lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SUITYIWBXSZXIQ-MJRZITLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 475.4, ALogP 6.1, HBA 2, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): O=C(/C=C/Cc1ccccc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KEYYWKJLTWUQSG-RBYGLZBISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 486.61, ALogP 3.24, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(NCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: QKPDZHTWIAMWIW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.41, ALogP 3.42, HBA 5, HBD 2, PSA 97.97, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1F
InChIKey: KZUDVENDSUODSU-GGYDESQDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in CV1 cells by transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.44, ALogP 4.27, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): O=C(O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: ZXYVSSPBAVCSEA-IBHWKQIPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 150.61 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.56, ALogP 2.45, HBA 6, HBD 4, PSA 119.33, QED 0.51
Compound (SMILES): Cc1c(Br)c(=O)oc2c(Br)c(O)ccc12
InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.96, ALogP 3.33, HBA 3, HBD 1, PSA 50.44, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
InChIKey: IMYPSTHZBIWMNA-NBEIKUQISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.45, ALogP 4.14, HBA 5, HBD 1, PSA 81.79, QED 0.73
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: WUBFAXNVDMCVIO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.94, ALogP 7.1, HBA 5, HBD 1, PSA 69.68, QED 0.28
Compound (SMILES): CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: BACQNIUODFQAMD-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.54, ALogP 4.74, HBA 4, HBD 4, PSA 81.59, QED 0.36
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)[nH]2)nc1
InChIKey: TUASFNZQWJGIHZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 223.24, ALogP 1.93, HBA 4, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=c1[nH]c2ccccc2nc1-c1cc(Cl)n[nH]1
InChIKey: HKRYFPDYIBYUGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 246.66, ALogP 1.97, HBA 3, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CN(C)c1cccc(C(=O)NC2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: RMQSHJZEEHRRBV-DNZFFYPPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 489.62, ALogP 2.82, HBA 6, HBD 3, PSA 85.27, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: RGKLBBLQXCRDJL-HKJMSVEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 561.68, ALogP 4.1, HBA 7, HBD 4, PSA 120.36, QED 0.43
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: UVSWWUWQVAQPJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding affinity to sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2ccnc2)C1
InChIKey: WSAIXODWUJAFGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells at pH 6 in continuous presence of radioligand
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.43, ALogP 2.31, HBA 7, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2cccc2)C1
InChIKey: XVMMXCXQMIWYSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells at pH 6 in continuous presence of radioligand
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 318.45, ALogP 2.92, HBA 6, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: FYONCJXSNAVJFY-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 435.59, ALogP 5.42, HBA 4, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: OBZHPIBYGAZXEL-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.89, ALogP 4.57, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): c1ccc(CCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VQEIGNPANOHOSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
InChIKey: LDFBABFNEAVJKG-UHFFFAOYSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.23, ALogP 2.87, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br
InChIKey: SVJQCVOKYJWUBC-OWOJBTEDSA-N
Target: Casein kinase 2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P67874
Assay: Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in presence of [32p]-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.75, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: XKFHKKVZHJUOQC-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.56, ALogP 2.34, HBA 6, HBD 4, PSA 108.05, QED 0.52
Compound (SMILES): O=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KGKDHOIIHVUPEU-KCALIVDUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 907.12, ALogP 7.57, HBA 10, HBD 3, PSA 128.18, QED 0.08
Compound (SMILES): COC1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: PXIFQOPKARTYCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.51, ALogP 2.9, HBA 8, HBD 1, PSA 98.31, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CC3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: BKVXJUVJYOXVBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 408.51, ALogP 3.52, HBA 7, HBD 1, PSA 89.08, QED 0.69
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: MJCNLEGNWBNHCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 410.48, ALogP 2.51, HBA 8, HBD 1, PSA 98.31, QED 0.69
Compound (SMILES): Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: QAHZLNKOVIYDGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-VWGUVZQXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ABOTXPKVARXPFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 396.45, ALogP 2.12, HBA 8, HBD 1, PSA 98.31, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC(CN(C)C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IRGVKZAWAFXJJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: DVMXMPFGPAWRLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 437.5, ALogP 1.95, HBA 8, HBD 1, PSA 109.39, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KRQSPIGYXUHKMU-IBGZPJMESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3nc(C(F)(F)F)c4ccc(c2c43)N1C
InChIKey: CYRPAUWSHGGREB-NHYWBVRUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1A domain
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 394.4, ALogP 2.44, HBA 5, HBD 2, PSA 69.87, QED 0.7
Compound (SMILES): Cc1nn2cc3c4c(ccc1c42)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
InChIKey: IYKCWOIZNVHUMI-GUYCJALGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1A domain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.43, ALogP 1.73, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: IIBBFGMVMNZMGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(-c4ccccc4)ccc23)C1(C)C
