lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-IFMALSPDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: RNMMGHXJZWZLKG-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.9, ALogP 0.92, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COC1(C#CC(O)(c2ccccn2)C2CCC2)CN2CCC1CC2
InChIKey: URXQXNPRSDVQNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 326.44, ALogP 2.18, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-UNMCSNQZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: VJMSHFDGTPCLQR-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.93, ALogP 1.31, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccccn2)CN2CCC1CC2
InChIKey: LLHFDYRCKMNGML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-ICSRJNTNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: WPWYNFJSZFFZJJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 311.43, ALogP 3.21, HBA 2, HBD 1, PSA 48.99, QED 0.89
Compound (SMILES): Clc1ccc(CCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: QVDDYWBQAKTMIO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 331.89, ALogP 4.34, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCCCCCCN1CCC(Cc2c[nH]cn2)CC1
InChIKey: PKTDABXMBJERIM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 263.43, ALogP 3.63, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6[nH]5)cc4)cc3)[nH]c2cc1C
InChIKey: HCGJPCCNPPBVAZ-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 500.61, ALogP 7.65, HBA 3, HBD 4, PSA 98.49, QED 0.2
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCC5)oc3C)ccc21
InChIKey: LKYMFRWHOPVHEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.53, ALogP 5.35, HBA 5, HBD 1, PSA 81.79, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: INMHCULNPFRWOZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCCCCCC(=O)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: DERXVGKENHBCKV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 277.41, ALogP 3.16, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc5ccccc5s4)oc3C)ccc21
InChIKey: OUFVUVNMAQYSQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 461.58, ALogP 6.63, HBA 5, HBD 1, PSA 72.56, QED 0.32
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: WKPQYOAQIHLRRG-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(Cl)c1
InChIKey: CGHGXIYPAJLYNP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: RMOCKQNODIYQGC-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 441.52, ALogP 3.52, HBA 4, HBD 2, PSA 55.81, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(F)c1
InChIKey: XYJMAXNKTLJWRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 330.41, ALogP 2.83, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl
InChIKey: WXJLXRNWMLWVFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 347.81, ALogP 5.16, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1Nc1nccc(-c2cc3ccccc3s2)n1
InChIKey: HVFINCOLLHDXBT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.4, ALogP 4.8, HBA 5, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IRIUFVPPSHYZRM-PFHKOEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phenylisopropyladenosine
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 560.81, ALogP 1.78, HBA 9, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YVYTUCAAWMEQEO-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 574.83, ALogP 2.17, HBA 9, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DESSEGDLRYOPTJ-VRANXALZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonist activity against Opioid receptor mu in guinea pig ileum/longitudinal muscle myenteric plexus
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 909.01, ALogP -1.62, HBA 12, HBD 12, PSA 325.3, QED 0.04
Compound (SMILES): O=C(CCOc1ccccc1)N1CCC(Cc2c[nH]cn2)CC1
InChIKey: DEDMKHPISJCIHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.4, ALogP 2.66, HBA 3, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): c1ccc(CCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: PGLVEOQDVLLXTG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 297.45, ALogP 3.69, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br
InChIKey: ZXCHHWOWYQRGIU-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.42, ALogP 6.87, HBA 4, HBD 3, PSA 79.04, QED 0.22
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)c2cccnc2)CN2CCC1CC2
InChIKey: ZGBSEJYQXDWFRF-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)c2ccncc2)CN2CCC1CC2
InChIKey: NSEVJPOKAGLQCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.45, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccnc2)c2cccnc2)CN2CCC1CC2
InChIKey: KXTCGQZDSVQUGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 349.43, ALogP 1.83, HBA 5, HBD 1, PSA 58.48, QED 0.86
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc(C)on4)oc3C)ccc21
InChIKey: DZEBXLFVYQEPOX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.47, ALogP 4.71, HBA 6, HBD 1, PSA 98.59, QED 0.57
Compound (SMILES): CC[C@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-RBBKRZOGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CC[C@@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-IRLDBZIGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccccc1
InChIKey: VYKYONMUUZZHKY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 312.42, ALogP 2.69, HBA 3, HBD 2, PSA 61.02, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: HUTGFKUTTGDNOK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 342.44, ALogP 2.7, HBA 4, HBD 2, PSA 70.25, QED 0.81
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: GVBAIQGUTPWWPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.82, ALogP 4.8, HBA 3, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1)CC2
InChIKey: BONFVDJOYDFOEN-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 405.54, ALogP 3.25, HBA 4, HBD 2, PSA 55.81, QED 0.82
Compound (SMILES): COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: WUDAAQNUDBBHTO-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: PXZWAKNYGHYHEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist potency against histamine H3 receptor in an electrically stimulated guinea pig ileum
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 346.86, ALogP 3.35, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2
InChIKey: ULIDDDOUQBKLCU-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.99, ALogP 3.9, HBA 4, HBD 2, PSA 55.81, QED 0.76
Compound (SMILES): O=C1NCN(c2ccc(Cl)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: JOHACOBDYIRESQ-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2
InChIKey: VWWCTDHSGVMZPL-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 457.98, ALogP 4.04, HBA 4, HBD 2, PSA 55.81, QED 0.73
