lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(N(C)C)c3)cc2)CC2CCC1N2C
InChIKey: GLJUXNMBHHRFQA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 378.52, ALogP 4.16, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(F)cc1
InChIKey: FSFBEWOGJFNIBY-SOUVJXGZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.44, ALogP 1.31, HBA 5, HBD 1, PSA 104.26, QED 0.82
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(C#N)cc1
InChIKey: DXQFCYDFPUAKLB-HRCADAONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.46, ALogP 1.04, HBA 6, HBD 1, PSA 128.05, QED 0.8
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCn3nc(-c4ccccc4)c4ccccc4c3=O)ccc21
InChIKey: LDRRSCQYFXFHBF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 5.28, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCNC(=O)c3ccccc3)ccc21
InChIKey: IQUOQKZCXOOEPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.64, HBA 3, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)cc1
InChIKey: DVXLIDHKKAPLHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): Cc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: SLVCKEHDRFPWMW-HRCADAONSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.47, ALogP 1.48, HBA 5, HBD 1, PSA 104.26, QED 0.83
Compound (SMILES): CC(C)(SCc1ccncc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: WKIVVGMCEPTKRP-MELADBBJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): CC(C)(SCc1ccccn1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RYZOESTYPHSCPV-FPMFFAJLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3ncccn3)CC2)cc1
InChIKey: XYHHNNJTSPIWFA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 395.51, ALogP 4.31, HBA 5, HBD 0, PSA 46.84, QED 0.51
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nccs3)CC2)cc1
InChIKey: CTISCGFKPGVCBI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 400.55, ALogP 4.97, HBA 5, HBD 0, PSA 33.95, QED 0.47
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3ccco3)cc1)N2
InChIKey: ADPKSMMVDLGXJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CC(C)(SCc1cccnc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PWTRIZXLBXMDKV-MELADBBJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.44, ALogP 1.88, HBA 5, HBD 1, PSA 83.01, QED 0.89
Compound (SMILES): COc1ccc(CSC(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: ZLSQWFFXLOFAIF-OFQRWUPVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 3949 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.47, ALogP 2.5, HBA 5, HBD 1, PSA 79.35, QED 0.84
Compound (SMILES): Cc1cc(O)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: BYPVCPZKSDTBBA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 388.84, ALogP 3.53, HBA 6, HBD 3, PSA 100.28, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: HVEUDUFPEBNFMT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.87, ALogP 3.71, HBA 4, HBD 3, PSA 83.37, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: PFZLTABXPPRJDR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.42, ALogP 2.97, HBA 6, HBD 3, PSA 126.51, QED 0.42
Compound (SMILES): COc1cc(OC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: NZZINNAQPNXOKA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 418.86, ALogP 3.53, HBA 7, HBD 2, PSA 98.51, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccccc2Cl)o1
InChIKey: UMZFIMIOFCMJTC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 427.7, ALogP 4.82, HBA 5, HBD 2, PSA 80.05, QED 0.46
Compound (SMILES): O=c1oc2cc(O)ccc2cc1-c1cc(O)cc(O)c1
InChIKey: RSNNHDKEOIZSOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation in human
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2cc3ccc(OC)cc3oc2=O)c1
InChIKey: JHCCMVQEOACCNG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation in human
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.69
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(Br)cc21
InChIKey: NTNBMXKREDPFSS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.39, ALogP 6.17, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CCCCCC(O)(C#CC1(OC)CN2CCC1CC2)c1ccccc1
InChIKey: ROGNPHYAHLESSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.5, ALogP 3.57, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): CCOC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: ANSOPDAAFLKBAI-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.49, ALogP 4.79, HBA 5, HBD 1, PSA 81.79, QED 0.53
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3ccc(-c4nc(-c5ccccc5)oc4C)cc3)ccc21
InChIKey: OFFKMILAGQAMMX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 7.04, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CCCCC(O)(C#CC1(OC)CN2CCC1CC2)c1ccccc1
InChIKey: DVSLSPWSCJLOGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 327.47, ALogP 3.18, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): Cc1cc(O)nc(NC(=S)NC(=O)c2ccc(Cl)nc2)n1
InChIKey: NVFOHQRFBVXGJK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 323.77, ALogP 1.67, HBA 6, HBD 3, PSA 100.03, QED 0.57
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIKey: CZAFILSUCZAEHE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.79, ALogP 2.27, HBA 5, HBD 2, PSA 79.8, QED 0.65
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3coc(-c4ccccc4)n3)ccc21
InChIKey: SCMGKSLIQWBTDQ-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 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 391.47, ALogP 5.1, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CC)C(=O)O
InChIKey: KIPPYACIJFQVQP-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.52, ALogP 5.67, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): CC1CCCN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
InChIKey: BGGLZGWRRYHVLQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.44, ALogP 2.72, HBA 7, HBD 0, PSA 91.88, QED 0.79
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CN2CCC1CC2
InChIKey: QZXIHFJVAQJVKZ-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.35, ALogP 4.34, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2N2CCCCCC2)nc1
InChIKey: KVRANXGTKAWWAQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.44, ALogP 2.86, HBA 7, HBD 0, PSA 91.88, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NCC2OCCO2)nc1
InChIKey: HWACOBMCSBPOIE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.38, ALogP 1.26, HBA 9, HBD 1, PSA 119.13, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(OC)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: QQBJPXVLPLOQPX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C)(C)C(=O)O
InChIKey: JEFUCHIBJHJCTM-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 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XQWUEDSGGNBHSG-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C[C@H](C)O1
InChIKey: XDWAOQSLSFUTNW-AOOOYVTPSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.41, ALogP 1.42, HBA 8, HBD 1, PSA 127.13, QED 0.78
Compound (SMILES): CCC(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: QKFBMJXPYKSVQR-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.41, ALogP 2.18, HBA 7, HBD 2, PSA 126.69, QED 0.75
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5OC)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: XBRDCSKEICKEMR-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): O=C([C@H]1CCCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SDCCQLHNQKMWFL-GOSISDBHSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of chemotaxis of murine CCR4 transfected L1.2 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.39, ALogP 3.19, HBA 6, HBD 2, PSA 73.39, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CC(F)(F)F)C(=O)O
InChIKey: UIDIPZWJYQJSDR-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 459.46, ALogP 5.95, HBA 4, HBD 1, PSA 72.56, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2NC2CC3CCC2C3)nc1
InChIKey: BITIDZWJAWDFKI-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.45, ALogP 3.08, HBA 7, HBD 1, PSA 100.67, QED 0.82
Compound (SMILES): C[C@@H]1C[C@H](C)CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: CGKDLJCZYRRZKF-PHIMTYICSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.45, ALogP 2.21, HBA 7, HBD 1, PSA 117.9, QED 0.83
Compound (SMILES): Cc1cc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)ccc1N
InChIKey: IHYCMGLIWJZXQG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at closed state of GFP-tagged GluA2Qflip isoform (unknown origin) expressed in HEK293S cells assessed as reduction in glutamate-induced current response in presence of 0.1 mM glutamate by whole cell assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.35, ALogP 1.77, HBA 5, HBD 2, PSA 85.94, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1c(F)cccc1F
InChIKey: SYNTUPUQVNSORL-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 315.35, ALogP 2.08, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): Cc1cc(O)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: JHIRQFRARONYDB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 399.39, ALogP 2.79, HBA 8, HBD 3, PSA 143.42, QED 0.34
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)sc3C)ccc21
InChIKey: MDOUYVQGTYTRTO-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.56, ALogP 5.88, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3noc(-c4ccccc4)n3)ccc21
InChIKey: ZQDIFUYLRKDKJY-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 4.5, HBA 5, HBD 1, PSA 85.45, QED 0.61
