lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4COCCN4Cc4ccccc43)c(Cl)c2)c1
InChIKey: OYXSDPJBBYGUKY-VWLOTQADSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 568.07, ALogP 6.13, HBA 5, HBD 1, PSA 71.11, QED 0.31
Compound (SMILES): CN(C)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: RTQWWGKTAVZDQB-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 537.15, ALogP 4.09, HBA 5, HBD 4, PSA 110.77, QED 0.14
Compound (SMILES): C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: LWSMSVQQKULODQ-OAHLLOKOSA-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 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 226.32, ALogP 2.92, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: XRTJYEIMLZALBD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 240.33, ALogP 3.85, HBA 3, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): COc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: KLRFVKNLVPQVIN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 256.33, ALogP 3.55, HBA 4, HBD 1, PSA 48.14, QED 0.71
Compound (SMILES): Cc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: OEOPVJYUCSQVMJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 268.38, ALogP 4.34, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: MWPYFGLASMUYAV-AGROOBSYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.75
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)C(CCCCN)NC(=O)OCc1ccccc1
InChIKey: YXYQZPOPDSKVOA-AAFJCEBUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.48, ALogP 1.84, HBA 6, HBD 2, PSA 108.45, QED 0.67
Compound (SMILES): Nc1ccc2c(Nc3cccc(I)c3)ncnc2c1
InChIKey: CNTUNPKRAPUANH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 362.17, ALogP 3.56, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@](C)(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: NNARXJVWUPPZIP-UUWRZZSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 634.8, ALogP 5.85, HBA 7, HBD 0, PSA 113.3, QED 0.12
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(=O)(=O)N(C)C)c2)C1
InChIKey: KXDIYSZQVVAYOA-OAHLLOKOSA-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 310.46, ALogP 2.53, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1
InChIKey: WNFJUFWSHLTWLJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 899.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.46, ALogP 5.06, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1C(=O)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: QDNUJFRZHNNMOR-LITSAYRRSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.62, ALogP 5.21, HBA 4, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(NS(=O)(=O)C(F)(F)F)c2)C1
InChIKey: SWFXFUUQMZDQAK-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells, using [3H]-spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 350.41, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CCGSVSTYVORZET-AFPLUKJUSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.69, ALogP 7.09, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): OC/C(=C/c1cc(OCc2ccsc2)ccc1Br)c1ccccc1
InChIKey: HKLKYPYELNAKKG-ZDLGFXPLSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 401.33, ALogP 5.62, HBA 3, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccc(O)cc1-c1ccccc1
InChIKey: KRNFPVYITPSSLI-DEOSSOPVSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1cc(O)ccc1-c1ccccc1
InChIKey: MKRPOUZKVVZDGR-DEOSSOPVSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1Cl
InChIKey: ANMVATUFZROAEI-SXGWCWSVSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.87, ALogP 5.42, HBA 5, HBD 1, PSA 72.6, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(Br)cc1C3O
InChIKey: KJDBORWRPHJLDO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.26, ALogP 5.12, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): C=Cc1cc(Nc2cc(=O)n(CCCCOC)c(=O)[nH]2)ccc1C
InChIKey: WVSPELYHSIKJEF-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: Inhibitory activity against DNA polymerase IIIC from Bacillus subtilis was determined
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 329.4, ALogP 2.66, HBA 5, HBD 2, PSA 76.12, QED 0.73
Compound (SMILES): COC(=O)c1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)c1
InChIKey: QVUSLFAVRYPDRJ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.64, ALogP 5.57, HBA 4, HBD 0, PSA 32.78, QED 0.42
Compound (SMILES): CCCN1CCCC2c3nc(N)sc3CCC21
InChIKey: YZXHGMLAVBMVDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 251.4, ALogP 2.63, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: VVGUUHULZSGJMJ-AHKZPQOWSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.59, ALogP 6.44, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): COc1ccc(C(=O)N2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1