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN([C@@H]2CCCC[C@@]2(O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: GNWJPBZDDXTBAA-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.01, ALogP 3.91, HBA 5, HBD 2, PSA 65.04, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5Cl)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: MPKZAVFMYJALAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O=C1NCN(C2CCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: SYGCNNXMTSJKQR-SFTDATJTSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.54, ALogP 3.49, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CC(C)(N)C#Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: WHJZGZLLYCQKOO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 514.7, ALogP 4.74, HBA 7, HBD 2, PSA 87.38, QED 0.48
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIKey: QIWGSGWQNAQCDH-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 435.57, ALogP 3.25, HBA 5, HBD 2, PSA 65.04, QED 0.77
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccn1)CC2
InChIKey: VOWCZDGOCSGDQG-ZJSXRUAMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): O=C1NCN(c2ccc(C(F)(F)F)cc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: NAWHVDJFVKAWPZ-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457.54, ALogP 5.16, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COc1ccc(N2CNC(=O)C23CCN([C@H]2CCCC[C@H]2c2ccccc2)CC3)cc1
InChIKey: ZHOUQPQHJWNVFX-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 419.57, ALogP 4.15, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5OC)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: YDUJXUZNKIBUEF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(OC)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: OLIHDMQNBFBNIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccnc1)CC2
InChIKey: DQALBJZNLDLJRD-ZJSXRUAMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 406.53, ALogP 2.64, HBA 5, HBD 2, PSA 68.7, QED 0.82
Compound (SMILES): CCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: LJMDGQMIYHIQTC-PMACEKPBSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.53, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1ccc(N2CNC(=O)C23CCN([C@H]2CCCC[C@H]2c2ccccc2)CC3)cc1
InChIKey: VXKZVESPFFFPCX-ZEQRLZLVSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.57, ALogP 4.45, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(OC)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VHCMKIWJHOKZOE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: BWZJBXAPRCVCKQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.64, ALogP 5.8, HBA 6, HBD 1, PSA 61.36, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1Cl)N1CCC(N2CCCC2)CC1
InChIKey: DCEAJJZHQFOWRL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.09, ALogP 6.46, HBA 6, HBD 1, PSA 61.36, QED 0.33
Compound (SMILES): CC(C)(N)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OZEUHFQBMMLXLH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.73, ALogP 5.32, HBA 7, HBD 2, PSA 87.38, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(C(F)(F)F)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: OILNSCATNARSBR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O[11CH3])cc34)CC2)c1=O
InChIKey: GKTQBPYMIGXPKG-JVVVGQRLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki = 7396 nM (pChEMBL 5.130000114440918)
Descriptors: MW 423.52, ALogP 1.71, HBA 8, HBD 0, PSA 72.6, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5C(F)(F)F)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: IOTRJIZEQHVEOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-AEKIIXOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: BVWSIHNUHWGLEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.5, ALogP 2.67, HBA 10, HBD 1, PSA 129.42, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: HLTWCJCIPYYETO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: WUMIJQZPHGJALC-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 347.46, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(OC)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: UAXKZWUMGLHFAO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(O)C1Cc2ccccc2CN1S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DZOZBHZWCFMSKH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to MMP3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.96, ALogP 4.39, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): CO[C@@]1(C#CC(O)(c2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: WUMIJQZPHGJALC-QFIPXVFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.46, ALogP 3.04, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-WTQRLHSKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ALMUTPRGHJVYGI-QPXQOZNCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CHO cells
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 671.35, ALogP 4, HBA 9, HBD 4, PSA 125.19, QED 0.17
Compound (SMILES): CCn1c2ccccc2c2cc(NC(P(=O)(O)O)P(=O)(O)O)ccc21
InChIKey: FOIJEVZWWJSXFM-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 384.27, ALogP 2.87, HBA 4, HBD 5, PSA 132.02, QED 0.43
Compound (SMILES): O=C(NCC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UITITPRUOJYYPF-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 600.87, ALogP 2.56, HBA 9, HBD 4, PSA 125.19, QED 0.24
Compound (SMILES): O=C1NCN(C2CCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: QRKPPPGKRFLBQU-VXKWHMMOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.56, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YUOKEETUCXPRGI-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 600.87, ALogP 2.7, HBA 9, HBD 4, PSA 125.19, QED 0.25
Compound (SMILES): CC(=O)NC(C)(C)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: LBJKDVWECYXKJZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 560.77, ALogP 5.5, HBA 7, HBD 2, PSA 90.46, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccc(C)cc5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: RLXWTYPPMJNURK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: KBKMBTRVTSCGHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.53, ALogP 2.98, HBA 10, HBD 1, PSA 129.42, QED 0.37
Compound (SMILES): CCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: KLZIJMXVBVGSNF-VXKWHMMOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 383.58, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CCC(N)(CC)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: OHOGGIZZDHRWBN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 546.79, ALogP 6.1, HBA 7, HBD 2, PSA 87.38, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CC(=O)Nc4ccccc4Cl)c3)[nH]c2n(CCC)c1=O
InChIKey: VGQQNYGQHGACFL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 469.93, ALogP 2.86, HBA 8, HBD 2, PSA 119.6, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)c(Cl)c1)CC2
