lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C/C=C/C(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3sc(C)nc23)c1Cl
InChIKey: RGYRXPGQPRYXCH-WEVVVXLNSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.41, ALogP 5.31, HBA 5, HBD 1, PSA 71.53, QED 0.34
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccco4)c3Cl)cccc2s1
InChIKey: IHHZKBAXTOWAIZ-DHZHZOJOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 530.43, ALogP 5.88, HBA 6, HBD 1, PSA 84.67, QED 0.29
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]3CCCN3Cc3ccccn3)c2=O)c1
InChIKey: BIBBCWVYCRICCF-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 532.59, ALogP 4.38, HBA 7, HBD 0, PSA 69.36, QED 0.34
Compound (SMILES): CCc1nnc2c(O)nc3cc(Cl)c(Cl)cc3n12
InChIKey: WFYBMPUPRLPKIT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 283.12, ALogP 2.85, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)CCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: TUHPBCNODYNMRM-YPKYBTACSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.76, ALogP 4.34, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: DGFULAROBOKMBD-YPKYBTACSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 600.76, ALogP 4.34, HBA 5, HBD 5, PSA 136.63, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: PFJMJBQWTLBHRB-JBOQNHBVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 586.73, ALogP 4.41, HBA 5, HBD 5, PSA 136.63, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)CCCc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CWZUIJLHNLMGLG-QAXCHELISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 614.79, ALogP 4.73, HBA 5, HBD 5, PSA 136.63, QED 0.13
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: DBFPNNLXHJIBAO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.57, ALogP 3.73, HBA 6, HBD 2, PSA 114.34, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)Sc1ccccc1C(=O)N(CC(=O)O)C1CCCC1
InChIKey: CJQXQBCAPHJCBZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 363.48, ALogP 3.82, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CC(=O)Sc1ccc(C(=O)N(CC(=O)O)C2CCCC2)cc1
InChIKey: BYDKJINUZJLVQO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 321.4, ALogP 2.79, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)c1
InChIKey: FZZUHPRSTQGLKU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 592.6, ALogP 3.55, HBA 7, HBD 3, PSA 143.44, QED 0.33
Compound (SMILES): O=C1CC2(CCCC2)C(O)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JFLFNSMJIVQGSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand
Measurement: IC50 = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.61, ALogP 2.88, HBA 7, HBD 1, PSA 76.98, QED 0.53
Compound (SMILES): O=C1CCC2(C1)CC(=O)N(CCCCN1CCN(c3nsc4ccccc34)CC1)C(=O)C2
InChIKey: VJBRVSZHSPYQNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 in rat corpus striatal tissue using [3H]spiperone as radioligand
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.6, ALogP 3.09, HBA 7, HBD 0, PSA 73.82, QED 0.49
Compound (SMILES): Nc1cc(C(=O)N2CCSCC2)cc2nc(-c3ccc(Br)o3)nn12
InChIKey: RDPMRMYENXQAQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.28, ALogP 2.52, HBA 7, HBD 1, PSA 89.66, QED 0.7
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4scnc34)c2Cl)cc1
InChIKey: YVCCZTMYGONBGP-JLHYYAGUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 540.47, ALogP 6.28, HBA 5, HBD 1, PSA 71.53, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)CCC2
InChIKey: MHORJSLPVZDMOR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCC(=O)NCC1CCc2ccc(OC)cc21
InChIKey: GBTHDMWAVQRXHE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 247.34, ALogP 2.64, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCC(=O)NCC1CCc2ccc(OC)cc21
InChIKey: FIZDNHSEMRVWSM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCOC(OCC)P(=O)(O)CC(O)CN
InChIKey: ZPQZCSLTMACLHC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.22, ALogP -0.07, HBA 5, HBD 3, PSA 102.01, QED 0.41
Compound (SMILES): CCCCP(=O)(O)C(O)CCN
InChIKey: LZNUMGJTUKTDTC-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 195.2, ALogP 0.72, HBA 3, HBD 3, PSA 83.55, QED 0.55
Compound (SMILES): CCCCCCCCCCCCOc1ccc(C[S+]([O-])c2ccc(C(=O)O)cc2)nc1/C=C/C(=O)O
InChIKey: OROPQKWHSJNNNQ-HTXNQAPBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.67, ALogP 6.49, HBA 5, HBD 2, PSA 119.78, QED 0.13
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3cccc(F)c3)c2=O)c1
InChIKey: BNVVTOQKKGNWTP-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 523.56, ALogP 4.81, HBA 6, HBD 1, PSA 65.26, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)N(C)Cc3ccccc3)c2=O)c1
InChIKey: IPCZJLSGFREFJV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 519.59, ALogP 4.84, HBA 6, HBD 0, PSA 56.47, QED 0.32
Compound (SMILES): Oc1nc2cc(Cl)c(Cl)cc2n2c(-c3ccccc3)nnc12