InChIKey: ZJRYDZGIZTXHJC-LMSSTIIKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.61, ALogP 5.43, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: MCWNRJVMXBUUPG-OAHLLOKOSA-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 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 228.34, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CNc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Radiolabeling of ThT and Radioligand Binding Assay: Initial competitive binding studies using [3H]CG and synthetic Aβ(1-40) were conducted to determine if CG, ThS and ThT bound to the same site(s). It has been determined that ThS competed with [3H]CG for binding sites on Aβ(1-40), but ThT did not (see, e.g., FIG. 5). High specific activity [N-methyl-11C]BTA-1 (see Table 1) was then synthesized by methylation of BTA-0. Bindings studies were performed with [N-methyl-11C]BTA-1 and 200 nM Aβ(1-40) fibrils. The specific binding of [N-methyl-11C]BTA-1 was 70%. FIG. 5 (see the right panel) shows competition curves for Aβ sites by ThT, BTA-0, BTA-1, and BTA-2 using the [N-methyl-11C]BTA-1 binding assay. The Ki's were: 3.0±0.8 nM for BTA-2; 9.6±1.8 nM for BTA-1; 100±16 nM for BTA-0; and 1900±510 nM for ThT. Not only is the quaternary amine of ThT not necessary for binding to Aβ fibrils, it appears to decrease binding affinity as well.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 240.33, ALogP 4.01, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: LSMURAIEDPUFAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 297.31, ALogP 3.9, HBA 5, HBD 1, PSA 81.19, QED 0.59
Compound (SMILES): CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChIKey: LEBVLXFERQHONN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: YGGFNZNCDVBJQV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.76, ALogP 4.64, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): Cn1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: FGNYMMLWFUHMRU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 258.71, ALogP 3.6, HBA 3, HBD 1, PSA 38.05, QED 0.72
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)NCCc3ccccc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: TWZCFUMUHHRAON-ZERDJVMZSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 557.68, ALogP 3.5, HBA 8, HBD 3, PSA 131.39, QED 0.36
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)NCC3CCCCC3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OBJZIYFSENTWIJ-WYEYVKMPSA-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 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 549.71, ALogP 3.83, HBA 8, HBD 3, PSA 131.39, QED 0.35
Compound (SMILES): CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
InChIKey: RIOXQFHNBCKOKP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.32, ALogP 2.57, HBA 5, HBD 2, PSA 85.25, QED 0.85
Compound (SMILES): Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: GHVBIROTJQDRQB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 315.17, ALogP 3.72, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Nc1ccc2c(Nc3cccc(Cl)c3)ncnc2c1
InChIKey: SHJIAUOHYKFYCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: ZJPBKRIGNVZFLN-HHHXNRCGSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 541.76, ALogP 5.2, HBA 5, HBD 0, PSA 70.16, QED 0.39
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cnsc2)ccc1C#N
InChIKey: LFOQFWMAMDUQMO-HXUWFJFHSA-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 408.48, ALogP 4.89, HBA 6, HBD 1, PSA 92.44, QED 0.54
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(N)c2)C1
InChIKey: JQISQMHONBYOCE-CYBMUJFWSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 218.34, ALogP 2.86, HBA 2, HBD 1, PSA 29.26, QED 0.79
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: AGOVSIKFPHYVCX-WOJGMQOQSA-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.41, ALogP 4.86, HBA 5, HBD 1, PSA 89.67, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1
InChIKey: YAGYEYSRBFDVBO-ZDLGFXPLSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.43, ALogP 4.77, HBA 5, HBD 1, PSA 72.6, QED 0.37
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1C3O
InChIKey: ALLLCXOCQPZSSG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 295.36, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(F)cc1C3O
InChIKey: ZLEPONVOGXLIIX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.36, ALogP 4.5, HBA 2, HBD 2, PSA 32.26, QED 0.75
Compound (SMILES): CCNC(=O)/C=C/c1cccc(Br)c1
InChIKey: LDCXGZCEMNMWIL-VOTSOKGWSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Affinity On-target Cellular interaction: (Fluorescence imaging plate reader (FLIPR) membrane potential (FMP) assay, MDCK cells) EUB0002537a SLC6A19
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 254.13, ALogP 2.6, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIKey: YENQPZRMKBJCFS-XDFJSJKPSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.71, ALogP 6.03, HBA 4, HBD 0, PSA 36.02, QED 0.35
Compound (SMILES): c1ccc(CN2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1
InChIKey: UBLXYTLHCHAYRI-URLMMPGGSA-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 410.61, ALogP 5.78, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: HOOHPSYLYHSHRS-XSFVSMFZSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.38, ALogP 4.8, HBA 4, HBD 1, PSA 89.67, QED 0.28