InChIKey: RKMMJWDZCDSCHI-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.43, ALogP 4.55, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5cccc(OC)c5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: TWNLJNRWYREDIQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PYZMHDHWCBNNIV-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 384.85, ALogP 0.14, HBA 9, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UUDKVUOONJCNHM-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.88, ALogP 0.53, HBA 9, HBD 4, PSA 125.19, QED 0.54
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: UJZLLTCIXYYLAN-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 586.84, ALogP 2.31, HBA 9, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): CCCCCCN1CNC(=O)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: GHJVGGZOHMLPAG-GOTSBHOMSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 397.61, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5OC)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: FHVPRDYQIAZXMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 490.52, ALogP 2.68, HBA 11, HBD 1, PSA 138.65, QED 0.33
Compound (SMILES): O=C(NC1CC1)[C@H]1S[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SBQDAHCQAHFDOM-BQVMBELUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.89, ALogP 0.67, HBA 9, HBD 4, PSA 125.19, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5ccccc5C(F)(F)F)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: VSKYJNJABJKLAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIKey: VBKBVALDNMYEBZ-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.51, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): OCc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: VSUBTSHXVQUZCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd > 196 nM (pChEMBL 6.708000183105469)
Descriptors: MW 327.39, ALogP 4.3, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)C2CCCC2)CN2CCC1CC2
InChIKey: VDLFTAVQHMFQHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 339.48, ALogP 3.18, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COC1(C#CC(O)(c2ccccc2)C2CCC2)CN2CCC1CC2
InChIKey: MTAUYQIIHXMBJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.45, ALogP 2.79, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21
InChIKey: OQMLSKSSPKAKJQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A by scintillation proximity assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 314.33, ALogP 1.98, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2
InChIKey: XVLVHGFDOYQUOJ-RCZVLFRGSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 423.53, ALogP 3.38, HBA 4, HBD 2, PSA 55.81, QED 0.79
Compound (SMILES): Cc1ccccc1[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GZULFGFRHZXXKQ-ZEQKJWHPSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: IVZGEIYAIJCDDR-JPRYDEJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 971.13, ALogP -1.26, HBA 14, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CCNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4ccccc4C)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: USHRPXXEHVORLX-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.96, ALogP 1.87, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: CEIMGRLZNNVXBO-DAXSKMNVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 285.37, ALogP 2.03, HBA 5, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccccc5Cl)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: CIEOLLDIUUWRAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(Cl)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: XQBUMQMRPGEFTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 494.94, ALogP 3.32, HBA 10, HBD 1, PSA 129.42, QED 0.35
Compound (SMILES): O=C1NCN(CCC2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: VINKEDWNIQKGKA-DQEYMECFSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.65, ALogP 4.91, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2ccccc21
InChIKey: GXVOMEXKBUSDHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Effect on [35S]GTP-gamma-S binding to human CB2 receptor
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.6, ALogP 5.67, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4noc(-c5ccc(C#N)cc5)n4)c3)[nH]c2n(CCC)c1=O
InChIKey: AUMGXDRTMXHQMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 485.51, ALogP 2.54, HBA 11, HBD 1, PSA 153.21, QED 0.35
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S
InChIKey: AMZBKKRYLLGDIF-QPEQYQDCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.4, ALogP 3.14, HBA 7, HBD 1, PSA 113.89, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)o2)cc1Cl
InChIKey: RXXQBXWGFJOTHD-AUWJEWJLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.87, ALogP 3.89, HBA 6, HBD 1, PSA 79.98, QED 0.59
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: YSBFLLZNALVODA-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CC(C)(O)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
InChIKey: NMQGPYPYJSEVSC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibitory activity against IKK1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.72, ALogP 5.35, HBA 7, HBD 2, PSA 81.59, QED 0.42
Compound (SMILES): O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in HEK293 cells expressing APP assessed as reduction in amyloid beta levels
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NC2CC2)[C@@H](O)[C@H]1O
InChIKey: AZMGORPHNMBVBU-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.97, ALogP 2.01, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIKey: QWPYEBVOXWTOGK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibitory activity against anthrax lethal factor metalloprotease
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.76, ALogP 3.53, HBA 4, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
InChIKey: BQDUNOMMYOKHEP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 399.41, ALogP 3.07, HBA 8, HBD 0, PSA 83.02, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)c3)[nH]c2n(CCC)c1=O
InChIKey: QMECXENLVJOBDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 528.5, ALogP 3.69, HBA 10, HBD 1, PSA 129.42, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: XMWPUEPUQVYCIC-XZOQPEGZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Displacement of [3H]glycine from human GlyT2 by radiometric assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)NCC2CC2)[C@@H](O)[C@H]1O
InChIKey: IRNUNBGDMONGTC-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor transfected in HEK293 cells
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 489, ALogP 2.26, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CCCCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: XZTRYRGUEPIUIM-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.52, ALogP 6.16, HBA 3, HBD 1, PSA 37.3, QED 0.46