lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: COFIMVORJSBKCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 505.58, ALogP 3.57, HBA 8, HBD 2, PSA 120.24, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCC(=O)c1ccccc1)c1ccccc1
InChIKey: NFOKGPFWOJHSOP-MJTSIZKDSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 368.46, ALogP 3.63, HBA 4, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: MZNIJRAPCCELQX-AWOKGZDASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.34, ALogP -0.56, HBA 9, HBD 5, PSA 153.75, QED 0.27
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YOZBAOXLTILTGR-SLTQQXTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 802.93, ALogP -1.94, HBA 12, HBD 10, PSA 301.24, QED 0.09
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: NAJAEXIYPDYMBU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.5, ALogP 2.26, HBA 9, HBD 2, PSA 128.83, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YZTAUIGUQDITSG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 445.52, ALogP 3.55, HBA 6, HBD 2, PSA 101.78, QED 0.43
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4cccc(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RYPZEGZBVMJACL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 480.53, ALogP 2.76, HBA 9, HBD 3, PSA 140.86, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCO
InChIKey: HXYVTAGFYLMHSO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: PYHVMKLBOIYJOG-VJBWXMMDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (MMP-8)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 548.68, ALogP 2.56, HBA 7, HBD 4, PSA 146.3, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4ccc(N(C)C)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: LWLVHXWRMBQCPI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.57, ALogP 2.82, HBA 9, HBD 3, PSA 134.87, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: RFKPZXFRRYQWPP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)[nH]c2n(CC(C)C)c1=O
InChIKey: FZNUJUKLAFMKBH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 572.46, ALogP 3.38, HBA 9, HBD 2, PSA 128.83, QED 0.32
Compound (SMILES): Cn1nc(NC(=O)Cc2ccccc2)cc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: XLYYVOKOMNMJDU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 393.41, ALogP 0.54, HBA 8, HBD 2, PSA 119.6, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PUSORSJZDSRPNM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.96, ALogP 4.67, HBA 6, HBD 3, PSA 113.81, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4ccc(OC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: WCJALXKMQWTMST-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 480.53, ALogP 2.76, HBA 9, HBD 3, PSA 140.86, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(O)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YYXAWGYLICFAQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.54, ALogP 2, HBA 10, HBD 3, PSA 149.06, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Nc4cccc(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YQJWOSTYLHWUIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.95, ALogP 3.4, HBA 8, HBD 3, PSA 131.63, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccccc4)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: AYYASGARJDRQBY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.52, ALogP 2.29, HBA 8, HBD 2, PSA 119.6, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccncc1)c1ccccc1
InChIKey: MWVKFPISUVORPM-FWJOYPJLSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NWIDFBAHFQXVFF-QEMZJVQQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.78, ALogP 3.2, HBA 6, HBD 5, PSA 167.69, QED 0.12
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCC(=O)O)nn3C)[nH]c2n(CCC)c1=O
InChIKey: GXTSBBNAXLHCCI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 431.45, ALogP 0.91, HBA 9, HBD 3, PSA 156.9, QED 0.45
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: KRUNMPJEYMUFHP-HNNXBMFYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.85, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(Cl)c(Cl)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: OESRCCUPNGDTIR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.4, ALogP 3.43, HBA 9, HBD 2, PSA 128.83, QED 0.34
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)cnc2n1
InChIKey: KMOIFFSVLACNJY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
InChIKey: IKGXIBQEEMLURG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 610.52, ALogP -1.69, HBA 16, HBD 10, PSA 269.43, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(C)=O)CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: UHNRWKXPDCQTKE-FSSWDIPSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 490.6, ALogP 1.17, HBA 6, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CNC(=O)[C@@H]1CCCN(C(C)=O)CC(C)CO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1
InChIKey: JYPUUSQERHUIDJ-USQNYJEOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (MMP-8)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.6, ALogP 1.03, HBA 6, HBD 4, PSA 137.07, QED 0.35
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: FQZYTYWMLGAPFJ-OQKDUQJOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1ccccn1)c1ccccc1
InChIKey: LCGYIRWTNHYFRQ-FWJOYPJLSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCc1cccnc1)c1ccccc1
InChIKey: PDQOUDXGMUCGEB-FWJOYPJLSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 341.44, ALogP 3.34, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)N1C(=O)CC1SCCc1ccccc1)c1ccccc1
InChIKey: GBRXDJXBNYEGBU-NYRJJRHWSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase(PPE)
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 354.48, ALogP 3.99, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nc3)[nH]c2n(CCC)c1=O
InChIKey: WGRAZIVXYYXTOP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 588.41, ALogP 3.39, HBA 8, HBD 2, PSA 123.9, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc([N+](=O)[O-])cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CZRZVSVOZFBPBD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 494.51, ALogP 2.2, HBA 10, HBD 2, PSA 162.74, QED 0.27
Compound (SMILES): COc1cc(CNc2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: GAUCRBLDLNZZFQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(I)cc4)nn3)[nH]c2n(CCC)c1=O
InChIKey: ANRXJTQUUKQYBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 589.39, ALogP 2.79, HBA 9, HBD 2, PSA 136.79, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)[nH]c2n(CCC)c1=O
InChIKey: DXYRNTNYRFIDKD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 476.54, ALogP 4.03, HBA 7, HBD 3, PSA 123.04, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(C(=O)O)n(C)n3)[nH]c2n(CCC)c1=O
InChIKey: NHFAVKLQALQDMA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 360.37, ALogP 0.8, HBA 8, HBD 2, PSA 127.8, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: CIXRLSHQKQIGJK-JITDTWSESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 859.04, ALogP -0.39, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: YJWWRRYUAYGZCB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 555.64, ALogP 3.87, HBA 9, HBD 2, PSA 128.83, QED 0.25
Compound (SMILES): COc1ccc(OC)c(CNc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: CVKTUICDKSUYDI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1cc(CN(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: XWCCXDBXMCTZPW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1O
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.5, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc5c(c4)OCO5)nn3C)[nH]c2n(CCC)c1=O
InChIKey: IQVGXCPJELEFKC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.52, ALogP 2.02, HBA 10, HBD 2, PSA 138.06, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4cc(OC)c(OC)c(OC)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: SWNCDUVTFABVRO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.59, ALogP 2.31, HBA 11, HBD 2, PSA 147.29, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(F)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: XHVOKEPFWZTFNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.51, ALogP 2.43, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C(C)CC)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: UYTPKHBTYXOYDK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 521.62, ALogP 3.64, HBA 9, HBD 2, PSA 128.83, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(C)c(C)c4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: FCMUQGWJTIVYIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 493.57, ALogP 2.74, HBA 9, HBD 2, PSA 128.83, QED 0.37
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: MOFIHHRIGQKWJP-DQEYMECFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards Tachykinin receptor 3 using [125I]-[Mephe7] NKB as radioligand
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.56, ALogP 3.22, HBA 4, HBD 4, PSA 126.31, QED 0.28
Compound (SMILES): COc1ccc(CNc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: CZEROOBFXZEQPV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 uM dihydrofolic acid)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-TZIWLTJVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone)
Measurement: Ki = 2631 nM (pChEMBL 5.579999923706055)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)Cc4ccc(O)cc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: CZHOSVTXNREANY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 465.51, ALogP 1.99, HBA 9, HBD 3, PSA 139.83, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(CCC)c1=O
InChIKey: OVKATKHCHDIEJO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 327.39, ALogP 1.96, HBA 6, HBD 2, PSA 98.7, QED 0.7
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: GKHRDWHFKKUYAX-KSZLIROESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP-1 (Matrix metalloprotease-1)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.5, ALogP 1.82, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccccc1)C(C)(C)C
InChIKey: RMDCZACTUKUROI-GLDPYIMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 431.58, ALogP 3.91, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cc(OCC(=O)Nc4ccc(F)cc4)nn3C)[nH]c2n(CC(C)C)c1=O
InChIKey: ZASWTQRANFXXQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.56, ALogP 2.76, HBA 9, HBD 2, PSA 128.83, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: ITZOKHKOFJOBFS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.71, ALogP 8.02, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): NC/C=C/C(=O)O
InChIKey: FMKJUUQOYOHLTF-OWOJBTEDSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Partial agonist activity against homomeric rho-2 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 101.11, ALogP -0.41, HBA 2, HBD 2, PSA 63.32, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)[C@H](C)c4ccccc4)nn3C)[nH]c2n(CCC)c1=O
InChIKey: KRUNMPJEYMUFHP-OAHLLOKOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of specific [3H]- DPCPX binding at human A2B receptors expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.54, ALogP 2.85, HBA 8, HBD 2, PSA 119.6, QED 0.42
Compound (SMILES): C=CC[C@](C)(C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: JKTJOHWXAHGOJM-WCYRKSIYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.59, ALogP 4.1, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): NCCCP(=O)(O)O
InChIKey: GSZQTIFGANBTNF-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor of rat cortex
Measurement: IC50 = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 139.09, ALogP -0.49, HBA 2, HBD 3, PSA 83.55, QED 0.46
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABAA receptor alpha1beta1gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)c1ccccc1
InChIKey: BGKDCLMBGNPIKR-RXNVYWLJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.03)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 781.91, ALogP 3.27, HBA 10, HBD 3, PSA 197.07, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(C)C(=O)O
InChIKey: JXIYRLUFEDRYKF-OVVHBMETSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 792.89, ALogP 0.98, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: UOUIQOBHGHJVGY-ZZRLMUSTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 810.95, ALogP 2.71, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)C(=O)c1cccc2ccccc12
InChIKey: SSKVGHVPLCLPQX-WOXODRQUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 903.05, ALogP 3.93, HBA 11, HBD 4, PSA 226.17, QED 0.09
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: LBISNLXVTXJPAJ-YJBOKZPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIKey: FOCDZTJNLGVNKR-CHBFEFAOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 778.86, ALogP 0.59, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: INGQMIUTDCSMHJ-URKXFJJFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.10)