InChIKey: YMSCAKAZSHMHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JAIPFCNJVNJMDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NOZNXSHZCPTGEH-BJPCFZSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 506.6, ALogP 2.77, HBA 7, HBD 3, PSA 100.49, QED 0.55
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1
InChIKey: UEDWHHXUOBFTMS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VXHMITAKWYIILS-FDXPNMITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 942.13, ALogP 2.66, HBA 9, HBD 9, PSA 256.95, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: NDSMOKBIZMIYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KRQSPIGYXUHKMU-LJQANCHMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3ncc4ccc(c2c43)N1C
InChIKey: UWDSNDOLVCLEJW-BBRMVZONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]PDBu from PKCbeta C1A domain
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.4, ALogP 1.42, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: ADUMYZLFDDEFPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
InChIKey: GPGOCTLAUAHUQO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(CN)ccc23)C1(C)C
InChIKey: UDXLKGUOQBNFSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C#N)ccc23)C1(C)C
InChIKey: LJZLIPSTUBWUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: HAILKAWGCAASKR-CMZTTYMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 504.58, ALogP 2.54, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XHJXRHNUFXHMEV-REAJPLCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1079.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: AWLKNBWKVMBAKT-FDXPNMITSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 943.11, ALogP 3.08, HBA 10, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): O=C(c1ccncn1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: GDZWYFZOGVMUEB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 442.56, ALogP 4.79, HBA 5, HBD 0, PSA 58.56, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: QIPISTDFCOPXCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.49, ALogP 2.03, HBA 8, HBD 1, PSA 92.32, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QZWWFDLISA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCN1C(=O)C(Cc2ccccc2)NC(=O)c2ccccc21
InChIKey: XQZLCAHTPXINJY-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.17, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: UIBGFNHGJUQMPO-QAETUUGQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 544.57, ALogP -2.78, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccccc2-c2ccccc2)c2ccccc21
InChIKey: RONAYXZXQCHUAB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 432.52, ALogP 5.24, HBA 2, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): CCCN1C(=O)C(Cc2ccccc2)NC(=O)c2ccccc21
InChIKey: SWJAFTBYNQPGLT-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 3267 nM (pChEMBL 5.489999771118164)
Descriptors: MW 308.38, ALogP 2.78, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIKey: YOFJHCFIKFPSLE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.45, ALogP 2.48, HBA 7, HBD 2, PSA 123.41, QED 0.45
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(-c4ccccc4)cc23)C1(C)C
InChIKey: AVZZJQBTDOHRFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCC(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PEATXQQSUKEHHE-KFIZHRIMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): CC(=O)CCCCC[C@H](NC1CCCCN1C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KQYOQEZNUIXORM-AIBWNMTMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.63, ALogP 4.69, HBA 6, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: BGIHRGIMRVRYKO-CYDGBPFRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 496.53, ALogP -3.68, HBA 7, HBD 8, PSA 235.91, QED 0.1
Compound (SMILES): CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
InChIKey: JNEZPOFKGHMQAC-XSLAGTTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 538.65, ALogP -1.65, HBA 7, HBD 8, PSA 218.84, QED 0.08
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccc3ccccc3c2)c2cc(Cl)ccc21
InChIKey: KYBZSOAEPBZBSJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 5.86, HBA 2, HBD 2, PSA 65.2, QED 0.34
Compound (SMILES): COC(=O)c1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: WXNGKWCJSFHFSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): COCc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: FRSWCIYESSAJBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 383.53, ALogP 5.08, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-ZENJXJHVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CO)cc23)C1(C)C
InChIKey: QCHYCIPXDVXRRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 4.43, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NOZNXSHZCPTGEH-TWECRCJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 506.6, ALogP 2.77, HBA 7, HBD 3, PSA 100.49, QED 0.55
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: KHWFDRKDQCSBEW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 441.58, ALogP 5.39, HBA 4, HBD 0, PSA 45.67, QED 0.53
Compound (SMILES): O=C(CCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO
InChIKey: YOKJODNAAKQIBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: Inhibition of mouse HDAC1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 333.41, ALogP 2.59, HBA 5, HBD 3, PSA 95.08, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-YTWAJWBKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-RCWTZXSCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccc3ccccc3c2)c2cc(Cl)ccc21
InChIKey: BZDRLTZGNVDUFJ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 440.93, ALogP 5.38, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): NCCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIKey: YJDGJKULBWAHHK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.87, ALogP 3.11, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: DWRKFAJEBUWTQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to purified human recombinant CYP3A4 expressed in Escherichia coli assessed as spectral dissociation constant
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.2, ALogP 3.26, HBA 5, HBD 0, PSA 49.17, QED 0.86
Compound (SMILES): CS(=O)(=O)OCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: QIMASXGTWQEFGS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to purified human recombinant CYP3A4 expressed in Escherichia coli assessed as spectral dissociation constant
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.26, ALogP 1.83, HBA 8, HBD 0, PSA 92.54, QED 0.67