Compound (SMILES): CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O
InChIKey: DACOQFZGGLCXMA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.35, ALogP 1.33, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): COc1ccc2c(O[C@@H]3CC(C(=O)NC(CC(F)F)C(=O)O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIKey: GMAGXLXHYHPQGA-VISSEJMTSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus (HCV) NS3 protease
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 698.76, ALogP 5.42, HBA 8, HBD 3, PSA 156.39, QED 0.24
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCC1
InChIKey: FQLSDZRDGGRNBU-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 221.3, ALogP 1.02, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CC1(C)OC(=O)NC1=O
InChIKey: JYJFNDQBESEHJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 129.11, ALogP 0.03, HBA 3, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): COC(=O)N(CC1CCCC1)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: HSSABHWMBMZDBQ-XTEPFMGCSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.71, ALogP 5.14, HBA 4, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CSC[C@H]1C#N
InChIKey: BWANRCSDHKJPDC-ASODMVGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 227.33, ALogP 0.78, HBA 4, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): CCCN1CCC=C(c2csc(N)n2)C1
InChIKey: VJPANQWIZQHGMJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards dopamine receptor D1 in rat striatal membrane using [3H]-SCH- 23390
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.34, ALogP 2.22, HBA 4, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): CCCN1CC=C2c3nc(N)sc3CCC2C1
InChIKey: HORLZSNHMKBMKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 1129 nM (pChEMBL 5.949999809265137)
Descriptors: MW 249.38, ALogP 2.4, HBA 4, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CN(C)CCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: AKBLTSXPRUVMOS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 271.41, ALogP 2.69, HBA 3, HBD 0, PSA 30.27, QED 0.82
Compound (SMILES): CCCCc1nn(-c2ccc(Cl)cc2Cl)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CIUOFTJZTOKFNH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 575.5, ALogP 7.14, HBA 7, HBD 1, PSA 98.58, QED 0.18
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CCC(=O)O)c1ccccc1
InChIKey: PDSHFGYPDFLPMG-UNOMPAQXSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 389.48, ALogP 5.6, HBA 4, HBD 1, PSA 70.32, QED 0.51
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: WKRCOZSCENDENK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: YUHRAIOIGREIIQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 553.57, ALogP 2.49, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2C)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: VSGAZLWPVDJAMV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 549.61, ALogP 2.66, HBA 8, HBD 4, PSA 187.02, QED 0.19
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3C(=O)OC)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: TXIZDDIQCJLCAI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to purified human coagulation factor Xa (FXa)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.54, ALogP 3.49, HBA 8, HBD 3, PSA 153.16, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc2c(Nc3cccc(I)c3)ncnc2c1
InChIKey: FFODKADEKHPVKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 392.16, ALogP 3.89, HBA 5, HBD 1, PSA 80.95, QED 0.42
Compound (SMILES): CCCCNC(=O)OC1C[C@H]2CCC1C2
InChIKey: NKHCFCYNTBJWOA-WHXUTIOJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Compound was evaluated for irreversible inhibition of Horse serum Butyrylcholinesterase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 211.3, ALogP 2.7, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]12C
InChIKey: RNJZMSPKIZZLPD-PNUNPAGSSA-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 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1OC(C)=O
InChIKey: HHDUOSGLNRNKOV-VYHDIKPLSA-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.6, ALogP 2.44, HBA 8, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
InChIKey: IURHJAMYHLDNBR-IRLDBZIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 524.06, ALogP 3.31, HBA 6, HBD 4, PSA 133.83, QED 0.17
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1[N+](=O)[O-])c1ccccc1Cl
InChIKey: NXWDMYKZQUXEBU-LICLKQGHSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.85, ALogP 5.51, HBA 5, HBD 1, PSA 89.67, QED 0.24
Compound (SMILES): O=C(O)/C(=C/c1cccc(OCc2ccccc2)c1)c1ccccc1
InChIKey: AHEXSTGFORDNHH-RCCKNPSSSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 330.38, ALogP 4.89, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=N[O-].[Na+]
InChIKey: LPXPTNMVRIOKMN-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 47.01, ALogP 0.14, HBA 2, HBD 1, PSA 49.66, QED 0.31
