lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LYLNGAGMHRAPQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 330.43, ALogP 3.05, HBA 4, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SIBGGDCAIVTUSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 1.73, HBA 5, HBD 0, PSA 85.35, QED 0.61
Compound (SMILES): Cc1cccnc1NC(=O)NC1=NC(=O)CN1C
InChIKey: HBHUUTCZSGHMQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from mGlu5 receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 247.26, ALogP 0.34, HBA 4, HBD 2, PSA 86.69, QED 0.75
Compound (SMILES): CC1C(=O)N=C(NC(=O)Nc2cccc(Cl)c2)N1C
InChIKey: XUXNAXLIKFSAFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 280.72, ALogP 1.68, HBA 3, HBD 2, PSA 73.8, QED 0.82
Compound (SMILES): CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YHYBBOPOIUAVHY-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 635.25, ALogP 5.5, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): C[C@@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RYHYHUEASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccccn3)cnc2n1
InChIKey: UBZQMNGVBPUKCE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCN(c4ccccc4)C(=O)C3)CC2)C1=O
InChIKey: PFUQNLIPHWCBSH-HYWAIOAGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 643.67, ALogP 7.4, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCN(c4ccccc4Cl)C(=O)C3)CC2)C1=O
InChIKey: CFYBVDVOACRIMX-BKHKPIFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 678.12, ALogP 8.05, HBA 3, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): Clc1ccc(C(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: UBYSUZKGOKVEIR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.78, ALogP 4.66, HBA 2, HBD 1, PSA 33.61, QED 0.59
Compound (SMILES): O=C1CN([C@H]2CC[C@](c3ccccc3)(N3CCCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)CC2)CCN1c1ccccc1
InChIKey: AKDFSCPPNYDWHG-LGBGJOJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 6529 nM (pChEMBL 5.179999828338623)
Descriptors: MW 643.67, ALogP 7.62, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cccc(Br)n3)cnc2n1
InChIKey: KMGQMDWTLIZLHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 343.11, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: QIWRIQRYIRGJCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 332.21, ALogP 3.83, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CC(C)C(C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: PGEHWARSJOJQJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 402.4, ALogP 2.98, HBA 7, HBD 0, PSA 97.87, QED 0.76
Compound (SMILES): CC(C)COc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: NKDFPLNARYURRT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 2.6, HBA 7, HBD 0, PSA 97.87, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOHBLZKJZRMREF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 425.41, ALogP 3.46, HBA 9, HBD 2, PSA 128.06, QED 0.44
Compound (SMILES): O=C1N([C@]2(c3ccccc3)CC[C@@H](N3CCC4(CCOC4)CC3)CC2)CCC1(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AHLGRBHVXQDOCE-WDIKFCQJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 610.64, ALogP 6.48, HBA 4, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCC4(CCOC4)CC3)CC2)C1=O
InChIKey: JZEQFVDLSUHIOP-WUTOFTNFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 608.67, ALogP 7.55, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): Cc1cccc(Oc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c1C
InChIKey: SYIHWPGCZMLNGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.42, ALogP 3.97, HBA 7, HBD 0, PSA 97.87, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SC2CCCCC2)nc1
InChIKey: BQAGXIZKSAIUDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.48, ALogP 3.99, HBA 7, HBD 0, PSA 88.64, QED 0.73
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n3nc(-c4ccco4)nc23)n1
InChIKey: NQZFCYATTXZYSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+]([O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FOGWWSYFICDSNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SRNYNTJDFPPRNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-TYPHKJRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(N)C3)ncn2)s1
InChIKey: FHVQNINHKOYUII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 287.35, ALogP 1.09, HBA 8, HBD 2, PSA 103.75, QED 0.87
Compound (SMILES): NC(CCSCc1cccc(Cl)c1)C(=O)O
InChIKey: CHLGWHKXVGUGBH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.76, ALogP 2.38, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): NC(CCSCc1ccc(Cl)cc1)C(=O)O
