lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)c1c(OCC(N)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GPJYDPXEESGYHL-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.52, ALogP 4.65, HBA 4, HBD 2, PSA 94.31, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1c(OCCN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OURRYXSKJSYVBU-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 453.59, ALogP 5.72, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): CC[C@H](NC(=O)c1c(OCCN)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ABPUPHVEUMCNPO-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 425.53, ALogP 5.12, HBA 4, HBD 2, PSA 77.24, QED 0.41
Compound (SMILES): CCOC(=O)COc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@@H](CC)c1ccccc1
InChIKey: RCLLEVTVIPLVMM-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.55, ALogP 5.72, HBA 5, HBD 1, PSA 77.52, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)c1c(OCCN2CCCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: CKOBJKXFKZEPEL-SANMLTNESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 479.62, ALogP 6.26, HBA 4, HBD 1, PSA 54.46, QED 0.31
Compound (SMILES): CC[C@H](NC(=O)c1c(NC(=O)CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: LHMMQMRETANOJC-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 466.59, ALogP 5.28, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)c1c(NC(C)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: YXEHDPNKLSDGAG-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.52, ALogP 5.74, HBA 3, HBD 2, PSA 71.09, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1c(Br)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SEGYHCCGUHTJGG-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 445.36, ALogP 6.55, HBA 2, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): CSc1nc(NCc2cccc(I)c2)c2ncn(C[C@H](O)CO)c2n1
InChIKey: AQADPXZMOSNTQN-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 471.32, ALogP 2.12, HBA 8, HBD 3, PSA 96.09, QED 0.28
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(Sc3ccncc3)nc21
InChIKey: IQIXQKYLZKCEFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 474.33, ALogP 4.13, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): CSc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: NZJYPBRWWQVBBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.27, ALogP 3.3, HBA 6, HBD 1, PSA 55.63, QED 0.41
Compound (SMILES): OC[C@@H](O)Cn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: UXZDLFVKDODWSF-LBPRGKRZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 425.23, ALogP 1.4, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): OCCn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: DNQAXYGECDSJRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 395.2, ALogP 2.04, HBA 6, HBD 2, PSA 75.86, QED 0.65
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: QEIDBIFYNVNTAP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.18, ALogP 2.58, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): COc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: ISRXYCXDEAVHOY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.2, ALogP 2.59, HBA 6, HBD 1, PSA 64.86, QED 0.69
Compound (SMILES): CN(C)c1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: XBNTWQABLLKTFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 408.25, ALogP 2.65, HBA 6, HBD 1, PSA 58.87, QED 0.67
Compound (SMILES): CNc1nc(NCc2cccc(I)c2)c2ncn(C)c2n1
InChIKey: IKLSILSIWVEUSQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.22, ALogP 2.62, HBA 6, HBD 2, PSA 67.66, QED 0.67
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](F)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: OVZAFHPZNKQRQH-BWACUDIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.73, ALogP 3.07, HBA 7, HBD 2, PSA 93.96, QED 0.39
Compound (SMILES): CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIKey: LUAJXYDIXCJGPH-ZYWWQZICSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 760.22
Compound (SMILES): CNC(=O)[C@@H]1CC[C@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)O1
InChIKey: FIIWZBDATTWLSY-QWHCGFSZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.84, ALogP 2.52, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: VCZVXXITTLJVMQ-VEVIJQCQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 606.83, ALogP 2.07, HBA 10, HBD 2, PSA 137.33, QED 0.24
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: PQVDSECTVKDUNC-NVGCLXPQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 553.75, ALogP 3.41, HBA 8, HBD 2, PSA 142.72, QED 0.16
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: HKUMPRPHQWARCG-IQUTYRLHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 570.78, ALogP 2.66, HBA 9, HBD 2, PSA 120.26, QED 0.26