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(F)c1)c1ccccc1-c1ccccc1
InChIKey: HSDDTGMGJRTAES-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 = 10 nM (pChEMBL 8)
Descriptors: MW 537.66, ALogP 6.32, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CC2CSCCN2Cc2ccccc21
InChIKey: NFTIDUCUMVSAOA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 533.7, ALogP 6.49, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CC2CSCCN2Cc2ccccc21
InChIKey: YNAZXHOLEXQCOW-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.7, ALogP 6.19, HBA 5, HBD 1, PSA 61.88, QED 0.32
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCS[C@H]1C#N
InChIKey: PBTYMCHCEROMKE-NPPUSCPJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 227.33, ALogP 0.78, HBA 4, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): COc1ccc2sc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(=N)N)ccc4N)C3=O)cc2n1
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.57, ALogP 1.25, HBA 8, HBD 4, PSA 164.49, QED 0.23
Compound (SMILES): CCCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: RBAZQAAINJJBRX-MRXNPFEDSA-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 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VMESQNHMLJLDOP-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 546.55, ALogP 6.37, HBA 6, HBD 2, PSA 109.58, QED 0.22
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1F
InChIKey: RLQSDBBDILNAMX-CPNJWEJPSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.37, ALogP 4.94, HBA 4, HBD 1, PSA 89.67, QED 0.27
Compound (SMILES): O=C(O)/C(=C/c1cc(OCc2ccsc2)ccc1[N+](=O)[O-])c1ccccc1F
InChIKey: RSEIVZUEEGPHMZ-LICLKQGHSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.4, ALogP 5, HBA 5, HBD 1, PSA 89.67, QED 0.26
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)NCCO)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OPONMKGBDLZKIW-OCJTYSPUSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.59, ALogP 1.25, HBA 9, HBD 4, PSA 151.62, QED 0.32
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](OC(C)=O)[C@@]2(C)O1
InChIKey: LMFLESJDFBQALN-ZERDJVMZSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 572.7, ALogP 3.08, HBA 9, HBD 4, PSA 157.41, QED 0.23
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)NCCc3ccccn3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: PSLUFJFHTBIXMW-WYEYVKMPSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 558.67, ALogP 2.89, HBA 9, HBD 3, PSA 144.28, QED 0.35
Compound (SMILES): CCCCc1nn(-c2ccccc2C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JXROGJXBLOJTEK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 492.58, ALogP 5.66, HBA 6, HBD 2, PSA 109.58, QED 0.27
Compound (SMILES): CCCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RJLFDNUPQRZLGJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 581.89, ALogP 7.31, HBA 6, HBD 2, PSA 109.58, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2-c2ccccc2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OZFBONPAGZIQDC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 582.71, ALogP 7.5, HBA 7, HBD 1, PSA 98.58, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MNYXMYICRPOHBY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteroides fragilis
UniProt: P25910
Assay: Inhibition of metallo-beta-lactamase (MBL) from Bacteroides fragilis.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 551.61, ALogP 5.74, HBA 9, HBD 1, PSA 141.72, QED 0.12
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCCN1CCOCC1)NO
InChIKey: MWWSEQIBKWJTDA-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 579.18, ALogP 3.86, HBA 6, HBD 4, PSA 120, QED 0.13
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCN2CCOCC2)cc1
InChIKey: VGTPSCHBTJBJOQ-FTJBHMTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 530.71, ALogP 2.73, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3)C[C@@H]2c2ccccc2)CC1
InChIKey: JAYQQZOTCXTTTQ-IGYGKHONSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.69, ALogP 5.67, HBA 4, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIKey: RWFSSGIYTQCWMB-MRXNPFEDSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 240.35, ALogP 3.15, HBA 2, HBD 0, PSA 27.03, QED 0.81
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)NCCOC)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: DIDPKRFZFROQIV-VYHDIKPLSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 511.61, ALogP 1.9, HBA 9, HBD 3, PSA 140.62, QED 0.28
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WYEWOIOFHXNSNW-IAPPQJPRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 600.78, ALogP 3.29, HBA 6, HBD 5, PSA 167.69, QED 0.16
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)N1CCOCC1)NO
InChIKey: VQWLMWWSSYJPOW-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 579.14, ALogP 2.99, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN(C)C)cc1
InChIKey: FWRANZUQAGPBMV-FTJBHMTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 516.73, ALogP 3.74, HBA 5, HBD 4, PSA 110.77, QED 0.15
