD 3, PSA 87.14, QED 0.59
Compound (SMILES): NC1=NC(c2ccccc2)N(c2ccc(Cl)c(Cl)c2)C(N)=N1
InChIKey: POHPGOJAYHKLEL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 334.21, ALogP 3.14, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(SC)ncc2C1
InChIKey: WNQGJBBMATVHDO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the ability to displace [125I]iodosulpiride from human cloned Dopamine receptor D2, expressed in CHO cells.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 488.7, ALogP 5.65, HBA 5, HBD 1, PSA 58.12, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ncccc5c4)CC3)C1CO2
InChIKey: APNJYYQXBHETAR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 474.56, ALogP 3.18, HBA 8, HBD 0, PSA 68.65, QED 0.54
Compound (SMILES): C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: GHGSOISSAWQQSU-GUYCJALGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.4
Compound (SMILES): S=C(NCCC1=CCCCC1)Nc1ccc(Cl)cn1
InChIKey: DVTYONOGIMBZRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.84, ALogP 3.91, HBA 2, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4csc5ccccc45)CC3)C1CO2
InChIKey: SNKCREOVGWDJDI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccc5ccccc5c4)CC3)C1CO2
InChIKey: XHLHZPFSBCZVEA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C(\C)c4ccccc4)CC3)C1CO2
InChIKey: YMYZKGIHGMHZDL-DJKKODMXSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CO2
InChIKey: JWYUBODPEUBFLH-CPNJWEJPSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Oc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: AXPGZURVLRWNBR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro54864 from TSPO receptor in rat heart microsomes incubated for 45 mins by scintillation method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): COCCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WGYDIWMVEHEUEZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.31, ALogP 3.74, HBA 6, HBD 2, PSA 85.37, QED 0.42
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: SJZKJUPLQDZQPD-KBPBESRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.36, ALogP 0.94, HBA 4, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: NYPYYCAJJQRRHV-BTDLAOMPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 801.98, ALogP 1.81, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ccccc34)(OC)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: YXAVZKKJFIOGEL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 617.71, ALogP 5.65, HBA 6, HBD 1, PSA 108.07, QED 0.21
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OC2CCCCC2)cc1
InChIKey: KFASYAQTQCGPKV-YLFCFFPRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 430.48, ALogP -0.64, HBA 8, HBD 5, PSA 156.63, QED 0.3
Compound (SMILES): COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OCCCN(C)C
InChIKey: FTIOCMFCDBBOAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated proliferation of KB cells in culture
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.5, ALogP 3.94, HBA 6, HBD 1, PSA 59.51, QED 0.56
Compound (SMILES): Clc1ccc(-c2c[nH]cc2C(c2ccc(Cl)cc2Cl)n2ccnc2)cc1
InChIKey: PBNJEFLDXFIGNG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.71, ALogP 6.48, HBA 2, HBD 1, PSA 33.61, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCC(=O)c4ccccc4)CC3)C1CO2
InChIKey: AWPNMWRTPSQMFC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.55, ALogP 2.71, HBA 8, HBD 0, PSA 72.83, QED 0.56
Compound (SMILES): COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4ncccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIKey: FSEWRHPBSMPGFF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro for binding affinity against human cholecystokinin type B receptor.
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 588.67, ALogP 5.28, HBA 6, HBD 1, PSA 111.73, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCc4ccccc4)CC3)C1CO2
InChIKey: AVVCHEPXGGYIRM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]rauwolscine
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 437.54, ALogP 2.68, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2c(c1)OCO2)NCP(=O)(O)O
InChIKey: RZJKWVPUWYLTJN-VXKWHMMOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 526.48, ALogP 2.53, HBA 6, HBD 5, PSA 154.42, QED 0.24
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MAVHEVQROSUZGT-VMPREFPWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 558.57, ALogP 4.47, HBA 4, HBD 5, PSA 135.96, QED 0.16
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LQZDEWIIFWHTLX-BSDSXHPESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 438.46, ALogP -0.77, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OCDSLXZWNPDFJC-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.37, ALogP 1.03, HBA 4, HBD 6, PSA 151.75, QED 0.35
Compound (SMILES): CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: OSTXOFBATBEQSL-OALUTQOASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 440.48, ALogP 2.6, HBA 4, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NCP(=O)(O)O
InChIKey: ZMFXEDLVSXEQSM-GOTSBHOMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 482.47, ALogP 2.8, HBA 4, HBD 5, PSA 135.96, QED 0.27
Compound (SMILES): CCCC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VVIGQDQMSRGEBC-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 448.46, ALogP 2.75, HBA 4, HBD 5, PSA 135.96, QED 0.32
Compound (SMILES): CC(C)C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ATVSTHAKNHXDKP-PMACEKPBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.46, ALogP 2.61, HBA 4, HBD 5, PSA 135.96, QED 0.33
Compound (SMILES): C[C@H](O)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: RWIYSIKEXVLOCD-KKXDTOCCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 436.4, ALogP 0.94, HBA 5, HBD 6, PSA 156.19, QED 0.3
Compound (SMILES): COC(=O)N/C(=C/C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: CLTKVLDWKNZFBX-WHEKYOLUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Tested for Ac-Asp-[3,4-3H]-Glu-OH hydrolysis inhibitory activity against rat forebrain N-acetylated-alpha-linked acidic dipeptidase
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.24, ALogP -1.25, HBA 6, HBD 5, PSA 179.33, QED 0.34
Compound (SMILES): CC[C@H](C)C(NCC(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: OHEMLLQWDPOUER-BGNMZJEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory concentration against angiotensin-converting enzyme
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.49, ALogP 2.55, HBA 4, HBD 4, PSA 115.73, QED 0.45
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cccc(OCc2ccsc2)c1
InChIKey: KZBXOROUKAHGMY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.48, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): CCCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: VWHBREVXFNULBX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CCCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: KEBULEDONBRZLH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki mut) against A16V+S108T Mutant dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 265.75, ALogP 1.92, HBA 5, HBD 2, PSA 80, QED 0.88
Compound (SMILES): CCC1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: ZDMBJEAMVDIKJQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