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(N)nc21
InChIKey: CRCODYWJYJOVSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 380.19, ALogP 2.16, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]2OC(=S)O[C@@H]21
InChIKey: PWCUFBYAXYFCHR-IPJQOSJUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 586.8, ALogP 2.41, HBA 10, HBD 2, PSA 112.42, QED 0.26
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: ATOXAERIKXFYQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.62, ALogP 3.23, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CNC(=O)[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
InChIKey: FXEWFFAHNPVFJE-BWACUDIHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 528.74, ALogP 2.09, HBA 8, HBD 3, PSA 114.19, QED 0.34
Compound (SMILES): N#CCCCn1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: APXSDGLADFOEDD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 418.24, ALogP 3.35, HBA 6, HBD 1, PSA 79.42, QED 0.49
Compound (SMILES): Cn1cnc2c(NCc3cccc(I)c3)nc(NN)nc21
InChIKey: KCIGXTVZJWKYGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.21, ALogP 1.87, HBA 7, HBD 3, PSA 93.68, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.O
InChIKey: UOZXFZCKPBJHSZ-FYBPOUACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 527.71, ALogP 4.6, HBA 6, HBD 4, PSA 108.92, QED 0.3
Compound (SMILES): CC/C=C\CCOc1cc(CCc2nc(C)c(CC)s2)nc(NCc2cc(Cl)cc(NC(=O)OC(C)C)c2)c1
InChIKey: DPKOMJNOBBYDOH-HJWRWDBZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]PYY
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 571.19, ALogP 8.15, HBA 7, HBD 2, PSA 85.37, QED 0.15
Compound (SMILES): Nc1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNCC2CCc3ccccc3C2)CC1
InChIKey: PWXNVDVJYGFOJJ-YGQOYYDZSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested for radioligand binding affinity against membranes from COS-7 cells transiently transfected with Neuropeptide Y receptor type 1
Measurement: Ki = 17179 nM (pChEMBL 4.760000228881836)
Descriptors: MW 441.64, ALogP 3.75, HBA 4, HBD 3, PSA 84.22, QED 0.54
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: URMJZNZDTMFUKD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.36, ALogP 3.8, HBA 3, HBD 1, PSA 63.37, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2c(OCC[C@@H]3CCC[C@H](CCCc4ccccc4)N3)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1
InChIKey: MLHPNHRKJDBAIO-UIOOFZCWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.12, ALogP 7.68, HBA 5, HBD 2, PSA 97.26, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: YIXFYBYGKKXNGM-KWQFWETISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)c2ccccc2)ccc1Cl
InChIKey: UVKVPVNVXARBKK-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 368.8, ALogP 1.54, HBA 4, HBD 3, PSA 126.56, QED 0.74
Compound (SMILES): CC[C@H]1CCC[C@@H](CCOc2c(-c3cc(C)cc(C)c3)c(O)nc3cc(Cl)c([N+](=O)[O-])cc23)N1
InChIKey: VJGBHCMLQBBRMD-OALUTQOASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 484, ALogP 6.48, HBA 6, HBD 2, PSA 97.52, QED 0.29
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCC[C@H](C)N2)c1
InChIKey: RYBUHQOIEPFMAP-WMZOPIPTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against binding of rat Gonadotropin-releasing hormone receptor using [125I]buserelin
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.97, ALogP 6.09, HBA 6, HBD 2, PSA 97.52, QED 0.33
Compound (SMILES): N#Cc1cc(CN2CCN(c3ccccc3)CC2)c[nH]1
InChIKey: APOXKSCRLNZDPC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Ability to displace [3H]SCH-23,390 radioligand from bovine Dopamine receptor D1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 266.35, ALogP 2.21, HBA 3, HBD 1, PSA 46.06, QED 0.93
Compound (SMILES): O=C(CCCCCCC(=O)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21
InChIKey: JNAALEZZYYJZPB-FMWQYVROSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against acetylcholinesterase in human erythrocytes
Measurement: IC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 686.98, ALogP 7.59, HBA 6, HBD 2, PSA 83.14, QED 0.13
Compound (SMILES): COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(CNC(=O)N(C)O)c1OCCSc1ccc(Cl)cc1
InChIKey: LZVBMKDVEPGGFK-DQEYMECFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 633.16, ALogP 6.67, HBA 9, HBD 2, PSA 107.95, QED 0.09
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccccc1Br
InChIKey: ADGAICNUKKFKGZ-UIOOFZCWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 705.67, ALogP 8.27, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1cccc(Br)c1
InChIKey: ZIOVOMUSQFZEIB-SVBPBHIXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 705.67, ALogP 8.27, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Br)cc1
