lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: IGEYFLCKTFOGCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 480.65, ALogP 5.73, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCC2CCCCC2)c2ccccc2)cc1
InChIKey: WBUVKLBYJIXWCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.73, ALogP 7.57, HBA 2, HBD 0, PSA 23.55, QED 0.39
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: NOBXTXIDJTUPFU-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 569.73, ALogP 4.16, HBA 7, HBD 5, PSA 141.68, QED 0.15
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccncc32)CC1
InChIKey: YIWJZRDFRBCBID-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIKey: VAIVCBYGAFHCOZ-KJMSNTSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 42.46 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.5, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: LOAVCEADDMHICO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 480.65, ALogP 6.12, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): O=C(Nc1nccs1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: XMMKDAKHJMUBOB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 505.69, ALogP 7.07, HBA 4, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CCCN(CCC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: MPHVSAOSKNRUSS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.73, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(C=O)c3ccncc32)CC1
InChIKey: DKDZSMWJHAFAFM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 52.04, QED 0.75
Compound (SMILES): Cc1cnc2c(c1)N=C(N1CCN(C)CC1)c1ccccc1N2
InChIKey: XLWWTPXFRQGJOE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.4, ALogP 2.77, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(F)cc2)cc1)c1ccc(I)cc1
InChIKey: QLHQVTPMIQWMSN-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 570.42, ALogP 3.8, HBA 5, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AYOSEAIEHXRVMB-KHLMYIKTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 994.21, ALogP -2.77, HBA 12, HBD 14, PSA 421.84, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LBTOPPHBIVWGRP-AVTNSMPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1008.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FCCVEVGXEFJWGD-DUGSHLAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 1766 nM (pChEMBL 5.75)
Descriptors: MW 994.21, ALogP -2.81, HBA 12, HBD 13, PSA 413.05, QED 0.02
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: STAOFAVYNCLOCN-DEYFMMSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1008.24
Compound (SMILES): Fc1ccc(-c2nc[nH]c2-c2ccncc2)cc1
InChIKey: MAOSUPNJVJGJEU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory concentration against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.25, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1F
InChIKey: STRAIBOPIVXLQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.35, ALogP 3.78, HBA 5, HBD 3, PSA 106.5, QED 0.5
Compound (SMILES): C=CCN1C2CCC1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(O)c1)C2
InChIKey: CTOJVPYBNUXNKO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 9.58 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.54, ALogP 4.76, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: YLRFCQOZQXIBAB-UKPFUUFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human Androgen receptor expressed in COS-1 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.45, ALogP 3.33, HBA 3, HBD 2, PSA 57.53, QED 0.71
Compound (SMILES): CC(C)N(C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1)C(C)C
InChIKey: SNXWEUBBRHJIEA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 506.73, ALogP 7.62, HBA 2, HBD 0, PSA 23.55, QED 0.31
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(CCc5ccccc5)CC4)c3)cc21
InChIKey: RIJIYYKFIMDTMK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 532.56, ALogP 1.83, HBA 9, HBD 2, PSA 146.71, QED 0.19
Compound (SMILES): C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: XEHXROXXADXCLE-IXOXMDGESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 647.78, ALogP -2.3, HBA 8, HBD 7, PSA 220.93, QED 0.17
Compound (SMILES): C[S+](C)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: DKIDFMJZQCVXSP-TULUPMBKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 533.68, ALogP -0.53, HBA 6, HBD 5, PSA 162.73, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccc(OC)cc2)cc1
InChIKey: JAJSMFLIMIJRDG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 501.07, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.39
Compound (SMILES): COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5C(C)CN(Cc6ccc([N+](=O)[O-])cc6)CC5C)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey: GCIFILZADFJJJZ-NDQWUTJDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 972.1, ALogP 6.59, HBA 17, HBD 6, PSA 263.29, QED 0.04
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: CUBLDHBTEOMICO-DUGSHLAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1039.21
Compound (SMILES): CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: TYPIRBLTBYFROQ-YATXZJLRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1078.37
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: OBMZAQJWOSAVBZ-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 455.58, ALogP 3.02, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CCCCC(CCCC)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: ZRLBFYYYALPPHU-QFJONTTISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 873.07, ALogP 1.74, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)CC(C)C)C(C)C