InChIKey: GLVLOKFVKDOMOK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Displacement of [3H]glycine from glycine site on the NMDA receptor.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.16, ALogP 3.96, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): CC(=O)SCC(C)C(=O)NCc1ccccc1
InChIKey: ULQOPCYTXCELHU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from rat cortex brain membrane
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 251.35, ALogP 2.22, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCOC(=O)CN(C(=O)c1cc(Cl)cc(Cl)c1OC(C)=O)C1CCCC1
InChIKey: AUVMFCUCGBZZPS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.27, ALogP 3.87, HBA 5, HBD 0, PSA 72.91, QED 0.53
Compound (SMILES): Nc1cc(C(=O)N2CCCC2)cc2nc(-c3cccs3)nn12
InChIKey: PESDGYXYPRKHOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.39, ALogP 2.28, HBA 6, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): O=C(O)CN(C(=O)c1ccc(S)cc1)C1CCCC1
InChIKey: XCLALVOKJAHCDY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 279.36, ALogP 2.44, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): CCCCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(=O)O
InChIKey: DYGUFLUIGDJMDE-VJGNERBWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509.69, ALogP 5.17, HBA 4, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(C)N(C)Cc3ccccn3)c2=O)c1
InChIKey: ACHAWAOSLYJAMP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.58, ALogP 4.24, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): O=c1oc2ccccc2n1C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: VRHQGOAVVGUACS-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.62, ALogP 3.96, HBA 6, HBD 1, PSA 91.55, QED 0.44
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: UKCOOKOJJMPVCG-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.06, ALogP 4.96, HBA 4, HBD 1, PSA 73.48, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(F)cc2)CC1
InChIKey: CCRVXKJAWVLEMD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.6, ALogP 4.39, HBA 4, HBD 1, PSA 65.64, QED 0.56
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIKey: KYQZWONCHDNPDP-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.38, ALogP 0.34, HBA 9, HBD 5, PSA 149.82, QED 0.41
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC
InChIKey: GUAFOGOEJLSQBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 206.2, ALogP 1.81, HBA 4, HBD 0, PSA 48.67, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC
InChIKey: OZXURBBJHFLDSZ-UCCGRHHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 761.92, ALogP -1.37, HBA 11, HBD 8, PSA 258.59, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: VZTWVLFUCLYKNM-AVLUFRSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 821.03, ALogP 2.97, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CCCCCCCCCCCCOc1ccc(CS(=O)(=O)c2cccc(C(=O)O)c2)nc1/C=C/C(=O)O
InChIKey: ZYYCOKJKRWEVBQ-FBMGVBCBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity of [3H]LTB4 to receptors on intact human polymorphonuclear leukocytes
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 531.67, ALogP 6.15, HBA 6, HBD 2, PSA 130.86, QED 0.17
Compound (SMILES): O=C(O)CCCNCP(=O)(O)CCc1ccccc1
InChIKey: LNJOFRZCHPJUGG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from human blood serum
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.28, ALogP 1.91, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): COc1ccc(CNC[C@@H](C)n2c(=O)c(-c3cccc(OC)c3)c(C)n(Cc3c(F)cccc3F)c2=O)cc1
InChIKey: IFXPGGOXLMDWHJ-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.59, ALogP 4.68, HBA 7, HBD 1, PSA 74.49, QED 0.32
Compound (SMILES): FC(F)(F)C1Cc2ccccc2CN1
InChIKey: ZKDBUNWBYCZLQF-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 201.19, ALogP 2.26, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CC(C)OC(OC(C)C)P(=O)(O)CCCN
InChIKey: OOYURORZJZERMR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 253.28, ALogP 1.74, HBA 4, HBD 2, PSA 81.78, QED 0.51
Compound (SMILES): CCCOC(OCCC)P(=O)(O)CCCN
InChIKey: QQACCNCDFJQPCM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.28, ALogP 1.74, HBA 4, HBD 2, PSA 81.78, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)N4CCCC4)cc(N)n3n2)o1
InChIKey: QVRSZXUDBPGDHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against human Adenosine A2a receptor (hA2a)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.35, ALogP 2.12, HBA 6, HBD 1, PSA 89.66, QED 0.78
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CN(C)CC3CC3)c2=O)c1
InChIKey: OKPAYFFQWSXKKJ-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 483.56, ALogP 4.22, HBA 6, HBD 0, PSA 56.47, QED 0.46
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CNCC3CC3)c2=O)c1
InChIKey: UUOQULXFEYRBEL-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.53, ALogP 3.88, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): CNc1cc(C)cc(C)n1
InChIKey: ZZJZYPNBSXHQQS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: In vitro inhibition of human Inducible nitric oxide synthase.