InChIKey: KQMVLNJLOLLYRK-SVBPBHIXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 705.67, ALogP 8.27, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)c(Cl)c1
InChIKey: PNTJLCVETNUMNP-SVBPBHIXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 695.66, ALogP 8.81, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1c(F)c(F)cc(F)c1F
InChIKey: QZPUALCFDWLUAX-ZEQRLZLVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 698.73, ALogP 8.06, HBA 9, HBD 2, PSA 107.95, QED 0.04
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccc(Br)cc1
InChIKey: JXOUXYDFQVCNIN-SVBPBHIXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 737.67, ALogP 6.95, HBA 10, HBD 2, PSA 142.09, QED 0.12
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)cc1
InChIKey: JHWCHXXLRPDJJT-SVBPBHIXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 661.22, ALogP 8.16, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): O=C(O)C[C@@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: KWPKVWUWXHGMDP-AZUAARDMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 428.49, ALogP 4.43, HBA 6, HBD 1, PSA 89.49, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIKey: KWPKVWUWXHGMDP-UYAOXDASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibitory activity against Adenosine A1 Receptor using [3H]CHA in rat cortical membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.49, ALogP 4.43, HBA 6, HBD 1, PSA 89.49, QED 0.51
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(OC)cc1
InChIKey: BLBBNYMZJGQSAQ-NSOVKSMOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 656.8, ALogP 7.52, HBA 10, HBD 2, PSA 117.18, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)NCc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCSc1ccc(Cl)cc1
InChIKey: NOMJVKPFWRFJLH-NSOVKSMOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 675.24, ALogP 7.84, HBA 9, HBD 2, PSA 107.95, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: ZERPXBIRFNQGSC-ZEQRLZLVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 730.73, ALogP 6.75, HBA 10, HBD 2, PSA 142.09, QED 0.07
Compound (SMILES): CCCCN(O)C(=O)Nc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCS(=O)(=O)c1ccccc1Br
InChIKey: LVZUZOQDOBUGEF-UIOOFZCWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 737.67, ALogP 6.95, HBA 10, HBD 2, PSA 142.09, QED 0.12
Compound (SMILES): C[C@H]1CN(C[C@H]2C[C@@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-FEWCVYDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1CN(C[C@@H]2C[C@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ZBKMHZDNQWQSNM-MZGVDSNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 335.49, ALogP 4.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CN1Cc2oc(/C=C/C(=O)O)cc2C(c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: VVYXHHKLSQVSJD-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.53, ALogP 5.3, HBA 3, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(o1)CCCC2c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: DOSXLPGCGUQSGK-DTQAZKPQSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoid X receptor alpha (RXRalpha), using 9-cis-[3H]-retinoic acid
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.54, ALogP 6.58, HBA 2, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1
InChIKey: WIVVHNDNAXIGIV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 442.58, ALogP 4.18, HBA 6, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(F)cc1
InChIKey: AZDSYYOXSFTNRY-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 595.51, ALogP 6.21, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(=O)N[C@@H]2CCCCNC2=O)ccc1-c1ccc(Cl)cc1
InChIKey: HSKGUZGJDJTCIJ-HSZRJFAPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: inhibition of [3H]Sar-SP binding to Tachykinin receptor 1 of bovine retina membranes
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 611.97, ALogP 6.72, HBA 3, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1
InChIKey: UHSNGSYVRLIXCX-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 233.24, ALogP 2.93, HBA 2, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1
InChIKey: YNFCEUIZSXIFCE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.28, ALogP 3.1, HBA 2, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): Clc1ncnc2ccsc12
InChIKey: TWTODSLDHCDLDR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 170.62, ALogP 2.34, HBA 3, HBD 0, PSA 25.78, QED 0.57
Compound (SMILES): COc1ccc(COC(=O)[C@@H](CC(=O)OC2CCCC2)NC(=O)OC(C)(C)C)cc1
InChIKey: WNMGDPIPWAQLGI-GOSISDBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.49, ALogP 3.51, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c2ccccc12
InChIKey: VMOOLVSJTUFXQU-RNCAPKPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 524.62, ALogP 3.13, HBA 4, HBD 3, PSA 105.74, QED 0.33