InChIKey: JGQPGEPONHIXKJ-QFJONTTISA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 873.07, ALogP 1.46, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): CCCC(CCC)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: NILFPYXOCUAFHU-CXGVEPOASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 845.02, ALogP 0.96, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVVIBUHLQIYUEU-LFPYAGEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1603.99
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cn1
InChIKey: TYQULXNTIHTDSG-KRWDZBQOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.43, ALogP 3.34, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): CCCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: ZQEMAUJYJLUEQH-KXYCVNSMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 901.13, ALogP 2.38, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2cccc(OC)c2)cc1
InChIKey: DXFBVAVOOHTEDX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 0.654 nM (pChEMBL 9.180000305175781)
Descriptors: MW 480.65, ALogP 6.12, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Nc1nc(F)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1F
InChIKey: UNIZPJWWWZTLDS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.32, ALogP 4.34, HBA 4, HBD 2, PSA 80.48, QED 0.41
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12
InChIKey: VQGDMQICNRCQEH-ZNSGIYGDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound against human cannabinoid receptor 1 in chinese hamster ovary cells by using radioligand CP-55940
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 439.6, ALogP 3.93, HBA 5, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): COc1cccc2c(C(=O)NC3C(C)(C)[C@@H]4CC[C@@]3(C)C4)c(C)n(CCN3CCOCC3)c12
InChIKey: XWGGGOMMJKYRJR-PDPYFOFASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity of compound against human cannabinoid receptor 1 in chinese hamster ovary cells by using radioligand CP-55940
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.63, ALogP 4.24, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: SUROPEFKPIJNCD-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 584.74, ALogP 3.74, HBA 8, HBD 6, PSA 167.7, QED 0.13
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CNCCCc4ccccc4)c3)cc21
InChIKey: DDKYVNAMEHPVHA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 477.48, ALogP 2.2, HBA 8, HBD 3, PSA 152.26, QED 0.14
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIKey: WETZQYWACQZUCR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 508.66, ALogP 6.53, HBA 4, HBD 0, PSA 42.01, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SAQVQUXKKOEWAI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.63, ALogP 5.81, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2ccc(OC)cc2)cc1
InChIKey: CYZJMSIHNPQBHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 13.48 nM (pChEMBL 7.869999885559082)
Descriptors: MW 472.65, ALogP 6.14, HBA 4, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3)c2ccc(O)cc2)cc1
InChIKey: YFVXEAIWMFQVBV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.53, ALogP 4.59, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: RQXXCFZBIBPJMF-NGTAMTFRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 995.2, ALogP -2.8, HBA 12, HBD 15, PSA 419.88, QED 0.02
Compound (SMILES): CCCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: YTTRJMIYIJHLCA-IQTAHLPASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 887.1, ALogP 1.99, HBA 9, HBD 10, PSA 276.85, QED 0.04
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(COc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: AWIMPECZNODLQB-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 654.67, ALogP 4.81, HBA 10, HBD 3, PSA 140.49, QED 0.14
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2ccc(O)cc2)cc1
InChIKey: RXYINDLSJYTPSX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 8.72 nM (pChEMBL 8.0600004196167)
Descriptors: MW 487.04, ALogP 6.42, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HOQAVGZLYRYHSO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 342.46, ALogP 3.66, HBA 3, HBD 1, PSA 69.96, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1c1ccc(I)cc1
InChIKey: HIEFOCVVJHTIMX-KGLIPLIRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.29, ALogP 3.26, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCCCC4)c3)cc21
InChIKey: COZQTFPEKGKCBV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.42, ALogP 1.46, HBA 8, HBD 2, PSA 143.47, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ALYDWGRDFMLDRH-VORHEVMJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 980.19, ALogP -3.15, HBA 12, HBD 14, PSA 421.84, QED 0.02
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: USDNSHPCUINRQT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 496.67, ALogP 6.98, HBA 2, HBD 0, PSA 23.55, QED 0.34
Compound (SMILES): CCCN1C2CCC1CC(=C(c1ccccc1)c1ccc(C(=O)N(CC)CC)cc1)C2
InChIKey: CLYBTDNNANXCCM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.61, ALogP 6.01, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Nc3cc(Cl)ccc32)CC1
InChIKey: JAKNPEMEUIBACX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.82, ALogP 3.12, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: MMCMKWDIEUZMQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 307.4, ALogP 2.77, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): CCc1ccccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: RIYVWGMNMPBZMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 313.31, ALogP 2.7, HBA 3, HBD 2, PSA 94.91, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CC(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: AEIDXTHWUACBSH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 9643 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.66, ALogP 6.48, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CN1CCN(C2=Nc3cnccc3Nc3ccccc32)CC1