InChIKey: ALRMSMDJCRNGNM-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 259.76, ALogP 2.38, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CCCCC#Cc1nc(NC(=O)Nc2ccc(OC)cc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: AOGVIQYJUIIKMJ-UGCAPWQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 537.58, ALogP 1.78, HBA 10, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): NC(CCSCc1cccc(F)c1)C(=O)O
InChIKey: BWUFBZIPJLPDQV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 243.3, ALogP 1.86, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): Cc1ccccc1CSCCC(N)C(=O)O
InChIKey: FWEMQWXSSVUTGP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 239.34, ALogP 2.03, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): COc1ccccc1CSCCC(N)C(=O)O
InChIKey: OCNLPBAJIIKAGX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 255.34, ALogP 1.73, HBA 4, HBD 2, PSA 72.55, QED 0.73
Compound (SMILES): COc1cccc(CSCCC(N)C(=O)O)c1
InChIKey: WAUOPBRKRQFQTA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 255.34, ALogP 1.73, HBA 4, HBD 2, PSA 72.55, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LQABHXVNHYSTHF-NBCVKUGOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 557.57, ALogP 1.63, HBA 10, HBD 5, PSA 172.75, QED 0.22
Compound (SMILES): NC(CCSCc1ccccc1Br)C(=O)O
InChIKey: MWUVRUMWNBKYCW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 304.21, ALogP 2.48, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1cccc(Br)c1)C(=O)O
InChIKey: NFPJCMSYLUNWCI-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.21, ALogP 2.48, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccc(Br)cc1)C(=O)O
InChIKey: XUFONRLUGMPMHQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 304.21, ALogP 2.48, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): CCC(Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1)C(C)C
InChIKey: HKUOXHVCALNLKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 3.37, HBA 7, HBD 0, PSA 97.87, QED 0.72
Compound (SMILES): C=C1CCC(COc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1
InChIKey: CRFJGLZDKLXKNV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 440.45, ALogP 3.69, HBA 7, HBD 0, PSA 97.87, QED 0.66
Compound (SMILES): NC(CCSCc1ccc(Cl)c(Cl)c1Cl)C(=O)O
InChIKey: FTFTWVIFFSIXMK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 328.65, ALogP 3.68, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): NC(CCSCc1cc(Cl)ccc1Cl)C(=O)O
InChIKey: TYFOZYAERVGDAT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: FCRWKMQNOHHYCO-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: CLPWTUZDSOPCKQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCCC2)nc1
InChIKey: TXJYDKCNLUJSIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.41, ALogP 3.13, HBA 7, HBD 0, PSA 97.87, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CC=CCC2)nc1
InChIKey: BDODGDFYHZQSJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.42, ALogP 3.3, HBA 7, HBD 0, PSA 97.87, QED 0.68
Compound (SMILES): COc1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: XGMPKZHPHLEVGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: AZLLXOVNVMQRNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ccn3)cnc2n1
InChIKey: NPMPSLSQLVNXQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 298.65, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WXCRCHQGSPOSLF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): CCC(C)Sc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: WUZXVPHRMQGZGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.44, ALogP 3.45, HBA 7, HBD 0, PSA 88.64, QED 0.71
Compound (SMILES): CCCCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: MCVAIMLHFQBBDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.47, ALogP 3.84, HBA 7, HBD 0, PSA 88.64, QED 0.5
Compound (SMILES): CC(C)CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: LAUZMBZMCRJAHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.49, ALogP 4.09, HBA 7, HBD 0, PSA 88.64, QED 0.48
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ncn3)cnc2n1
InChIKey: XKPNKSWJZIWBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccnc(Cl)n3)cnc2n1
InChIKey: KVTRKSLNWMZSSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: LVEKKKOEMDTYBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.41, ALogP 3.06, HBA 7, HBD 0, PSA 88.64, QED 0.73
Compound (SMILES): CCOCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: DBNAJPGKFUTYCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.44, ALogP 2.69, HBA 8, HBD 0, PSA 97.87, QED 0.5
Compound (SMILES): CC1CCCCC1Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: QPOBNGHUYRNRMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibition of COX1 by canine whole blood assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.44, ALogP 3.52, HBA 7, HBD 0, PSA 97.87, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)s1)N1CCOCC1