Compound (SMILES): Fc1cccc(CCN2CCN(C[C@@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: ZIULJQIKRKMJNZ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): F[C@H]1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC[C@@H]1NCc1ccccc1C(F)(F)F
InChIKey: XMNHYMRSXOCEGF-ZCYQVOJMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.54, ALogP 4.9, HBA 5, HBD 2, PSA 61.77, QED 0.34
Compound (SMILES): CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
InChIKey: UFYHSHPKWNIZHL-AHWVRZQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.57, ALogP 5.24, HBA 5, HBD 1, PSA 52.98, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
InChIKey: UDCHGILOZYGNHW-AHWVRZQESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-HIFRSBDPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1cccc2c1CC[C@H]1NCCC[C@H]21
InChIKey: RWDHALOKAOEZPC-ZYHUDNBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 203.28, ALogP 2.17, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CC(=O)O[C@@H]1CC2CC1CN2C
InChIKey: QDLIBTCSVUNEMX-AMDVSUOASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1CC2CC1N(Cc1ccccc1)C2
InChIKey: XFDLNDUXOKYOCU-NRXISQOPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.32, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1CC2CC1C[C@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: GVNGZGPVJXWAOP-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 0.423 nM (pChEMBL 9.369999885559082)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: VERXRKORTGMYCE-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M1 transfected with CHO cell
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
InChIKey: KVQQUAFHXCHZOT-DKIIUIKKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 displacement.
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.52, ALogP 4.6, HBA 3, HBD 2, PSA 47.85, QED 0.66
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: UXBPYISKBNGZMG-VXPBITRUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.62, ALogP 5.51, HBA 4, HBD 0, PSA 59.32, QED 0.56
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: BFELQLHLUNQIHL-LDCRUHPQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 253.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.61, ALogP 4.38, HBA 5, HBD 0, PSA 62.56, QED 0.63
Compound (SMILES): COc1ccc([S@@+]([O-])c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: GTJOIOQFIDFYOI-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 103.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 425.59, ALogP 5.09, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): C=C(c1ccc([S@@+]([O-])c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OLZRBZLJTKELRL-SSEXGKCCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity against Muscarinic acetylcholine receptor M1
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 423.62, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CN(C)c1ccc(N2C(=O)C[C@H]3[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: JJJPQHYVLGYMSL-PVHODMMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): CCCN1CC[C@@]2(CC)c3cc(OC)ccc3O[C@H]2C1
InChIKey: BGOUDELNHREMBL-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1ccccc1N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: VXGAMVOEHDRISN-USZFVNFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: LQQGALPXKQVHIU-VVZGZWEYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 645.76, ALogP 4.08, HBA 7, HBD 3, PSA 150.14, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@H]12
InChIKey: ZILYTDLSNXITMI-YIKNKFAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): C[C@@H](c1ccccc1)N1C(=O)C[C@H]2[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: HAHDIJYZOQGECB-JYIOINSGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 573.69, ALogP 4.67, HBA 5, HBD 3, PSA 123.84, QED 0.38
Compound (SMILES): CC[C@H](C)N1c2ncccc2NC(=O)c2cccnc21
InChIKey: WTPGHAXAGHEICW-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.98, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-DEWHWOIVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-NQHQVAJESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 1644.98
Compound (SMILES): CN1C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2F)c2ccccc21
InChIKey: RRZKRPHYMGDLBB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 530.6, ALogP 4.22, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: ZVBLMUFWEBYUFD-GDLZYMKVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 567.76, ALogP 5.58, HBA 4, HBD 2, PSA 71.68, QED 0.29
Compound (SMILES): [2H]C1(c2c(C)noc2C)C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC
InChIKey: KHNYTFYQPKVXKP-QNLPYAOMSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]-PN-200110 binding to Calcium channel in guinea pig heart membrane.