Compound (SMILES): O=C(OCc1ccccc1)c1cn2c(=O)n(Cc3ccccc3)c(=O)cc2s1
InChIKey: PLBINCOCFGQAJM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant full length MMP13 by steady state kinetic assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(CN)cc23)C1(C)C
InChIKey: IRTBNEISJSBZBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(C#N)cc23)C1(C)C
InChIKey: ZZTPACIJHCBASD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): N=C(N)NCCCC1NC(=O)c2ccc(Cl)cc2N(Cc2ccccc2)C1=O
InChIKey: CWVXKDNUHVPLLR-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 399.88, ALogP 2.25, HBA 3, HBD 4, PSA 111.31, QED 0.34
Compound (SMILES): Cc1cccc2c1N(Cc1ccccc1)C(=O)C(Cc1cn(Cc3ccccc3)c3ccccc13)NC2=O
InChIKey: AZKFUYPRWRRXSX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.61, ALogP 5.89, HBA 3, HBD 1, PSA 54.34, QED 0.32
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccncc3)cn2)c(Cl)c1
InChIKey: DCMHHJQTRGXPBA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.18, ALogP 4.3, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C1(CCCC1)C(=O)N2
InChIKey: BWIVIIVAVHAPAO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 309.34, ALogP 3.47, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCBr)cc23)C1(C)C
InChIKey: OGLYPVVVWXXRJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 490.48, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.23
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2
InChIKey: KIOOLNRTWPFVHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human AR ligand binding domain expressed in african green monkey COS7 cells in presence of 5-alpha-dihydrotestosterone by Gal4 hybrid assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 283.31, ALogP 2.93, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C
InChIKey: XKZHZNUJAKUQJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 5.08, HBA 5, HBD 1, PSA 60.69, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OHZACAASEFWFDZ-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 849.99, ALogP 0.01, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): COC(=O)[C@H]1[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]21
InChIKey: DOGTZVFGDIJEBQ-MGTWRFQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha5beta1 receptor mediated K562 cell adhesion to vitronectin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.59, ALogP -4.13, HBA 9, HBD 9, PSA 271, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RLABYQGJZRFBJA-NAKRPEOUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 440.46, ALogP -4.33, HBA 7, HBD 9, PSA 227.63, QED 0.11
Compound (SMILES): N=C(N)NCCCC1NC(=O)c2ccccc2N(Cc2ccccc2)C1=O
InChIKey: ISYKEWZFNMQKFW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 1.6, HBA 3, HBD 4, PSA 111.31, QED 0.35
Compound (SMILES): O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: YEQKJKZQLXZDFA-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.46, ALogP 4.06, HBA 2, HBD 2, PSA 65.2, QED 0.55
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: NXEAZDQUXPQNGE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as forskolin-stimulated response by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.43, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C
InChIKey: IMVPJCWCKUNHSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.6, ALogP 3.21, HBA 6, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WUPNBGOBZWSAPY-RUPCYPOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 884.01, ALogP 0.77, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([N+](=O)[O-])c1
InChIKey: NDNMHHFETMBSOL-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 491.54, ALogP 2.66, HBA 7, HBD 3, PSA 125.17, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: RGZNEXHZUKHBNS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.03, ALogP 6.65, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: PHFUCJXOLZAQNH-OTMOLZNZSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): FCCCOc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XWFSWRARAVLBFN-ICSRJNTNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 361.48, ALogP 4.25, HBA 4, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: FBYDVYUKCVAEAU-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.45, ALogP 3.3, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): FCCOc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: JTLPJEXKDFZLAY-HKUYNNGSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.86, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: XVESHLWLQJLGGM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.41, ALogP 2.29, HBA 5, HBD 0, PSA 63.16, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(CNS(=O)(=O)c3ccccc3)on2)cc1
InChIKey: GHLQJCUCOQSQFJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.39, ALogP 2.83, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: LYDVUNMUKWQJAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.76, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(N)c23)C1(C)C
InChIKey: XCBYGYHHTWZKKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.51, ALogP 3.42, HBA 5, HBD 1, PSA 60.49, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: OCDPRZTVUBXJND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 411.55, ALogP 3.8, HBA 5, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: VANVVYOTKNTIED-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 327.38, ALogP 2.58, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CSc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: ZWMWTNKSRCRPSI-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125]RTI35 from human DAT expressed in canine kidney cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 315.44, ALogP 3.52, HBA 4, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCC1)C(=O)N2
InChIKey: FYYJYCODYXFNFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR expressed in human T47D cells assessed as stimulation of alkaline phosphatase
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.35, ALogP 3.33, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc([N+](=O)[O-])c23)C1(C)C
InChIKey: CZHOXYKXIPYLJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 3.75, HBA 6, HBD 0, PSA 77.61, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FTHTUSUQUUNCDD-DYLMPHRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 878.05, ALogP 0.79, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-QLDGPFJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2
InChIKey: DVQXAHGZSWJSQT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37