lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: OJTMLSFMMJZVBH-HAEKHIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.7, ALogP 3.36, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: QIOMPQZQWLOGOE-JUQSBVICSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.73, ALogP 3.75, HBA 6, HBD 5, PSA 154.06, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: QPHBZNSUEDRPBX-TYOPREAOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 642.88, ALogP 5.36, HBA 6, HBD 6, PSA 152.78, QED 0.15
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MIRAMMMXFXHKPC-SFVOSZBNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CCOC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)[C@@H](C)CC
InChIKey: MIRAMMMXFXHKPC-ACXQXYJUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC)[C@@H](C)CC
InChIKey: MIRAMMMXFXHKPC-QPJCPEQFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(N)=O)[C@@H](C)CC
InChIKey: BRTBRESKDDRILO-RVPRXVRWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 500.68, ALogP 2.22, HBA 6, HBD 5, PSA 159.85, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NS(=O)(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ULOCIXFRXPKOGB-LREHCXSPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 716, ALogP 3.59, HBA 7, HBD 5, PSA 151.31, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N(C)CCN(C)C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KSTOBDMSDPHGEE-LREHCXSPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 681.96, ALogP 4.71, HBA 6, HBD 5, PSA 134.24, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCN(C)C
InChIKey: BOSPICWLJZJSAX-FVCDFAAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 611.87, ALogP 3.34, HBA 7, HBD 5, PSA 149.1, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCC(C)C
InChIKey: HFWXMIVGMOQFCK-FVCDFAAQSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 596.85, ALogP 4.44, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC1CCCCC1)[C@@H](C)CC
InChIKey: KOEQMVDCLYAUJM-GGNQWCFRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 596.85, ALogP 4.44, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC(C)C)[C@@H](C)CC
InChIKey: NDYYXVKIFGODKU-RCWCPIMJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 556.79, ALogP 3.51, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12.CC(C)(C)OC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: FHQCDPMVKSEDCX-QJOBRNKESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type B receptor from rat cerebral cortex membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1147.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)[O-])CC(=O)[O-])s1.[Zn+2]
InChIKey: LGWCXRWBAQYKFX-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 717.75, ALogP -4.58, HBA 18, HBD 7, PSA 351.7, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: FFARHRJNWRFQNO-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 701.74, ALogP -2.28, HBA 12, HBD 7, PSA 300.14, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
InChIKey: WGBQLHXVDNAZSW-UHFFFAOYSA-L
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of cloned isozyme, human carbonic anhydrase II
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 729.79, ALogP -2.93, HBA 12, HBD 7, PSA 300.14, QED 0.06
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-KZZRWZIVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 334.35, ALogP -2.45, HBA 8, HBD 6, PSA 162.34, QED 0.35
Compound (SMILES): C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UQSFUQLWOVFBKX-YCRWKWEJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 318.35, ALogP -1.43, HBA 7, HBD 5, PSA 142.11, QED 0.46
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: NSKPGTTUWOXHBF-HKBQPEDESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 706.87, ALogP 3.26, HBA 9, HBD 4, PSA 169.26, QED 0.15
Compound (SMILES): CC1(C(=O)/C=C(\O)c2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIKey: FSHKWBYMYDCHAB-HKWRFOASSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 369.89, ALogP 5.11, HBA 3, HBD 1, PSA 40.54, QED 0.59
Compound (SMILES): O=C(/C=C(\O)c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: IALFUNSVFHBTHD-ZHZULCJRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [3H]spiperone from human dopamine receptor D3 (hD3) receptor stably expressed in HEK293 cells.