Compound (SMILES): COC1(C#CC(O)(Cc2ccccc2)Cc2ccccc2)CN2CCC1CC2
InChIKey: JGAVKZMDPWRTHU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 3161 nM (pChEMBL 5.5)
Descriptors: MW 375.51, ALogP 3.32, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCn3nc(-c4ccccc4)cc3C)ccc21
InChIKey: ZCZWMWGKTOSREI-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 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.51, ALogP 5.08, HBA 4, HBD 1, PSA 64.35, QED 0.57
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3c(C)noc3C)ccc21
InChIKey: CBEWCJJVGVJDMZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 72.56, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)c1ccccc1
InChIKey: QKPYEQQRCXWJFK-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 279.37, ALogP 1.8, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): COC(=O)NC(=S)NC(=O)NC(C)(C)C
InChIKey: GNKKTRZHKURQSE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 233.29, ALogP 0.72, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NC(=S)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: XCAYTDAYWVPJSF-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.28, ALogP 2.87, HBA 4, HBD 3, PSA 79.46, QED 0.71
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C(C)C)ccc21
InChIKey: NKDBDGNBJJKZEW-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 433.55, ALogP 6.23, HBA 4, HBD 1, PSA 72.56, QED 0.43
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3-c3ccccc3)ccc21
InChIKey: QZUUHGLXJRUESM-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 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.57, ALogP 6.77, HBA 4, HBD 1, PSA 72.56, QED 0.29
Compound (SMILES): COC1(C#CC(O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2
InChIKey: JHVGODZODVAJRI-UHFFFAOYSA-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 361.49, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(Cl)cc21
InChIKey: HTJDIOVINXLWIY-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 439.94, ALogP 6.07, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: UCSJYZPVAKXKNQ-HZYVHMACSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.58, ALogP -8.16, HBA 15, HBD 12, PSA 336.43, QED 0.07
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: SPIWAGYTSCJHFA-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.42, ALogP 2.94, HBA 7, HBD 1, PSA 100.67, QED 0.85
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIKey: GRLVSXKWMZHINP-PHIMTYICSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.43, ALogP 2.09, HBA 8, HBD 0, PSA 101.11, QED 0.76
Compound (SMILES): c1ccc(Cn2ccnc2C2(c3ccccc3)CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: GBQVVZACPWMCCH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 450.61, ALogP 6.13, HBA 5, HBD 0, PSA 33.95, QED 0.32
Compound (SMILES): Cn1c(N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)nc2ccccc21
InChIKey: CIOACIDRNFVYNA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 447.59, ALogP 5.4, HBA 5, HBD 0, PSA 38.88, QED 0.36
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: YWQJYQXTAXGYCH-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.41, ALogP 2.18, HBA 7, HBD 2, PSA 126.69, QED 0.81
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: QBVVHMADTHFSDR-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.4, ALogP 2.26, HBA 7, HBD 2, PSA 126.69, QED 0.81
Compound (SMILES): CCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: DOPPCIJSZDLDRV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 427.44, ALogP 3.48, HBA 8, HBD 2, PSA 132.42, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C[C@H](C)O1
InChIKey: RQSQXMFOUVPKDM-AOOOYVTPSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.42, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.8
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C)C(=O)O
InChIKey: RHCUEKCLUOBRJM-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 391.47, ALogP 5.02, HBA 4, HBD 1, PSA 72.56, QED 0.61
Compound (SMILES): CCC(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cn1
InChIKey: VHLYTIFNSPNJJH-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.4, ALogP 2.26, HBA 7, HBD 2, PSA 126.69, QED 0.76
Compound (SMILES): CC1CC(C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: DZKALGUJNSRMHC-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 428.44, ALogP 2.29, HBA 7, HBD 1, PSA 117.9, QED 0.8
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3c(-c4ccccc4)noc3C)ccc21
InChIKey: ZBVFQLFYXGPTBW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.49, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCn3ncc4ccccc4c3=O)ccc21
InChIKey: NRMZHZYCKVOUPX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.62, HBA 5, HBD 1, PSA 81.42, QED 0.66
