lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from mouse DOP stably expressed in CHO cell membrane
Measurement: Ki = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-NEIMRPMKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-KARZDNGNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AODONYDDQNDROG-QLXMJECZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1072.24
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-ZYVZXDBOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-UEXUGAHTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVKSMTBVJXMWFD-LKXMEDRNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I][Nle4,Dphe7]-alpha-MSH from human MC5R expressed in HEK293 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1593.82
Compound (SMILES): CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
InChIKey: FIMYEORZUZGRFU-TVYVBBRWSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 316.4, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
InChIKey: IXKLILPHPNZHNB-CSKARUKUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 2028.3 nM (pChEMBL 5.690000057220459)
Descriptors: MW 327.38, ALogP 2.43, HBA 4, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 Reverse transcriptase M184V mutant
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: PBDMWGSHTOZGOM-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UNDGVXYIMIZWAS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
InChIKey: MMHPCBFDYDBBIL-SOFGYWHQSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): C(=C/c1nc2ccccc2[nH]1)\c1ccccc1
InChIKey: QQLPPRIZUPEKMV-ZHACJKMWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): CC(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.72, HBA 4, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: OVHCTHHFOHMNFV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cells by saturation experiment
Measurement: Kd = 0.403 nM (pChEMBL 9.390000343322754)
Descriptors: MW 529.02, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(N)c2)n1
InChIKey: OOEIYCDNOQOFJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken N-terminal His-tagged cSrc T338M mutant expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 383.88, ALogP 5.05, HBA 4, HBD 3, PSA 84.97, QED 0.55
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: IUTAFCQVIUFADT-UXHICEINSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.46, ALogP 4.25, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: LNOMZGGJGBXFOZ-RTWAWAEBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 3.52, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: JXGJTODYQBRZDL-RTIVMORXSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.59, ALogP 3.91, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): O=C1CC2(CCN(C(=O)NC3CCc4ccccc43)CC2)Oc2ccccc21
InChIKey: MYJOBXPUJPRQLF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.88, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.5, ALogP 5.55, HBA 4, HBD 3, PSA 84.97, QED 0.39
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2ccccc21
InChIKey: SWEAYHBSAXRXDZ-MOPGFXCFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.75, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C1CC2(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)Oc2cccnc21
InChIKey: OORIVESIQGRNJV-SJORKVTESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Activity at Cav 1.2 channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.44, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CC1)CC(O)c1ncccc1O2
InChIKey: PTFJFPDNCOEVNS-DVKDBIPTSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 3, HBA 4, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
InChIKey: NZZBOICLIUBLLK-MJGOQNOKSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.46, ALogP 3.51, HBA 3, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: KVNUPZLQKXFWBS-IRLDBZIGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.55, ALogP 4.15, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIKey: RHJMBQWXWMOCDA-IRLDBZIGSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.56, ALogP 4.23, HBA 6, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIKey: QYZZTCYPDDNZDI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Voltage-gated sodium channel subunit alpha Nav1.5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.39, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)O2
InChIKey: TXDIMDCQMFKIQP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.48, ALogP 4.11, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)Cc3ccc(Cl)cc3Cl)CC1)O2
InChIKey: RTSHWIRSEUIDML-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.4, ALogP 4.33, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)N1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: DZCNPAGZPPBTBP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human microsomal epoxide hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.44, ALogP 4.14, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)c1
InChIKey: ZKESOLNZMJUNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 active form by HTRF assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1
InChIKey: FQVDDJWQBNAYCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 (DE3)
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 562.68, ALogP 7.16, HBA 7, HBD 4, PSA 125.86, QED 0.17
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-GCXHJFECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
InChIKey: GIZJWWQFOGQPRY-RRGQHJHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat cloned KOR expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4cccc(F)c4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: HBOINTMVWRSZQS-SSEXGKCCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 expressed in insect microsomes
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 644.8, ALogP 4.62, HBA 5, HBD 3, PSA 116.91, QED 0.36
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)c1
InChIKey: MWDKKNFEOXEAEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 active form by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-QQJYNPJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOP stably expressed in CHO cell membrane assessed as [35S]GTPgammaS binding
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LTBLKAZGCWAXOX-KDXIVRHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta receptor by cell based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 0.95, HBA 4, HBD 3, PSA 107.61, QED 0.63