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.87, ALogP 4.72, HBA 3, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CC(C)(O)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC3CCC3)c2)cc1
InChIKey: AVXCMHNTBOYIOT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.53, ALogP 5.45, HBA 4, HBD 1, PSA 65.63, QED 0.33
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CCC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: YWUCPUGCBMHGBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 584.49, ALogP 6, HBA 6, HBD 1, PSA 78.52, QED 0.19
Compound (SMILES): [O-][n+]1ccc(CC(c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1
InChIKey: MAPDIHNVSBQMEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro displacement of [35S]-MK- 499 from HEK 293 cells stably transfected with hERG voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)N[n+]2ccc3ccccc3c2)cc1
InChIKey: IYLDFGXTNQSFHI-UHFFFAOYSA-O
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 500.59, ALogP 4.07, HBA 6, HBD 3, PSA 104.07, QED 0.25
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FLEBIYNUTZNISZ-NFJVIFTASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.52, ALogP 4.27, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccncc3)=CC[C@@H]12
InChIKey: MDKFLRXFVIMNBI-VJLLXTKPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccccn3)=CC[C@@H]12
InChIKey: IZUINOWPAPJQQC-IGJOJHROSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.52, ALogP 5.4, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): C[C@@H](Cn1c2ccccc2c2c(N)nc(-c3ccccc3)nc21)c1ccccc1
InChIKey: PGJRTTHHPLVCQW-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.48, ALogP 5.64, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): CC[C@@H]1CNc2cc3oc(=O)cc(C(F)(F)F)c3cc2[C@H]1CC
InChIKey: ABMNASWKARFNAA-ZJUUUORDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cells
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.33, ALogP 4.76, HBA 3, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CC[C@@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
InChIKey: HGHRCZOIYJBGPL-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: In vitro antagonistic activity against human androgen receptor using cotransfection assay in CV-1 cells; Not active.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 311.3, ALogP 4.37, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): O=C(c1cccs1)N(c1c(Cl)cccc1Cl)C1CCN(Cc2ccccc2)CC1
InChIKey: UWAWUASXFCAUES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro affinity for muscarinic M2 receptor.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 445.42, ALogP 6.37, HBA 3, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4(/C=C/C(=O)OCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: FUDAEUIGIJZUAY-UMIRZPQISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effective concentration required for inhibition of Vitamin D3 receptor
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 510.72, ALogP 5.58, HBA 5, HBD 3, PSA 86.99, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)C[C@H](O)[C@@H]2O)C=C[C@H]3[C@H]1C5
InChIKey: CWMQXBPTKBKIND-DIIXXUCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 445.47, ALogP 0.14, HBA 8, HBD 4, PSA 128.92, QED 0.48
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1.O
InChIKey: CHUHEUVYBZLIPW-BOXHHOBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3ncn(C)c3C2=N1.Cl.Cl.O
InChIKey: BEFIXKCXJLXFTR-LSBIWMFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.28, ALogP 0.83, HBA 4, HBD 0, PSA 53.73, QED 0.72
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1.Cl.O
InChIKey: CBIIGYMTSYTSGB-LTCKWSDVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 309.37, ALogP 2.5, HBA 4, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): C[C@H]1CN=C2c3c(ncn3C)N(C)C(=O)N21.Cl.Cl.O
InChIKey: VBWXTQKPXZSEED-GSUNZCPGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): C[C@H](NC(=O)OCCCc1c[nH]cn1)C1CCCCC1.O.O=C(O)/C=C/C(=O)O
InChIKey: RPBNKGQSBDWUSS-IYZSYBCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMPCFRSZTBYZTD-OVOJMXFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): NCCNC(=O)c1c2c(c3c4c(ncnc14)-c1ccccc1C3=O)N[C@H]1CCCC[C@@H]1N2
InChIKey: CRJPMQKAXFYIBJ-GJZGRUSLSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Antagonistic activity against [125I]-Tyr-ovine CRF binding to Corticotropin releasing factor receptor 2 beta
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 428.5, ALogP 2.68, HBA 7, HBD 4, PSA 122.03, QED 0.4
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1nc[nH]n1)c1ccccc1
InChIKey: PQIYRWAQNXZTFQ-PHIIHZIRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 655.83, ALogP 4.9, HBA 7, HBD 5, PSA 153.89, QED 0.14
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1c[nH]nn1)c1ccccc1
InChIKey: CDBGTLWWKFGIKB-UKWUEPKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of CCK-A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 655.83, ALogP 4.9, HBA 7, HBD 5, PSA 153.89, QED 0.14