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.4, ALogP 2.65, HBA 7, HBD 1, PSA 90.66, QED 0.82
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@H]1c1ccccc1
InChIKey: IFLWVSHRWAIVQF-JLIMGVALSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity towards metabotropic glutamate receptor mGluR1
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 235.24, ALogP 0.51, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: RMCYKIOWPVOBJX-UHFZAUJKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCC[C@@H]3C(=O)O)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: SMZXYXKZTNLAKY-IFUGULHKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.41, ALogP -1.51, HBA 8, HBD 1, PSA 147.59, QED 0.42
Compound (SMILES): CC1(C)OC[C@@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-MOPGFXCFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: QAECXZXKVURFMR-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The affinity for the Dopamine receptor D2 was assessed by the inhibition of [3H]-spiperone binding in rat striatal membranes in vitro.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 371.28, ALogP 2.68, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C3CCCCC3)nnc12
InChIKey: UKGMHHVMMOSXJJ-HVNZXBJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for their ability to inhibit human renin incubated with human angiotensinogen
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.75, ALogP 5.93, HBA 6, HBD 2, PSA 92.41, QED 0.34
Compound (SMILES): CCOC(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: HQEANUUDGAQVBA-FBIMIBRVSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: Inhibitor concentration against Beta-galactosidase from was Escherichia coli
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.27, ALogP 0.13, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1cc([C@H]2NC[C@@H](O)[C@H]2O)oc1C
InChIKey: JMGMYORMUHCVGM-RAIGVLPGSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibitor concentration against Beta-galactosidase from Bovine liver
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 282.34, ALogP 0.44, HBA 5, HBD 3, PSA 85.94, QED 0.75
Compound (SMILES): Cc1oc([C@@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NC(C)C
InChIKey: VHRUAYMCMAKGDX-ADEWGFFLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitor concentration against alpha-L-Fucosidase from Bovine epididymis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.31, ALogP 0.09, HBA 5, HBD 4, PSA 94.73, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(/C=C\c2ccccc2)cc1
InChIKey: ZIRRBYWLFVUSHK-QXMHVHEDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Fatty acid amide hydrolase inhibitory activity in rat brain membrane using [3H]anandamide as a substrate
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 321.42, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1
InChIKey: FLIOXLIZONFFSH-XMMPIXPASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.6, ALogP 2.84, HBA 7, HBD 2, PSA 105.17, QED 0.4
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C[C@@H](c1ccccc1)C(F)(F)F)N1CCCC1
InChIKey: DDKFVJXTUSAVAA-MUGJNUQGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.49, ALogP 4.5, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): C[C@@H](COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: SRMSQPPXSZMISX-NRFANRHFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-Lipoxygenase activating protein (FLAP) by using [125I]L-691831 as radioligand.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 565.18, ALogP 8.46, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: WWRRFQHCNOJJJP-QPOBTHIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 696.89, ALogP 3.01, HBA 8, HBD 6, PSA 187.85, QED 0.15
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/C=C\c2ccccc2)cc1
InChIKey: OMCCGYMNFCTGMB-JQMLSWRSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.64, ALogP 5.75, HBA 3, HBD 2, PSA 83.47, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MBFPGOMXVAUTEP-FVHBQNEKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 3404.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PSHWUKAXGHEOPB-VLMPYVCESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 3328.68
Compound (SMILES): CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: BKSBSWKRQZCHQR-UYZPKGHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.37, ALogP -0.06, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CC[C@@H](C)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: SNPFQPYAZIIERE-UYZPKGHCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MHXBCXIPENANJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 622.79, ALogP 5.9, HBA 7, HBD 0, PSA 113.3, QED 0.16