InChIKey: OYSWCNPIGMZDAT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 293.37, ALogP 2.46, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): O=C1O/C(=C\c2ccccc2)c2ccccc21
InChIKey: YRTPZXMEBGTPLM-UVTDQMKNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.24, ALogP 3.36, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCc1cc(CC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: GUTFIONSOPXFFD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.48, ALogP 4.02, HBA 5, HBD 1, PSA 81.54, QED 0.58
Compound (SMILES): Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIKey: QXWNESOGWFJDFR-PBHICJAKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 360.41, ALogP 2.73, HBA 5, HBD 0, PSA 41.49, QED 0.84
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OCCC(C)(C)C)(c2ccccc2)c2ccccc2)n1
InChIKey: PPUGAGCZTJDLOJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.56, ALogP 4.72, HBA 7, HBD 1, PSA 100, QED 0.42
Compound (SMILES): Fc1ccc(-c2nn(-c3c(F)c(F)nc(F)c3F)nc2-c2ccncc2)cc1
InChIKey: DMKVQBIYSDLDIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.29, ALogP 4.09, HBA 5, HBD 0, PSA 56.49, QED 0.39
Compound (SMILES): Nc1nc(N)c(F)c(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1F
InChIKey: SJUWKYBAPVOBAH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.36, ALogP 4.39, HBA 4, HBD 3, PSA 93.61, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2cccs2)c2ccccc2)cc1
InChIKey: CODNVHULVBDCJR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.71, ALogP 6.9, HBA 3, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCC(c5ccccc5)CC4)c3)cc21
InChIKey: DHOYHGUZQYPTFA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 503.52, ALogP 2.85, HBA 8, HBD 2, PSA 143.47, QED 0.22
Compound (SMILES): CN1CCN(C2=Nc3ccccc3N(C=O)c3ncccc32)CC1
InChIKey: IAWYTCDIHYGEQM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 321.38, ALogP 2.02, HBA 5, HBD 0, PSA 52.04, QED 0.75
Compound (SMILES): CN1CCN(C2=Nc3cccnc3N(C)c3ccccc32)CC1
InChIKey: WUASVKNSQAYQRW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 in rat striatal tissue
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.4, ALogP 2.49, HBA 5, HBD 0, PSA 34.97, QED 0.75
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: XTPVBLFDYBIPGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.4, ALogP 2.26, HBA 7, HBD 2, PSA 111, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: SMEALXDSTRDBRR-PZYULXHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 450.63, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=C(O)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3cccc3)cc21
InChIKey: DRXNDLSRCBVINN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.28, ALogP 0.86, HBA 7, HBD 2, PSA 140.23, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCOc2ccccc2)c2ccccc2)cc1
InChIKey: BJUKILPKANSPOY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.68, ALogP 6.68, HBA 3, HBD 0, PSA 32.78, QED 0.33
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(Cc5ccccc5)CC4)c3)cc21
InChIKey: UWBHJOVXAJRYJM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 518.53, ALogP 1.79, HBA 9, HBD 2, PSA 146.71, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZJOPBPNTQRUJNM-BPVGFELESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 478.68, ALogP 6.84, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)Cc1ccn(-c2cc3c(cc2[N+](=O)[O-])[nH]c(=O)c(=O)n3CCC(=O)O)c1
InChIKey: IQVBCMPEVJHLKH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity for human GluR6 expressed in HEK293 cells using [3]H-kainate
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 477.48, ALogP 2.5, HBA 8, HBD 2, PSA 143.47, QED 0.21
Compound (SMILES): Nc1nc(N)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)s2)c1F
InChIKey: GOLMRNFJEMQOKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 399.4, ALogP 4.52, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): Nc1nc(F)c(F)c(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)c1F
InChIKey: UXQCYJLHSATORC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vivo inhibition of ram seminal vesicle Prostaglandin G/H synthase 1 activity by determining PGE-2 by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.31, ALogP 4.6, HBA 5, HBD 1, PSA 77.83, QED 0.41
Compound (SMILES): CCN1C(=O)C(CC)(N2CCN(Cc3ccc(C)cc3)CC2)c2ccccc21
InChIKey: SRKXPLYPSITHJR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.53, ALogP 3.78, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): Cc1ccc(CN2CCN(C3(C)C(=O)N(C)c4ccccc43)CC2)cc1
InChIKey: LUDCCCVLAYHLTE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)(Oc1ccc(SC)cc1)c1ccccc1
InChIKey: RDRXGODJFLFYPJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from CHO cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 470.55, ALogP 4.13, HBA 9, HBD 0, PSA 89, QED 0.32
Compound (SMILES): CCCCOc1ccc(C(C)C(=O)N(C)O)cc1
InChIKey: QRRKPIYJTAXVGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 251.33, ALogP 2.82, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CC(C)Cc1ccc(CCC(=O)N(C)O)cc1
InChIKey: QVLFOJMZUOQDDH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 235.33, ALogP 2.67, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(C)Cc1ccc(C(C)(C)C(=O)N(C)O)cc1
InChIKey: IECXBGMXCLJBKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 249.35, ALogP 3.01, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1
InChIKey: ZFLXSLWPWICHNH-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 669.93, ALogP 5.46, HBA 7, HBD 5, PSA 145.44, QED 0.17
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2cccc(F)c2)c2cccc(F)c2)n1
InChIKey: WAZSLZZZKKHKKE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 446.41, ALogP 3.19, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): Cc1cc(C)c(-c2ccc(C(=O)N(C)O)cc2)c(C)c1
InChIKey: GMSGKDCPRDOWJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against RBL-1 5-LO