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 136.2, ALogP 1.74, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XCAAQMRCLAUNPI-OXJYUAFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 752.91, ALogP 1.55, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: XCAAQMRCLAUNPI-FKQNQIITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 752.91, ALogP 1.55, HBA 10, HBD 6, PSA 218.49, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: MJOXWVYKMFPFPL-FPBYMMTFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 861.05, ALogP -1.23, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): COC(=O)c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: FJGYPHFPDDDEGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Histamine H3 receptor antagonist activity in an assay with K+ evoked depolarization-induced release of [3H]-histamine from rat synaptosomes.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 260.29, ALogP 2.21, HBA 4, HBD 1, PSA 64.21, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[I-]
InChIKey: RGYVOCBIFZUVGI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: JFQVHBZRRZBJFS-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 483.61, ALogP 4.45, HBA 4, HBD 1, PSA 73.48, QED 0.5
Compound (SMILES): O=C1Sc2cc3ccccc3cc2C(=O)N2CSCC12
InChIKey: FNQVLJBMDOWNSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 301.39, ALogP 2.99, HBA 4, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): COc1ccc2c(c1)C(=O)N1C[S+]([O-])CC1C(=O)S2
InChIKey: DJNWUIBGMKUOAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of the 3'-processing activity of HIV-1 integrase
Measurement: IC50 = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 297.36, ALogP 0.86, HBA 5, HBD 0, PSA 69.67, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: UBSGPBQBBCDFAL-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.63, ALogP 4.1, HBA 6, HBD 2, PSA 94.46, QED 0.42
Compound (SMILES): CCCC(=O)NCC1Cc2ccc(OC)cc21
InChIKey: QWJALEIUJNONIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 233.31, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCC(=O)NCC1Cc2ccc(OC)cc21
InChIKey: OQLJSJNIEJLHLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 219.28, ALogP 1.86, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCOC(OCCCC)P(=O)(O)CCCN
InChIKey: QOIZJKQEHAJIKY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.33, ALogP 2.52, HBA 4, HBD 2, PSA 81.78, QED 0.33
Compound (SMILES): NCCCP(=O)(O)CCCN
InChIKey: PFPZWHLJDGSPSV-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 180.19, ALogP -0.05, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): CC1CCCC(C(=O)O)N1C(=O)CCS
InChIKey: UHIOKYGCFGNNCU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme (ACE) from bovine kidney
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 231.32, ALogP 1.16, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(I)cc2Cl)c1Cl
InChIKey: QQXNGUOWMSQRSO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity towards Corticotropin releasing hormone receptor type 1 of rat cerebellum using [125I]Tyr-sauvagine as radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.65, ALogP 6.72, HBA 4, HBD 1, PSA 41.05, QED 0.41
Compound (SMILES): COc1ccc(N(C)C(=O)CNC(=O)/C=C/c2ccc(NC(C)=O)nc2)c(SC)c1COc1cccc2ccc(C)nc12
InChIKey: LQLXUORFZSRSRP-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pig ileum (GPI)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 599.71, ALogP 5, HBA 8, HBD 2, PSA 122.75, QED 0.18
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)CN(C)CC3CC3)c2=O)c1
InChIKey: OKPAYFFQWSXKKJ-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 483.56, ALogP 4.22, HBA 6, HBD 0, PSA 56.47, QED 0.46
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)N=C(N)c2c(F)ccc(F)c2N3)cn1
InChIKey: GIZYIOOBBUHOBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.37, ALogP 1.99, HBA 6, HBD 2, PSA 107.4, QED 0.78
Compound (SMILES): O=C(O)CN(C(=O)c1cc(Cl)cc(Cl)c1O)C1CCCC1
InChIKey: ZPUVPQCEOZCRDW-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 332.18, ALogP 3.17, HBA 3, HBD 2, PSA 77.84, QED 0.89
Compound (SMILES): CC(C)c1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1S
InChIKey: HSOHOSHTLFGGTH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 321.44, ALogP 3.57, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: OLFNQERWBAAFKD-DSPMFFIESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 628.81, ALogP 5.12, HBA 5, HBD 5, PSA 136.63, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)c1ccccc1)C(=O)O)C(=O)Nc1ccccc1
InChIKey: KULPQNMXJAAJOM-QAXCHELISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 614.79, ALogP 5.19, HBA 5, HBD 5, PSA 136.63, QED 0.12