InChIKey: YFCCWAXNQQJRSJ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 464.61, ALogP 1.52, HBA 8, HBD 0, PSA 93.22, QED 0.67
Compound (SMILES): CCOC(=O)c1c2cc(OCC(=O)NCc3ccco3)ccc2n2ccccc12
InChIKey: QRHRTAGOCOHYIC-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 392.41, ALogP 3.56, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): COC(=O)c1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: SXCQDTVDTJGKTQ-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 457.96, ALogP 2.13, HBA 7, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(OC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VPFWEOMLKRXUAC-LDNFRZNASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.43, ALogP -0.16, HBA 10, HBD 4, PSA 160.72, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNYDMFMNLHBJHR-SSHHRWTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 446.85, ALogP 0.49, HBA 9, HBD 4, PSA 151.49, QED 0.44
Compound (SMILES): N=C(CS(=O)(=O)Cc1ccc(F)cc1)NOC(=O)c1cccs1
InChIKey: RUMSLDGPFZBODA-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.4, ALogP 2.14, HBA 6, HBD 2, PSA 96.32, QED 0.49
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)NN/C=N\OCc1c(F)cccc1Cl
InChIKey: KOXRXLHBQOFMGP-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 403.81, ALogP 1.91, HBA 7, HBD 2, PSA 106.32, QED 0.34
Compound (SMILES): O=C(CCSSCCC(=O)NCc1ccccc1)NCc1ccccc1
InChIKey: WDYNEKRHRSXPNT-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 388.56, ALogP 3.78, HBA 4, HBD 2, PSA 58.2, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: FMEDEMQOSFQPTG-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 451.57, ALogP 2.08, HBA 5, HBD 2, PSA 112.65, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](CCN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: LBZCFIOVPDHQQT-JCOPYZAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.6, ALogP 6.02, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): O=C(CSc1nnc(O)n1Cc1ccco1)c1ccc2c(c1)OCCO2
InChIKey: LLRSZRHGSLZKLH-UHFFFAOYSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.39, ALogP 2.37, HBA 9, HBD 1, PSA 99.61, QED 0.52
Compound (SMILES): Cc1csc(Cn2nc(CC(=O)N/N=C/c3ccccc3)c3ccccc3c2=O)n1
InChIKey: KFIJFZHEMIDUOS-FSJBWODESA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NBA7
Assay: Inhibition of falcipain3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.49, ALogP 2.9, HBA 7, HBD 1, PSA 89.24, QED 0.39
Compound (SMILES): OC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: CENZGTCQQFNTFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.41, ALogP 3.17, HBA 6, HBD 2, PSA 75.86, QED 0.56
Compound (SMILES): OC(Cn1ncc2c(NCCc3ccccc3)ncnc21)c1ccccc1
InChIKey: MWGRSUFXCMYXGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.43, ALogP 3.21, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RMHGHWPCCLKLAE-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 431.41, ALogP -0.5, HBA 10, HBD 5, PSA 176.66, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.O[C@H](CCN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: JNVMCWLQXGNYMA-LNLSOMNWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.58, ALogP 6.3, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: IIJWLNNXJHIKND-CVJKZBOTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 10.03 nM (pChEMBL 8)
Descriptors: MW 642.64, ALogP -1.59, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CCN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: VZQGPGKNQGUJMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 280.72, ALogP 1.68, HBA 3, HBD 2, PSA 73.8, QED 0.87
Compound (SMILES): CCN1C(NC(=O)Nc2cccc(Cl)c2)=NC(=O)C1C
InChIKey: FAUBEMSRYCHMOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 294.74, ALogP 2.07, HBA 3, HBD 2, PSA 73.8, QED 0.88
Compound (SMILES): CCCCN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: NJCSMMJSWMRKTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 308.77, ALogP 2.46, HBA 3, HBD 2, PSA 73.8, QED 0.9
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCC)NC1=O
InChIKey: TYFFXNLNRYRUAU-LFSOJSGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 894.09, ALogP 1.73, HBA 8, HBD 10, PSA 297.88, QED 0.05
Compound (SMILES): C=CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: YZRNUMHABGDGTN-DNLWUEFJSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of [3H]glucose uptake at Plasmodium falciparum HT expressed in Xenopus laevis oocytes