Measurement: Ki < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 824.98, ALogP 3.27, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): N=C(N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: DBZWVAUGUMRCJB-KBPBESRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.44, ALogP -0.96, HBA 7, HBD 7, PSA 212.13, QED 0.11
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OWMRQOGTQWJFKN-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.56, ALogP 1.34, HBA 7, HBD 6, PSA 203.34, QED 0.11
Compound (SMILES): NCC1CC(=O)C=C(O)C1
InChIKey: FZBTVVYNCSBSHI-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor in rat brain membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 141.17, ALogP 0.37, HBA 3, HBD 2, PSA 63.32, QED 0.55
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1CC(OC(=O)C2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: AQLONSADYDGUDL-YEXMILABSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 was determined
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 662.79, ALogP 1.78, HBA 9, HBD 3, PSA 176.76, QED 0.21
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WRTXHSCYOAPVSX-PMACEKPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.54, ALogP 0.95, HBA 7, HBD 6, PSA 203.34, QED 0.12
Compound (SMILES): N=C(N)c1ccc(OCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: WHYOEQFNHKMVED-OALUTQOASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.51, ALogP 0.61, HBA 7, HBD 7, PSA 212.13, QED 0.11
Compound (SMILES): N=C(N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: NRWOARXNGLTTHY-PMACEKPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.54, ALogP 1, HBA 7, HBD 7, PSA 212.13, QED 0.1
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc2ccc(C(=N)N)cc2)C(=O)O)cc1
InChIKey: NUELJTMIHVDLJO-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 528.56, ALogP 1.3, HBA 7, HBD 6, PSA 201.13, QED 0.11
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2C
InChIKey: VDLFLQBJZNAEDS-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 324.81, ALogP 2.71, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCN1CCC(OC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: HVHMXXAMOLMCIX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: OXPRGUHMWIHVAT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
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 = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.46, ALogP 2.2, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): NCCCS(=O)O
InChIKey: NPGXQDBNBFXJKB-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9Z0U4
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 123.18, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)c1ccccc1
InChIKey: BGKDCLMBGNPIKR-RXNVYWLJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 781.91, ALogP 3.27, HBA 10, HBD 3, PSA 197.07, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC(C)C(=O)O
InChIKey: JXIYRLUFEDRYKF-OVVHBMETSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 792.89, ALogP 0.98, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CCN(C)CC1
InChIKey: FXYDPARKRWHKDN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: UOUIQOBHGHJVGY-ZZRLMUSTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 810.95, ALogP 2.71, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)C(=O)c1cccc2ccccc12
InChIKey: SSKVGHVPLCLPQX-WOXODRQUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 903.05, ALogP 3.93, HBA 11, HBD 4, PSA 226.17, QED 0.09
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: LBISNLXVTXJPAJ-YJBOKZPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: CFWZGBNPCMHIRF-PMXGJBDTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 741.89, ALogP 2.9, HBA 9, HBD 4, PSA 188.79, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
InChIKey: FOCDZTJNLGVNKR-CHBFEFAOSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay; <0.2 (0.15)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 778.86, ALogP 0.59, HBA 11, HBD 5, PSA 246.4, QED 0.15
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: INGQMIUTDCSMHJ-URKXFJJFSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 824.98, ALogP 3.27, HBA 10, HBD 4, PSA 209.1, QED 0.16
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(C(=N)N)cc1)[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OWMRQOGTQWJFKN-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 528.56, ALogP 1.34, HBA 7, HBD 6, PSA 203.34, QED 0.11
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: UWADKHNEIODRRP-ZCKMJCLDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): N=C(N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1
InChIKey: NRWOARXNGLTTHY-PMACEKPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 514.54, ALogP 1, HBA 7, HBD 7, PSA 212.13, QED 0.1
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NCCc1ccccc1
InChIKey: RDAHKNBIAOJSGK-GUOVOHLRSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 824.98, ALogP 2.75, HBA 10, HBD 4, PSA 209.1, QED 0.15
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABAA receptor alpha2beta2gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Effective agonist dose for human Gamma-aminobutyric acid A receptor alpha-1-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABAA receptor alpha1beta1gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-2-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
InChIKey: ACVGNKYJVGNLIL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.32, ALogP 1.9, HBA 5, HBD 2, PSA 88.2, QED 0.85
Compound (SMILES): O=S(=O)(O)C1CCNCC1
InChIKey: UGBJGGRINDTHIH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 165.21, ALogP -0.37, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
InChIKey: TXODBIOSWNNKJM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABAA receptor alpha2beta2gamma2L expressed in Xenopus laevis oocytes incubated for 30 secs by electrophysiological method
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 501.79, ALogP 5.81, HBA 2, HBD 2, PSA 40.46, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1[N+](=O)[O-]
InChIKey: YVHYIRDQBLOLCJ-DUXPYHPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.16, ALogP 1.1, HBA 5, HBD 3, PSA 120.9, QED 0.31
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)C1CNC1
InChIKey: KHNQSRNCDZKWEG-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 513.09, ALogP 3.07, HBA 6, HBD 2, PSA 92.15, QED 0.57