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: LGMBHWQZEHFJOS-WZXFIOQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 721.78, ALogP 3.73, HBA 9, HBD 4, PSA 140.4, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: XJPWYIFOSHVNSZ-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1ccncc1)C[C@H](O)CN1CCN(CC2=CC3C=CSC3S2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: RCVJADBDODGTDD-RMERSUQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 protease in wild type NL4-3 virus
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 719.85, ALogP 3.1, HBA 10, HBD 4, PSA 127.26, QED 0.26
Compound (SMILES): C(=C/c1ccccc1)\CNC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: OBRNDMMNGQUYJB-XXDGJWBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.45, ALogP 3.95, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CN(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: SKHYSDMJSYJDMZ-WDOSNMPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 320.48, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: CKOGHPCHAYJBFY-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 476.65, ALogP 5.07, HBA 3, HBD 2, PSA 72.2, QED 0.41
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(O)nc3c2)CC1
InChIKey: LGDTYPISRHBAFN-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.53, ALogP 2.54, HBA 5, HBD 2, PSA 89.53, QED 0.82
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]cnc3c2)CC1
InChIKey: SMACVUOAVLWPKO-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 376.53, ALogP 2.84, HBA 4, HBD 1, PSA 69.3, QED 0.87
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Br)cc2Cl)c1Cl
InChIKey: MSESHEJJCVRUAX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity towards Corticotropin releasing hormone receptor type 1 of rat cerebellum using [125I]Tyr-sauvagine as radioligand.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.65, ALogP 6.88, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCCCCCCCO)ccc12
InChIKey: CVHNRYKUXXBTPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 438.56, ALogP 6.44, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: DEQMUPGWSXUDKV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 296.32, ALogP 3.95, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): CC(=O)Sc1c(C(=O)N(CC(=O)O)C2CCCC2)cccc1C(C)C
InChIKey: BGDRAIJPQRHWCS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 363.48, ALogP 3.92, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1[N+](=O)[O-])C1CCCC1
InChIKey: QLSOVPLMYSMOSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 292.29, ALogP 2.06, HBA 4, HBD 1, PSA 100.75, QED 0.66
Compound (SMILES): CCCC(O)P(=O)(O)CCCN
InChIKey: JHHAERSMXJEIIR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 195.2, ALogP 0.72, HBA 3, HBD 3, PSA 83.55, QED 0.55
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2ccnc(CO)c2)c1
InChIKey: XVPDAZBIIIETTF-IGBPDSSZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 592.83, ALogP 6.95, HBA 4, HBD 3, PSA 81.25, QED 0.17
Compound (SMILES): C(=C/c1ccccc1)\CN(C/C=C/c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MLRFQNLGRCMQJS-CPPDQFTFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.62, ALogP 6.38, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)CC2
InChIKey: MLAXPUOYXLGNNM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Gallus gallus
UniProt: P51050
Assay: Binding affinity measured against Chicken brain melatonin receptor by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 219.28, ALogP 1.86, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCBr)ccc12
InChIKey: GSUQEVUSISXFAN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.3, ALogP 5.5, HBA 4, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCCBr)ccc12
InChIKey: JMDIKMSOYUTVEL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of Hamster Liver mitochondrial ALDH-2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.22, ALogP 4.33, HBA 4, HBD 1, PSA 59.67, QED 0.53
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)NCC3)CC1
InChIKey: KSOGNGIHTPDLGM-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 377.55, ALogP 2.93, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CN(CC#Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HYCKEOPQRRKWMC-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.46, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: ALMYFTPTDJRRLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.33, ALogP 3.11, HBA 6, HBD 1, PSA 85.97, QED 0.72
Compound (SMILES): CCCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: AKUGUCQVEDUJPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 422.57, ALogP 7.47, HBA 4, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): CC(C)CN(C[C@H](O)[C@H](NC(=O)O[C@@H]1CCOC1)Sc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UQLIOXPUOMTMBL-WTIAFYNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration required to inhibit HIV-1 protease cleavage by 50%.