Compound (SMILES): N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NCC1CCCO1
InChIKey: OHHOEBPZBMYVLT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.39, ALogP 1.4, HBA 8, HBD 2, PSA 135.92, QED 0.75
Compound (SMILES): COC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: XCTRZHKSHWYFCX-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.47, ALogP 4.4, HBA 5, HBD 1, PSA 81.79, QED 0.6
Compound (SMILES): CC(C)(CNC(=O)Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: PQMASEVATAUGTO-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.4, ALogP 6.25, HBA 4, HBD 4, PSA 102.93, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: YTNFLFXQFWBCKN-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: OPVHPVTWTLCGCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 395.53, ALogP 3.27, HBA 4, HBD 0, PSA 55.2, QED 0.67
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): NS(=O)(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: WTSCLWNVCQRQHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 396.52, ALogP 2.52, HBA 4, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: MFZZZRBZKVFGHR-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 417.54, ALogP 4.39, HBA 6, HBD 2, PSA 70.15, QED 0.47
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: FBLAYKAWVSYTGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.61, ALogP 4.67, HBA 4, HBD 1, PSA 67.23, QED 0.43
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: RHPZNJJJKFQSAG-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.58, ALogP 4.93, HBA 6, HBD 2, PSA 70.15, QED 0.42
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccc(C)cc2)c2ccc(C)cc2)CN2CCC1CC2
InChIKey: MMMQUSWLVGQDBX-XMMPIXPASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.51, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: JLXQEIJQQFICLH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 416.89, ALogP 4.22, HBA 6, HBD 2, PSA 89.28, QED 0.6
Compound (SMILES): CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: MWOSGLAQFXIQPU-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 446.92, ALogP 4.31, HBA 7, HBD 2, PSA 98.51, QED 0.52
Compound (SMILES): O=C(NCCN1CCC(Cc2c[nH]cn2)CC1)c1ccc(Cl)cc1
InChIKey: YTGVZVLIORPGHV-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 346.86, ALogP 2.75, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2
InChIKey: YBHBMQZXDTYBSG-JOCHJYFZSA-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 383.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: HHRJZEIOBZQYGL-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 299.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.15, QED 0.8
Compound (SMILES): Clc1cccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: NTZNXGDCVGYNSB-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 333.86, ALogP 3.79, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Clc1cccc(NCCCN2CCC(Cc3c[nH]cn3)CC2)c1
InChIKey: HGOPHNQJFNTAEL-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 332.88, ALogP 3.82, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccc(C)c2)c2cccc(C)c2)CN2CCC1CC2
InChIKey: CGVBUQQTPXIKLP-XMMPIXPASA-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 375.51, ALogP 3.65, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CO[C@]1(C#CC(O)(c2cccs2)c2cccs2)CN2CCC1CC2
InChIKey: CHFVEWGLPHGQML-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 359.52, ALogP 3.16, HBA 5, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(Cl)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KDLPGEPENKAHRB-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5C(F)(F)F)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: JMGVPHKAJLBFKK-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 527.51, ALogP 4.29, HBA 9, HBD 1, PSA 116.53, QED 0.32
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccsc2)c2ccsc2)CN2CCC1CC2
InChIKey: LABGCBWSNGTBPM-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.52, ALogP 3.16, HBA 5, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5cccc(OC)c5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: BKOBBKIEQUOBRF-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 489.54, ALogP 3.28, HBA 10, HBD 1, PSA 125.76, QED 0.34
Compound (SMILES): COC1(C#CC(O)(c2ccccn2)C2CCCC2)CN2CCC1CC2
InChIKey: WVXKZFBGVXVVRR-UHFFFAOYSA-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 340.47, ALogP 2.57, HBA 4, HBD 1, PSA 45.59, QED 0.86
Compound (SMILES): CC[C@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-JTHBVZDNSA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC[C@@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-GGAORHGYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): O=S(=O)(CCCN1CCC(Cc2c[nH]cn2)CC1)c1ccccc1