InChIKey: DKZBKKHAGYCGJG-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory concentration against Bacillus subtilis DNA polymerase IIIC using [3H]dTMP 250 pM (30 degree C for 10 min)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 317.39, ALogP 1.92, HBA 5, HBD 3, PSA 87.12, QED 0.68
Compound (SMILES): COCC1CCCN1CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RLNZIWVIDMGNEN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 494.39, ALogP 4.19, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CN1CC[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)NCc2ccc(CNC(=O)c3ccc(C(F)(F)F)cc3)cc2)C1
InChIKey: VINPBPAOFNCDSB-IZZNHLLZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine transporter by inhibition of [3H]NE uptake into rat nerve endings (synaptosomes)
Measurement: Ki = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 544.02, ALogP 5.64, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): CC(=O)c1ccc(OCc2ccsc2)cc1OC(CCC(=O)O)c1ccccc1C
InChIKey: ULMFTQRBVDYESB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 5.82, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O
InChIKey: UZQZDWHEAMUWIV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibition of [125I]ET1 binding to rat cerebellum Endothelin B receptor.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 4.72, HBA 5, HBD 2, PSA 98.85, QED 0.49
Compound (SMILES): CC1N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: KKGMSFFTFBDNOR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.14, ALogP 1.24, HBA 5, HBD 2, PSA 80, QED 0.81
Compound (SMILES): CCC1N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: WUZZGEOZQYQDRK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.84
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for Dopamine receptor D2 in rat striatal membrane determined for antagonist state (low affinity state, D2 Low) with [3H]spiperone (using ketanserin to exclude 5-HT2 receptor binding) in the presence of GTP and sodium
Measurement: Ki = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): COCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VKFHLVGNIPONMR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.26, ALogP 3.72, HBA 5, HBD 2, PSA 76.14, QED 0.64
Compound (SMILES): CCN1CCN(CC#CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIKey: JEZCURNCWCILAV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.41, ALogP 3.72, HBA 6, HBD 2, PSA 73.39, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CC1CCCCC1
InChIKey: GBFHSQJNPGVNMH-ZVTBYLAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.52, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCOCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: AKYMKOCEELSTOI-ABZYKWASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 315.46, ALogP 3.49, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CC[C@@H](CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for Dopamine receptor D2 in rat striatal membrane determined for antagonist state (low affinity state, D2 Low) with [3H]spiperone (using ketanserin to exclude 5-HT2 receptor binding) in the presence of GTP and sodium
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): O=C(/C=C/Cn1cccn1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: UOQUXSNSYHWJQN-QHHAFSJGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 15624 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.31, ALogP 4.53, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): O=C(C#CCN1CCSCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MXFUQFIEHKHLRL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.41, ALogP 4.13, HBA 6, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): FC(F)(F)c1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: JFFIIIVILGKQSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for Dopamine receptor D2 in rat striatal membrane determined for antagonist state (low affinity state, D2 Low) with [3H]spiperone (using ketanserin to exclude 5-HT2 receptor binding) in the presence of GTP and sodium
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.37, ALogP 4.07, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): Oc1nc2c3c(ccc2[nH]1)CCC(CNCc1ccccc1)O3
InChIKey: NJDDOYGAHXQMEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity of compound for Dopamine receptor D2 in rat striatal membrane determined for antagonist state (low affinity state, D2 Low) with [3H]spiperone (using ketanserin to exclude 5-HT2 receptor binding) in the presence of GTP and sodium
Measurement: Ki = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 3, PSA 70.17, QED 0.69
Compound (SMILES): CC(C)CN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: CRNNZEPXNBVIRH-ABZYKWASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 299.46, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)n1S(=O)(=O)N(C)C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: BLALMZNPJBBFCN-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.61, ALogP 4.45, HBA 5, HBD 1, PSA 92.5, QED 0.71
Compound (SMILES): C/C(=C\c1nc(C(=O)O)c[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: DYDVTRMDNGTYGL-GXDHUFHOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.48, ALogP 5.33, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): COCCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: RXJLPWXRPNCGLY-PAMZHZACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): C=CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13
InChIKey: SISVKKMIVGWPLL-PAMZHZACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=C(CCN1CCC23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13)c1cccs1
InChIKey: KQYOUOIJGNIBFU-RCCQNZRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 381.54, ALogP 4.79, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): COC/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: VHGGLPYMJXZJFI-ZZXKWVIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 8832 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.28, ALogP 4.28, HBA 5, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): O=C(/C=C/CN1CCC(N2CCCCC2)CC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: SSRSEBNRBASBBM-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 549.52, ALogP 5.58, HBA 6, HBD 2, PSA 73.39, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCCF
InChIKey: BPUIXKIABUVKTM-PAMZHZACSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 303.42, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CC1CCCC1
InChIKey: IWDZOLLSPCEXLJ-UGGDCYSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 in guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 325.5, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1
InChIKey: QHSKAAHDPBBIMT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 5042 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.33, ALogP 4.34, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-IRCOFANPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QPAMXNZWXFZISY-SDNWHVSQSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity for retinoic acid receptor RAR gamma in transcriptional activation assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 368.54, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCOCCOc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: AHSZJHCTCQGTRY-GBJTYRQASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 420.44, ALogP -1.94, HBA 9, HBD 5, PSA 165.86, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-WYUUTHIRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29