Compound (SMILES): c1ccc(CCSCc2ccc(-c3ccccc3CCc3nnn[nH]3)cc2)cc1
InChIKey: RAOXWVJENLEGBP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity at human Prostanoid EP2 receptor.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.55, ALogP 5.13, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]1)c1ccccc1
InChIKey: YVEBPEWSUNJAFH-WOFUMCRMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 671.82, ALogP 4.2, HBA 7, HBD 6, PSA 173.86, QED 0.12
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)Cc1cc(O)no1)c1ccccc1
InChIKey: PKBVDPGCTMEGDI-LCPBDYDYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of CCK-A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 639.75, ALogP 4.93, HBA 7, HBD 5, PSA 158.58, QED 0.16
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[nH]c1=S)c1ccccc1
InChIKey: PRUDWFVDSIXFLP-PHIIHZIRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of CCK-A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 670.84, ALogP 4.73, HBA 8, HBD 5, PSA 158.82, QED 0.14
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)C[S+]([O-])c1nc[nH]n1)c1ccccc1
InChIKey: JILKZSTWWVEMSZ-IVAKPISZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of CCK-A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 671.82, ALogP 3.92, HBA 7, HBD 5, PSA 176.95, QED 0.14
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DBFQHWKOYLSNEU-LSCFUAHRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor in rat striatal membranes b displacement of [3H]-CGS- 21680
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.41, ALogP -0.33, HBA 10, HBD 5, PSA 151.57, QED 0.38
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCS(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: JBMIYNKWSXTQIH-ODTYTMEJSA-M
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for inhibition of cholecystokinin type A receptor by displacing [125I]bolton hunter CCK-8 radioligand in the rat pancreas
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 650.8, ALogP 4.27, HBA 6, HBD 5, PSA 166.69, QED 0.18
Compound (SMILES): Cc1cccc(OCCCCCCN2CCN(C)CC2)c1-n1c(C)nnc1-c1ccc(-c2ccccc2)cc1
InChIKey: WYFKUBJWMBRINL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]AVP as radioligand
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 523.73, ALogP 6.4, HBA 6, HBD 0, PSA 46.42, QED 0.21
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C#Cc1ccccc1
InChIKey: BFWIGOWQBVQBSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.39, ALogP 2.54, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCN4CCOCC4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: YYERVMPUPRTTKH-PJCXANEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 494.77, ALogP 4.44, HBA 5, HBD 0, PSA 22.19, QED 0.58
Compound (SMILES): CCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H](C(C)C)CC4)CC3)[C@@H]2C1
InChIKey: ONYGZRIZWMUUQZ-WTVRZORLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 437.72, ALogP 5.9, HBA 3, HBD 0, PSA 9.72, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: HNBRTZHHUJBJPW-XHMHJBHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.73, ALogP 6.3, HBA 3, HBD 0, PSA 9.72, QED 0.51
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CNC[C@@H]2CN3c2ccccc2)CC1
InChIKey: BTSZJCYVNKFSMU-PIATZUFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.61, ALogP 4.39, HBA 3, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(C)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: TWXXTQVPYDAIBV-AGDMDRQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 395.64, ALogP 4.73, HBA 3, HBD 0, PSA 9.72, QED 0.73
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CC4CC4)C[C@@H]2CN3c2ccc(F)cc2)CC1
InChIKey: IRIUYLHUDMRBPG-WXGXSRQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 453.69, ALogP 5.65, HBA 3, HBD 0, PSA 9.72, QED 0.57
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(c4ccccc4)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: LOBZSQQIHVCMDO-MEUHNNDBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 457.71, ALogP 6.31, HBA 3, HBD 0, PSA 9.72, QED 0.53
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1
InChIKey: PHEREHWNPUIWHS-QJXQVQFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of DAMGO binding to human Opioid receptor mu 1
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 425.66, ALogP 4.1, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1O
InChIKey: TXGBFMUJGCQMKI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 308.21, ALogP 2.03, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5ccccc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: OUZJKCQKRYTCEF-AMDXRBSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.58, ALogP 5.64, HBA 3, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)ccn32)n(C)c1=O
InChIKey: BOHJHVXMLMSZAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 468.95, ALogP 1.17, HBA 10, HBD 1, PSA 92.7, QED 0.47
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cccc5occc45)C[C@@H]3C)cccc2[nH]1