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.44, ALogP 1.11, HBA 6, HBD 4, PSA 99.38, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)NC2=NC(=O)C(c3ccccc3)N2C)c1
InChIKey: SQOAMFJWMWCWLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5d in rat brain membrane
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.69, HBA 3, HBD 2, PSA 73.8, QED 0.89
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCCC(N)CC3)ncn2)s1
InChIKey: BYTKHJNOVNKMAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.41, ALogP 1.87, HBA 8, HBD 2, PSA 103.75, QED 0.89
Compound (SMILES): CC(=O)N1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIKey: YXOCOTDGBVGRJE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 329.39, ALogP 1.22, HBA 8, HBD 1, PSA 98.04, QED 0.9
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CCC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: KPAXZSMXFNRRAR-ROJLCIKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 647.26, ALogP 5.65, HBA 5, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCNCC3)ncn2)s1
InChIKey: LTSAIVCADIPFKF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 287.35, ALogP 0.96, HBA 8, HBD 2, PSA 89.76, QED 0.87
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIKey: UYEYNHCPISOKRO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 301.38, ALogP 1.3, HBA 8, HBD 1, PSA 80.97, QED 0.91
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(N)CC3)ncn2)s1
InChIKey: SRVPEOQKKLYQNV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR expressed in HEK293 cells by KDR autophosphorylation assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 301.38, ALogP 1.48, HBA 8, HBD 2, PSA 103.75, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@](Cc2ccccc2)(C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UVOUWFPJSKSTMI-YNJMIAMQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 690.68, ALogP -0.79, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-YXMHAFABSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: ZIKRFHYQHLHVCP-HSPZZYPGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 859.99, ALogP -0.75, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O
InChIKey: VKDMHINLWUJYEZ-XBWXEZBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 896.02, ALogP 0.01, HBA 9, HBD 11, PSA 335.18, QED 0.05
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YACKIGOZMDPOIL-CMOPHAJESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-.
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 587.59, ALogP 1.32, HBA 11, HBD 6, PSA 192.98, QED 0.17
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@](CC(=O)O)(C(F)(F)F)NCCNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DOBAGVTXMCAPCK-TZHNIEJDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Displacement of [125I]echistatin from AlphaV-beta-5 integrin receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 628.65, ALogP -1.11, HBA 7, HBD 8, PSA 230.13, QED 0.09
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: AKNCBPIMUGVGES-IPLXUGDNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 827.99, ALogP -0.11, HBA 8, HBD 9, PSA 289.09, QED 0.07
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: AYKQERUAGGPJLP-WYLITWLFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 918.07, ALogP 0.5, HBA 9, HBD 11, PSA 326.56, QED 0.04
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: PAILFUNFWZLMMN-BWBQVKFQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 910.05, ALogP 0.4, HBA 9, HBD 11, PSA 335.18, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZICGXQSIIFWORG-XXDIXCCXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1243.77
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: RENVITLQVBEFDT-MZQFDOALSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Activity at rat IP3 type 1 receptor expressed in DT40 cell assessed as calcium ion mobilization
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 669.32, ALogP -3.8, HBA 17, HBD 10, PSA 358.28, QED 0.1
Compound (SMILES): Cc1ccc([S+]([O-])c2ccccc2CN(C)C)c(N)c1
InChIKey: BXVHYBOSHLZFER-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 288.42, ALogP 2.81, HBA 3, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: RNMRQCPIALKVBK-HSPZZYPGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 859, ALogP -1.35, HBA 9, HBD 11, PSA 340.97, QED 0.05
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QQCJWXXVYXUARZ-ZPRVLUMXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R transfected in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 878.05, ALogP 1.04, HBA 8, HBD 9, PSA 289.09, QED 0.06