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 523.68, ALogP 2.91, HBA 8, HBD 3, PSA 131.19, QED 0.23
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OCCOCCOCCO)ccc12
InChIKey: IRIURZYEEIZBHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of hamster liver aldehyde dehydrogenase ALDH-2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.4, ALogP 2.57, HBA 7, HBD 2, PSA 98.36, QED 0.52
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: SJNJBNZBLULWCX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: SRIKSZSAQYUNQQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cc(O)ccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: LOJRQZJKRCGYQW-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C(O)CN(C(=O)c1ccccc1C(=O)O)C1CCCC1
InChIKey: KOAQPWKIMYZORZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 291.3, ALogP 1.85, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): CCCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HOBCNABKXVPKMF-SHXCFHCCSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 687.84, ALogP 6.56, HBA 6, HBD 3, PSA 125.65, QED 0.1
Compound (SMILES): CCC(CNC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HWLKYGTXYNWEPH-NYZBEGEVSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Concentration required to inhibit 50% of the cultured colonies of H-Ras-Fcells. 
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 673.81, ALogP 6.17, HBA 6, HBD 3, PSA 125.65, QED 0.11
Compound (SMILES): NCCCP(=O)(O)Cc1ccccn1
InChIKey: UHMKIOPYYBOTRB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 214.21, ALogP 1.2, HBA 3, HBD 2, PSA 76.21, QED 0.72
Compound (SMILES): NCCCP(=O)(O)CCC1CCCCO1
InChIKey: GSXWIKKBXOGELQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.26, ALogP 1.56, HBA 3, HBD 2, PSA 72.55, QED 0.69
Compound (SMILES): NCCCP(=O)(O)CC1CCCCO1
InChIKey: MJMQTOVUFULNKO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 221.24, ALogP 1.17, HBA 3, HBD 2, PSA 72.55, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])c(C)c2)c1
InChIKey: BRIGXZPPTLOWSJ-XNPSPRNGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 592.83, ALogP 7.01, HBA 3, HBD 2, PSA 75.07, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CC5CCC4CC5)cc3c2[C@H](C)CNCCc2cc[n+]([O-])cc2)c1
InChIKey: WZUOLVKXEZUZND-WPCLDFDBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 578.8, ALogP 6.7, HBA 3, HBD 2, PSA 75.07, QED 0.13
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: QFBRHUWXSGHGOF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccc(O)cc4c23)C(=O)N1NC(CO)CO
InChIKey: ZVHAYOOTQYGIAX-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): CNC(=O)C(=O)CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: QUTIXALGBQKSDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.46, ALogP 3.95, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): NCCCP(=O)(O)C1CCCCO1
InChIKey: DHBXWLNHWAYPTF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid type B receptor subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of binding of [3H]CGP-27492 to gamma-aminobutyric acid type B receptor of rat cortex.
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 207.21, ALogP 1.13, HBA 3, HBD 2, PSA 72.55, QED 0.68
Compound (SMILES): O=C(C#Cc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: UCQFEMQWDCENGN-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.52, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CN(C(=O)C#Cc1ccccc1)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QPJJOSONTNSHJX-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-SKF-10047 binding to sigma receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.45, ALogP 3.16, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro concentration required to inhibit 50% activity of HIV protease was measured
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)C1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: KWJAFFUEDWUZAR-XZMQEHLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding activity against HIV-1 Protease
Measurement: IC50 >> 100 nM (pChEMBL 7)
Descriptors: MW 649.83, ALogP 3.04, HBA 7, HBD 5, PSA 163.09, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN1Cc2ccccc2C1=O)C(=O)O)C(=O)Nc1ccccc1
InChIKey: XCJPWKHINIJNBZ-QAXCHELISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 612.77, ALogP 5.03, HBA 5, HBD 4, PSA 127.84, QED 0.16