InChIKey: DUUXVHJVUBCPDT-ZCNNSNEGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 418.54, ALogP 5.23, HBA 4, HBD 2, PSA 61.63, QED 0.45
Compound (SMILES): COc1cccc2ccc([C@@H]3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)[C@@H](C)C3)cc12
InChIKey: GXYLYZLWZZBREO-ZTCOLXNVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 458.6, ALogP 5.65, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5ccoc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: HFEAGUBAIYKXAC-BWAGFHJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 418.54, ALogP 5.23, HBA 4, HBD 2, PSA 61.63, QED 0.45
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5c(C)csc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: PXNVVRKULLMJLQ-NNWRFLSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5scc(C)c5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: QNRJDGABFBSZCM-NNWRFLSQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 448.63, ALogP 6.01, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4cccc5ccsc45)C[C@@H]3C)cccc2[nH]1
InChIKey: UUKAZYSPDRJOMA-TYPHKJRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 9.24 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CC[C@@H](c4ccc5ccsc5c4)C[C@@H]3C)cccc2[nH]1
InChIKey: HUYCOYHIJGTDIA-BWAGFHJFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at 5-HT reuptake site labeled with [3H]paroxetine
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 434.61, ALogP 5.7, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: OHTZVVBDXMSRNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.85, ALogP 1.93, HBA 10, HBD 1, PSA 92.7, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: QBQLALHPBJWYAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 464.53, ALogP 0.52, HBA 11, HBD 1, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1
InChIKey: MRQQSBLXMAXDIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 543.43, ALogP 1.29, HBA 11, HBD 1, PSA 101.93, QED 0.39
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: PXZWTBDFTVDUSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 513.4, ALogP 1.28, HBA 10, HBD 1, PSA 92.7, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIKey: TXNYNUGLNPQHPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Ability to bind to central serotonin 5-hydroxytryptamine 2A receptor in vitro in cortex of the rat brain using [3H]ketanserin radioligand
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.5, ALogP 0.51, HBA 10, HBD 1, PSA 92.7, QED 0.49
Compound (SMILES): Cc1c(C(=O)N[C@@H](C)CO)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GERDYTNXUBOSJO-NSHDSACASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]- SR-141716 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 438.74, ALogP 4.92, HBA 4, HBD 2, PSA 67.15, QED 0.59
Compound (SMILES): C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1
InChIKey: DTYAFBJXWWLRMA-HJPURHCSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Tested for binding affinity against recombinant human Alpha-1B adrenergic receptor using [125I]HEAT in competition binding assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.51, ALogP 4.97, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COC[C@@H]1CCCN1C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHVQWSMLJGXEQH-CWWFIGIMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 2921 nM (pChEMBL 5.53000020980835)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): COC[C@@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHVQWSMLJGXEQH-BFSLETRISA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay
Measurement: IC50 = 1912 nM (pChEMBL 5.71999979019165)
Descriptors: MW 496.41, ALogP 4.74, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): CNC[C@@H]1C[C@H]2c3ccccc3Cc3ccccc3[C@@H]2O1
InChIKey: RUKTXHCGSFMYLO-SNRMKQJTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Ability to displace [3H]- mesulergine from human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.38, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cl.Cl.Fc1ccc(C2CC(N3CCN(CCN4CCCNC4=S)CC3)c3ccc(Cl)cc32)cc1
InChIKey: HITOPRXUEPZWGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 473.06, ALogP 4.66, HBA 4, HBD 1, PSA 22.08, QED 0.64
Compound (SMILES): N=C(N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: YSIUMFNOOTZOEV-KFDULEKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity on HEK293 cells transiently transfected with plasmids encoding the rat Opioid receptor mu 1
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.62, ALogP 2.6, HBA 5, HBD 6, PSA 130.62, QED 0.24
Compound (SMILES): N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FKUYTFLABOWAOR-NZHOUOPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 485.59, ALogP 2.56, HBA 5, HBD 6, PSA 130.62, QED 0.25
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccc(Cl)cc2)CC1.Cl.Cl
InChIKey: VVNWKMPTWJQCTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperidol displacement.