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-UYGLSEIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat KOP stably expressed in CHO cell membrane
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: BLOBABILSRPNHR-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: VLZVLXBAUVQEKH-UHFFFAOYSA-M
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.41, ALogP 2.74, HBA 7, HBD 4, PSA 146.79, QED 0.23
Compound (SMILES): Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12
InChIKey: GHVIMBCFLRTFHI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.47, ALogP 2.9, HBA 5, HBD 3, PSA 78.66, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-NEIMRPMKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=N)N)CN2C1=O
InChIKey: UMHVNRYGRKBTCG-KARZDNGNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1041.23
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](NC(=N)N)CN2C1=O
InChIKey: REMHNXQVRVXAGT-ZYVZXDBOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1091.29
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: RVKSMTBVJXMWFD-LKXMEDRNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as stimulation of intracellular cAMP level
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1593.82
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: HPOOEGNMALNZJV-QGZVFWFLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: FCYPCFSFYDNWLQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2049 nM (pChEMBL 5.690000057220459)
Descriptors: MW 322.34, ALogP 3.29, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KCTWTQNQVBDHCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.34, ALogP 3.2, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NC1CCc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YPSCSODEMUDTBM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccccc12
InChIKey: FKIFCJXVYFACJA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 334.38, ALogP 3.16, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-1-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccccc12
InChIKey: HPOOEGNMALNZJV-QGZVFWFLSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 304.35, ALogP 3.15, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KFWPQIRBHBKYME-QGZVFWFLSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Inhibition of [3H]flumazenil binding to rat alpha-5-beta-3-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 349.35, ALogP 3.06, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=C(NC1CCc2cc(F)ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: KCTWTQNQVBDHCG-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.34, ALogP 3.2, HBA 4, HBD 2, PSA 105.1, QED 0.32
Compound (SMILES): O=C(NC1CCc2cc([N+](=O)[O-])ccc21)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: YPSCSODEMUDTBM-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 394.34, ALogP 2.97, HBA 6, HBD 2, PSA 148.24, QED 0.29
Compound (SMILES): COc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: VDHLHILIXOHGNF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-5-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.37, ALogP 3.07, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)NCCc1ccccc1)NO
InChIKey: CYDOMFOKDNLFNL-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.38, ALogP 2.19, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C
InChIKey: QNFXKJAKLTZBHJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.84, ALogP 3.92, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(c1ccccc1F)N1CCC(Cc2ccccc2)CC1
InChIKey: LEVTWCPGXIVKEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein)
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 297.37, ALogP 3.92, HBA 1, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
InChIKey: PPHQNKPUIYRVIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.4, ALogP 0.89, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: HIPNBMYIYWLTBM-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.9, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O
InChIKey: DDBFFDSEFYGLOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.4, ALogP 0.59, HBA 8, HBD 1, PSA 85.29, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccc(Cl)cc2)n(C)c1=O
InChIKey: GUWZKQIAKKOUNB-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at Prolink1-tagged human GPR55 receptor expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 1.54, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1OC
InChIKey: NVPCMICHUTXKJC-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as inhibition of THC-induced beta arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 0.9, HBA 9, HBD 0, PSA 83.52, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccn2)n(C)c1=O
InChIKey: UXZFQZHWBQFCKH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 0.28, HBA 8, HBD 0, PSA 77.95, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: PUJKERUFRDZALE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membrane
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.44, ALogP 1.37, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(CCC)c1=O
InChIKey: HXBXPNDMSXEMNX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 13660 nM (pChEMBL 4.869999885559082)
Descriptors: MW 395.51, ALogP 2.63, HBA 7, HBD 0, PSA 65.06, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2c[nH]c3ccccc23)n(CCC)c1=O
InChIKey: IYJWEWDJSIZCDN-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 3.11, HBA 7, HBD 1, PSA 80.85, QED 0.48
Compound (SMILES): Cc1cc(OCC#CCN(C)C)no1.O=C(O)/C=C/C(=O)O
InChIKey: AJENPBREDFYWBC-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 194.23, ALogP 0.93, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3CCOc2ccc(Cl)cc2)n(C)c1=O
InChIKey: PFBOTKATPZUABQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 389.84, ALogP 1.38, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): Cc1cc(OCC#CC[N+](C)(C)C)no1.[I-]
InChIKey: UQZAVYSUPBKOKC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 3995 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.27, ALogP 1.07, HBA 3, HBD 0, PSA 35.26, QED 0.55
Compound (SMILES): Cc1cc(OCC#CCN2CCCC2)no1.O=C(O)/C=C/C(=O)O
InChIKey: RUASWYGQBYYHFE-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Agonist activity at muscarinic M3 receptor in guinea-pig ileum
Measurement: EC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 220.27, ALogP 1.46, HBA 4, HBD 0, PSA 38.5, QED 0.72
Compound (SMILES): Cc1cc(OCC#CC[N+]2(C)CCCC2)no1.[I-]
InChIKey: GLWSGDKTCKSDDJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 7386 nM (pChEMBL 5.130000114440918)
Descriptors: MW 235.31, ALogP 1.61, HBA 3, HBD 0, PSA 35.26, QED 0.59
Compound (SMILES): C(#CCN1CCCC1)COc1cc(-c2ccccc2)on1.O=C(O)/C=C/C(=O)O
InChIKey: LDQWDYOIYCCVMX-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 5478 nM (pChEMBL 5.260000228881836)
Descriptors: MW 282.34, ALogP 2.82, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): C[N+]1(CC#CCOc2cc(-c3ccccc3)on2)CCCC1.[I-]
InChIKey: HMOWQFSYVPAWFE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 5986 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.38, ALogP 2.96, HBA 3, HBD 0, PSA 35.26, QED 0.64
Compound (SMILES): C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2.[I-]
InChIKey: SHNGDBDNFQNEDJ-BACBYAOASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Agonist activity at muscarinic M3 receptor in guinea-pig ileum
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 290.34, ALogP 1.3, HBA 5, HBD 0, PSA 56.85, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.O=C1CCON1CC#CCN1CCCCC1
InChIKey: SPJDCNFZODNKEM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 222.29, ALogP 0.64, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): C(#CCN1CCCCC1)COC1=NOCC1.O=C(O)C(=O)O
InChIKey: PBFSACOMFMTPRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 3919 nM (pChEMBL 5.409999847412109)
Descriptors: MW 222.29, ALogP 1.23, HBA 4, HBD 0, PSA 34.06, QED 0.66
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCCCC1.[I-]
InChIKey: VFCQKOHYXBHEEJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 237.32, ALogP 1.37, HBA 3, HBD 0, PSA 30.82, QED 0.54
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc21.[I-]
InChIKey: UELJWCNXSZHJHU-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.34, ALogP 1.93, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): Oc1cccc2ccc(SSc3ccc4cccc(O)c4n3)nc12
InChIKey: XHJJWLOYIZUQTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.44, ALogP 4.99, HBA 6, HBD 2, PSA 66.24, QED 0.51
Compound (SMILES): C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1.[I-]
InChIKey: JWMOCQPZPIJACF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 285.37, ALogP 1.94, HBA 3, HBD 0, PSA 30.82, QED 0.61
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O
InChIKey: NZUPCNDJBJXXRF-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): Oc1ccc2oc3c(c2c1)CCCC3
InChIKey: DLFLWVYSSLYVBK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 188.23, ALogP 3.02, HBA 2, HBD 1, PSA 33.37, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: BVWZRKIGXVLBJV-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
InChIKey: CBESXHGMGSPONS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor expressed in CHO cell membrane by FLIPR assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 608.87, ALogP 9.5, HBA 5, HBD 2, PSA 83.83, QED 0.09
Compound (SMILES): CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
InChIKey: IHSPTYZLTBSZKL-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor expressed in CHO cell membrane by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 612.81, ALogP 6.93, HBA 7, HBD 3, PSA 113.29, QED 0.09
Compound (SMILES): O=C1C=C(O)C(=O)c2ccccc21
InChIKey: CSFWPUWCSPOLJW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 174.15, ALogP 1.51, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: MAYNZVIQOHKUQO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: DBKCMQYLIZAYNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.82, ALogP 1.5, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): COc1ccccc1CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: IREYKMZFYCQRKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.4, ALogP 0.85, HBA 8, HBD 0, PSA 74.29, QED 0.7
Compound (SMILES): CCCn1c(Nc2nc3ccccc3n2C)nc2ccccc21
InChIKey: LJBKHCAHPZUGRD-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.39, ALogP 4.08, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.34, ALogP 3.24, HBA 4, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](OCc2ccccc2)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIKey: UHPLCWNTEGJVQC-PPJYUMFQSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Mus musculus
UniProt: P20917
Assay: Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells under NaCl condition by CM5 chip SPR analysis
Measurement: Kd = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 502.52, ALogP -0.21, HBA 8, HBD 6, PSA 174.65, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(C)C)c1
InChIKey: HDTXDTWVQLQAMW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.58, ALogP 4.78, HBA 5, HBD 1, PSA 59.49, QED 0.55
Compound (SMILES): COCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: HODPFCFYQOZXPB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 481.64, ALogP 4.85, HBA 7, HBD 0, PSA 57.86, QED 0.41
Compound (SMILES): COCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LTMJVVWUKDXQNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 495.66, ALogP 4.9, HBA 7, HBD 0, PSA 57.86, QED 0.38
Compound (SMILES): CCC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: RYICDTOOZAJHGG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 507.68, ALogP 5.23, HBA 7, HBD 0, PSA 65.7, QED 0.36
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CC(N)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: CDYNZSOUMBLDST-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.64, ALogP 3.74, HBA 7, HBD 1, PSA 91.72, QED 0.46
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: OUDYUUVZVNMOPP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHOK1 cells
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 508.66, ALogP 4, HBA 7, HBD 1, PSA 77.73, QED 0.45
Compound (SMILES): COC(=O)Cn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: TZUSGDVGGLSLIF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.65, ALogP 4.42, HBA 8, HBD 0, PSA 74.93, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: YVFIDBHSTMIDIS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 497.71, ALogP 5.57, HBA 7, HBD 0, PSA 48.63, QED 0.37
Compound (SMILES): COC(=O)CCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: JFJLRJIRAMFOPA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 523.67, ALogP 4.81, HBA 8, HBD 0, PSA 74.93, QED 0.34
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCSC)c4ccccc43)CC2)C(C)C)c1
InChIKey: RYRWIHMMTQHAQP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 511.73, ALogP 5.61, HBA 7, HBD 0, PSA 48.63, QED 0.33