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3cc4c(Cl)nccc4s3)C2=O)c1
InChIKey: FUPVQKDKIXJWIU-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 463.97, ALogP 2.31, HBA 6, HBD 3, PSA 129.24, QED 0.29
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2nnc(-c4ccccc4)o2)N3C)cc1
InChIKey: MRDOIVGFARRMGI-UEKLYDJUSA-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 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.47, ALogP 4.78, HBA 4, HBD 0, PSA 42.16, QED 0.67
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccc(Cl)cc1)[C@@H]2c1nnc(-c2ccccc2)o1
InChIKey: BTMJKIPIYJYOOV-OAHAVBBTSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): Sc1nc2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1
InChIKey: LODKNPWLMHMIRL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.87, ALogP 5.69, HBA 3, HBD 1, PSA 17.82, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccc3c(c2)nc(O)n3Cc2ccccc2)c1
InChIKey: IFPXBLQVJULITA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 4.37, HBA 5, HBD 1, PSA 81.19, QED 0.44
Compound (SMILES): Oc1nc2cc(-c3cccc(Cl)c3)ccc2n1Cc1ccccc1
InChIKey: JTJWERWUFWISDB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 3061 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CC1=C(C)C(=O)C(C(c2ccccc2)c2cccnc2)=C(C)C1=O
InChIKey: SGIHYXJMITWKGI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Reduction of lipid peroxide formed in rat brain homogenates.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.39, ALogP 4.02, HBA 3, HBD 0, PSA 47.03, QED 0.8
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: ADXSZLCTQCWMTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 330.19, ALogP 3.3, HBA 5, HBD 3, PSA 89.85, QED 0.63
Compound (SMILES): CN(C)c1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: OGYJJQMXMIANLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.23, ALogP 4.2, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CC(/C=C/C1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: YDJABWPMZKPOCN-JODANDAUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing retinoid X receptor RXR alpha
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.55, ALogP 6.43, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
InChIKey: BCGZEKDZDMYASL-BHBYDHKZSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.14, ALogP 6.32, HBA 4, HBD 0, PSA 53.09, QED 0.32
Compound (SMILES): N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1
InChIKey: BARYHSADJVEXIX-HXUWFJFHSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 290.41, ALogP 3.98, HBA 2, HBD 0, PSA 27.03, QED 0.85
Compound (SMILES): CCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: TYYIXERJKMDZBL-FQNRMIAFSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 242.37, ALogP 3.54, HBA 2, HBD 0, PSA 27.03, QED 0.81
Compound (SMILES): Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1Br)CO
InChIKey: XRVKPFSNTJLQIL-ZDLGFXPLSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.35, ALogP 5.93, HBA 3, HBD 1, PSA 29.46, QED 0.51
Compound (SMILES): Cc1c(Br)c(Cl)[n+]([O-])c2nc(O)c(O)nc12
InChIKey: YUJYRAGGWYBAGT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.5, ALogP 1.4, HBA 5, HBD 2, PSA 93.18, QED 0.44
Compound (SMILES): [O-][n+]1c(Cl)c(I)cc2nc(O)c(O)nc21
InChIKey: ZKAHFGURZMBCPR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 339.48, ALogP 0.93, HBA 5, HBD 2, PSA 93.18, QED 0.32
Compound (SMILES): N=C(N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1
InChIKey: AWWJKLUXUPMJND-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease factor Xa (fXa)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.53, ALogP 1.37, HBA 7, HBD 4, PSA 149.47, QED 0.33
Compound (SMILES): CC1=C(C)C(=O)C(C(C)c2cccnc2)=C(C)C1=O
InChIKey: PBWLXDGSIPDOLK-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 255.32, ALogP 2.99, HBA 3, HBD 0, PSA 47.03, QED 0.76
Compound (SMILES): CCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIKey: AQJKAHQHXCHLRJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of horse thromboxane A2 synthase evaluated as molar concentration required to reduce thromboxane B2 formed after incubating PGH-2 with platelet microsomes.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 269.34, ALogP 3.38, HBA 3, HBD 0, PSA 47.03, QED 0.79
Compound (SMILES): Oc1nc2cc(C(F)(F)F)cnc2nc1O
InChIKey: XGOZYDUFQQOSLB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.13, ALogP 1.45, HBA 5, HBD 2, PSA 79.13, QED 0.72
Compound (SMILES): Oc1nc2cc(C(F)(F)F)c(Cl)nc2nc1O
InChIKey: PGFIUXBLLUVRDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 265.58, ALogP 2.11, HBA 5, HBD 2, PSA 79.13, QED 0.71
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)nc2nc1O
InChIKey: ALLQCIHKTZLKNG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding affinity for glycine site on the NMDA receptor.
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 232.03, ALogP 1.74, HBA 5, HBD 2, PSA 79.13, QED 0.68