Compound (SMILES): O=C(CCC(=O)N1CCCCC1)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIKey: OZAFISSWLZQMIS-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.37, ALogP 0.87, HBA 5, HBD 2, PSA 112.65, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccccc2CN(C)C)c(N)c1
InChIKey: GRHZPOKPBBOJOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 304.42, ALogP 2.47, HBA 4, HBD 1, PSA 63.4, QED 0.88
Compound (SMILES): Nc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: IKBMSEBMUSHLHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.47, ALogP 3.66, HBA 5, HBD 1, PSA 64.15, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O
InChIKey: DZRXMQMULMXHKQ-GDYSDZBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1090.2
Compound (SMILES): CN1CCN(c2cccc(C(=O)c3cnn(-c4ccc(F)cc4)c3N)c2)CC1
InChIKey: SBVLOVCZMGZLBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.44, ALogP 2.58, HBA 6, HBD 1, PSA 67.39, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2cccc(CCC3(O)CCCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: BSNOOUBZAZNTTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.46, ALogP 4.06, HBA 5, HBD 2, PSA 81.14, QED 0.62
Compound (SMILES): Nc1c(C(=O)c2cccc(CCO)c2)cnn1-c1ccc(F)cc1
InChIKey: YNQCAQKAWQPMQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.34, ALogP 2.36, HBA 5, HBD 2, PSA 81.14, QED 0.71
Compound (SMILES): Nc1c(C(=O)c2cccc(CCS(N)(=O)=O)c2)cnn1-c1ccc(F)cc1
InChIKey: PUBQBMIAESKDQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 388.42, ALogP 1.66, HBA 6, HBD 2, PSA 121.07, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(C(C)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MDGCYCQCRVUEGF-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 469.46, ALogP 0.43, HBA 10, HBD 5, PSA 180.59, QED 0.32
Compound (SMILES): CS(=O)(=O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: FAOCNBXKNCERRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 387.44, ALogP 2.41, HBA 6, HBD 1, PSA 95.05, QED 0.66
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cnn1-c1cccc(F)c1
InChIKey: GGGHLTUJORAMEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Displacement of [33P] ATP from human recombinant active p38alpha
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 281.29, ALogP 2.82, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): Nc1c(C(=O)c2cccc(C#CCN3CCOCC3)c2)cnn1-c1ccc(F)cc1
InChIKey: ZLWMWZFWHRGJNK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.45, ALogP 2.51, HBA 6, HBD 1, PSA 73.38, QED 0.53
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QBLSLPHSICILCF-SSHHRWTQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.41, ALogP -0.17, HBA 9, HBD 4, PSA 151.49, QED 0.45
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PNPZPGXLWMXQMG-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1793 nM (pChEMBL 5.75)
Descriptors: MW 441.45, ALogP -0.1, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): Cc1cc2nc(C(=O)O)ccc2c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: QFHPGLKTTMRBBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human TR-beta-1 by radioligand binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.4, ALogP 5.17, HBA 4, HBD 2, PSA 79.65, QED 0.68
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N(C(=O)Nc4ccc([N+](=O)[O-])cc4)C(=O)Nc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JMUWJCGJJPZQEP-CMCWBKRRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 636.54, ALogP 1.67, HBA 14, HBD 5, PSA 270.11, QED 0.14
Compound (SMILES): CC(C)(O)CCc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIKey: VYZNEDVUQBPGQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.42, ALogP 3.53, HBA 5, HBD 2, PSA 81.14, QED 0.65
Compound (SMILES): Nc1c(C(=O)c2cccc(C(O)CO)c2)cnn1-c1ccc(F)cc1
InChIKey: NETMPCVQLSKQCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-induced TNFalpha production in THP1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 341.34, ALogP 1.85, HBA 6, HBD 3, PSA 101.37, QED 0.61
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YDKMYXRWFMGMSJ-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680.
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 506.5, ALogP -1.13, HBA 11, HBD 6, PSA 223.68, QED 0.24
Compound (SMILES): O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: XPPDUQXXSFOWGY-JCOPYZAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from SERT
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 429.6, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): Cc1ccc(Oc2ccccc2CN(C)C)c(N)c1
InChIKey: DSAPXKWYVMTXKI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibitory activity against DAT
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 256.35, ALogP 3.43, HBA 3, HBD 1, PSA 38.49, QED 0.85