InChIKey: ZJMXRCKEOJNSHX-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.48, ALogP 2.53, HBA 4, HBD 1, PSA 66.06, QED 0.84
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: ALNKZWZEELZRCE-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.6, ALogP 5.27, HBA 6, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): Oc1cc(-c2[nH]c(-c3ccco3)nc2-c2ccncc2)ccc1Cl
InChIKey: AIHXMCSSAUGRNS-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 337.77, ALogP 4.76, HBA 4, HBD 2, PSA 74.94, QED 0.56
Compound (SMILES): Oc1cc(-c2[nH]cnc2-c2ccncc2)ccc1Cl
InChIKey: ZMJGBZMGACHTLA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 271.71, ALogP 3.5, HBA 3, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): N#Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cn2)c1NC1CC2CCC1C2
InChIKey: QLPWKFGKRINDFG-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.42, ALogP 2.41, HBA 7, HBD 2, PSA 126.69, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)C1CC1
InChIKey: OOLVQJBWJFELGB-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.51, ALogP 5.41, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): NCc1ccc(-c2nc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UOHHVCYLYIQXFG-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 376.85, ALogP 4.62, HBA 4, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-FYYLOGMGSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC[C@H](C(=O)O)[C@@H]1CCc2cc(OCCc3nc(-c4ccc(C)cc4)oc3C)ccc21
InChIKey: PVTZPAMEGKOLDH-GMAHTHKFSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.52, ALogP 5.72, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: LTXDSDHSYJQXHG-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 370.45, ALogP 2.48, HBA 5, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): CC(C)(CN)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: YRHGMGAVJILIGS-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 342.83, ALogP 3.73, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): CC(C)[C@H](C(=O)NC(=S)NC(=O)NC(C)(C)C)c1ccc(Cl)cc1
InChIKey: OTSANFJHXGECNR-ZDUSSCGKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 369.92, ALogP 3.58, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): O=C(CCN1CCC(Cc2c[nH]cn2)CC1)NC1CCCCC1
InChIKey: NBIJVGRCJJYORZ-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 318.47, ALogP 2.5, HBA 3, HBD 2, PSA 61.02, QED 0.85
Compound (SMILES): CO[C@]1(C#CC(O)C2c3ccccc3C=Cc3ccccc32)CN2CCC1CC2
InChIKey: MFJMNDSAKGEJIM-JUERFOTFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.51, ALogP 3.78, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: JKGOUELCADFHSY-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.88, ALogP 3.18, HBA 5, HBD 3, PSA 94.14, QED 0.53
Compound (SMILES): CC(C)(CNS(C)(=O)=O)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1
InChIKey: CMKGLLDJHXJPIV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 420.92, ALogP 3.32, HBA 5, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccccc5Cl)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: LZJYHGFREOFXEY-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 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2n(CCC)c1=O
InChIKey: KUJVZIZZBPNWDC-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 493.96, ALogP 3.93, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): Cc1c(COc2ccc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)oc2ccccc12
InChIKey: CNVJYZPKUZXAML-MUUNZHRXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.63, ALogP 5.96, HBA 5, HBD 2, PSA 105.84, QED 0.23
Compound (SMILES): CC[C@@H](C(=O)O)[C@H]1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-UYAOXDASSA-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): Cc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1
InChIKey: LHOWPDRNDVSXJJ-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 419.57, ALogP 3.55, HBA 4, HBD 2, PSA 55.81, QED 0.8
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccncc1)CC2
InChIKey: HWBKBKKWKOQEOX-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=C(CCCN1CCC(Cc2c[nH]cn2)CC1)Nc1ccc(Cl)cc1
InChIKey: RQEBRRGWINRLJB-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.89, ALogP 3.74, HBA 3, HBD 2, PSA 61.02, QED 0.79
Compound (SMILES): O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCCC1
InChIKey: GZFMMFGWWBYZDS-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 400.51, ALogP 5.34, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): NCCNC(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: SFJIDFPJXATQEW-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 389.48, ALogP 3.79, HBA 6, HBD 3, PSA 92.93, QED 0.47