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 269.34, ALogP 3.74, HBA 2, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): Cc1cc(C)c(-c2ccc(/C=C/C(=O)N(C)O)cc2)c(C)c1
InChIKey: XNQMVQBEQTXNGV-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.38, ALogP 4.14, HBA 2, HBD 1, PSA 40.54, QED 0.53
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: QQHUSDFMKMTFJA-HBRWQXLPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1022.27
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: ZXAIDFHVAANNKH-WRQFUQGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1008.24
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: KGKKWKUNVUXSTK-ZPRVLUMXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1008.24
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: YPCYGLJCQYXZJX-RHIIWVEJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1008.24
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: PWPNUZUDFFUQTC-AYULBJHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]deltorphin II as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 3.22, HBA 4, HBD 0, PSA 66.69, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(O)c2)cc1
InChIKey: MNBGPJROYSJPEG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 430.59, ALogP 5.54, HBA 3, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIKey: KYFGZGVSIVBTAB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 479.32, ALogP 4.22, HBA 7, HBD 1, PSA 100, QED 0.49
Compound (SMILES): CCN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2ccccc21
InChIKey: MXHNYUJDGHIFRV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 1511 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.95, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: CSWHEDUISARBAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 436.6, ALogP 5.72, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: BABQBPWZRXVDNQ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 472.57, ALogP 2.05, HBA 8, HBD 4, PSA 135.8, QED 0.29
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1cccc(Cl)c1
InChIKey: SQOZVRAOJBSOCO-SOYVZNEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 was determined in rat brain homogenate using 3- arylpropenyl-8-propionyl-DBO derivative (2)
Measurement: Ki = 16.33 nM (pChEMBL 7.789999961853027)
Descriptors: MW 344.89, ALogP 3.97, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc(Cc2nnc(O)c3ccccc23)cc1OC
InChIKey: MZTYHTIOAPBYFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.33, ALogP 2.94, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CCCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: RGXKCMQANRHRCO-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards cannabinoid receptor 1 in rat forebrain membranes.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 342.52, ALogP 6.52, HBA 2, HBD 1, PSA 29.46, QED 0.47
Compound (SMILES): CCCCCCC1CCCc2c1cc1c(c2O)[C@@H]2CC(C)=CC[C@H]2C(C)(C)O1
InChIKey: GAAJNVWIOIOMPO-IPKCRJEZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards Cannabinoid receptor 2 in mouse spleen membranes
Measurement: Ki = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 382.59, ALogP 7.39, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): C[C@@H](N)C(=O)O
InChIKey: QNAYBMKLOCPYGJ-UWTATZPHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 89.09, ALogP -0.58, HBA 2, HBD 2, PSA 63.32, QED 0.45
Compound (SMILES): CNCC(=O)O
InChIKey: FSYKKLYZXJSNPZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT-1
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 89.09, ALogP -0.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=S1(=O)c2ccccc2Oc2cccc(C(O)CO)c21
InChIKey: PKTQHXZCHYIMFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory concentration of compound against monoamine oxidase B
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 292.31, ALogP 1.65, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): CC(O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: ZETFADRORWAXBD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 276.31, ALogP 2.68, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: SMEALXDSTRDBRR-LNZIDBMMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 7.16 nM (pChEMBL 8.140000343322754)
Descriptors: MW 450.63, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): NC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: QHJZNRSKPHVMHF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.57, ALogP 5.46, HBA 2, HBD 1, PSA 46.33, QED 0.57
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(N)nc3)cc2)cc1
InChIKey: REYSXKCQMOFODI-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.6, ALogP 2.6, HBA 7, HBD 4, PSA 126.57, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3cccnc3)cc2)cc1
InChIKey: LWLTZYDRRSELFO-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Evaluated for its agonist activity and the binding affinity against human Beta-1 adrenergic receptor in membranes from chinese hamster ovary cell
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.55, ALogP 2.46, HBA 7, HBD 3, PSA 109.78, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1
InChIKey: HFTDPNTWNMNISE-QSBCZCASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 374.53, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc(Br)cc2-c2ccc(F)cc2)cc1
InChIKey: JVSUFGDPEPHINB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): C[S+]([O-])c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: UIHLRZBEUBLOBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 316.42, ALogP 4.96, HBA 2, HBD 0, PSA 23.06, QED 0.63
Compound (SMILES): CSc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: JDMCOHHLESGGIM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.42, ALogP 5.94, HBA 2, HBD 0, PSA 0, QED 0.54