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 399.97, ALogP 4.14, HBA 4, HBD 1, PSA 27.74, QED 0.79
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCc3nnc(CC(=O)O)n3-c3ccccc32)n1
InChIKey: AVUMTAXWDOUGCR-BVAGGSTKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 500.52, ALogP 2.18, HBA 9, HBD 3, PSA 152.35, QED 0.34
Compound (SMILES): C[C@@H](N)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: UIAOKSZMJZKWSO-MRVPVSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): CCN(C(C)C)[C@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: HHGVGUFLXPKXPZ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 304.43, ALogP 2.86, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)NC(=O)c1cccc2c1C[C@@H](NC(C)C)CO2
InChIKey: CYHFTDWWMJQUST-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 2.13, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DRUWRKDQVHKKLD-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.47
Compound (SMILES): NC(=O)c1cccc2c1C[C@@H](N)CO2
InChIKey: BSIXOZMGFYGXST-ZCFIWIBFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin from rat cortex
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 192.22, ALogP 0.05, HBA 3, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@@H]1C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O1)OC2
InChIKey: FYTFCQRUFXWTCM-CHHDJUKQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.35, ALogP 3.08, HBA 10, HBD 1, PSA 123.61, QED 0.62
Compound (SMILES): O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)C[C@H]1/C=C/Br
InChIKey: QNJYJMLWACCWSM-LUPMCJDJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.34, ALogP 3.94, HBA 8, HBD 2, PSA 123.63, QED 0.49
Compound (SMILES): CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-]
InChIKey: BYZYTRSYQSXYLC-OVLDUAHDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of 10e-9 M aldosterone activity in CV-1 cells expressing mineralocorticoid receptor
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.48, ALogP 3.57, HBA 3, HBD 0, PSA 87.61, QED 0.43
Compound (SMILES): C[C@@H](O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C(=O)C=[N+]=[N-]
InChIKey: WKVYZSVMKCPHFE-RXCYGMCJSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of 10e-9 M aldosterone activity in CV-1 cells expressing mineralocorticoid receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.49, ALogP 3.37, HBA 3, HBD 1, PSA 90.77, QED 0.47
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: AAPPTVQRFKMVTR-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine Prostaglandin G/H synthase 1 (44 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 442.9, ALogP 3.52, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)C(CS)Cc1ccc(-c2ccccc2)cc1
InChIKey: FTZIHGUFMWZVIM-DJHGOXGWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.62, ALogP 3.92, HBA 4, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(C[C@H]2CC3CCC2C3)CC1
InChIKey: LJPUZFQIXKYVEE-LEOMRAHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 on CHO cell membranes was determined by [3H]DAMGO displacement.
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 324.47, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1
InChIKey: VQXLUBCLKVWIJN-VAWYXSNFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 341.41, ALogP 3.2, HBA 5, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@@H]1c1ccc2ccccc2c1
InChIKey: MMQIRPMTFUSCNV-QAZKEQNZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.39, ALogP 4.53, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)C[C@@H]2CCCN3CCCCC23)c2ccccc21
InChIKey: HCDKOXNCGOEUPF-UCFFOFKASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): O=C1c2ccccc2-n2c(nc3cccnc32)CN1C[C@@H]1CCCN2CCCC[C@H]12
InChIKey: GRHLUCFHEZMWMY-FXAWDEMLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 401.51, ALogP 3.64, HBA 5, HBD 0, PSA 54.26, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OC[C@H](O)CO)[C@H]1C#Cc1ccccc1
InChIKey: WNHTXFKIIFAXOV-KVMWSYRPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.51, ALogP 3.24, HBA 7, HBD 3, PSA 108.58, QED 0.33
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: LZZBODFOSOSLCF-NRFANRHFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human Histamine H2 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.56, ALogP 2.97, HBA 6, HBD 1, PSA 99.5, QED 0.44
Compound (SMILES): C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: VOSJYQCPCAXSLK-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity of human cortical histamine H1 receptor
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 336.44, ALogP 3.45, HBA 4, HBD 1, PSA 56.49, QED 0.82
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@@H]1C(=O)N[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(C)C
InChIKey: FRYOMSQSMMVAIX-VCLLDZPSSA-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 tissue
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 507.68, ALogP 3.81, HBA 5, HBD 3, PSA 93.11, QED 0.55
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1
InChIKey: LJPJZWBRUZUDAA-BZPPDAAYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.66, ALogP 4.03, HBA 5, HBD 4, PSA 67.76, QED 0.51
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C(=O)CN(C)C
InChIKey: MPJMHWQKYUWWPT-UNHBOTDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki > 3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 550.74, ALogP 3.35, HBA 6, HBD 3, PSA 96.35, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-PDJOKWROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: XJXBTXINGWHTHD-RJCAOGMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.5, ALogP 0.68, HBA 5, HBD 5, PSA 141.75, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: LBZSRDGYAIZTDL-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.85, ALogP 4.12, HBA 3, HBD 0, PSA 29.54, QED 0.78