lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: NQNGEKBGISIOGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 432.33, ALogP 5.91, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCOC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
InChIKey: LLOHDKPSKQNASI-SECBINFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 275.31, ALogP 2.12, HBA 4, HBD 2, PSA 79.79, QED 0.89
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: OYFKPUPGRGTQPT-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 337.38, ALogP 3.3, HBA 4, HBD 2, PSA 79.79, QED 0.9
Compound (SMILES): Cc1ccc(-n2cnnc2NS(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2S)cc1
InChIKey: PUVATWBAZBFXQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.01, ALogP 4.57, HBA 7, HBD 3, PSA 105.98, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(Cl)cc2)c(S)cc1Cl
InChIKey: XPRKYESSVNGXIG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.42, ALogP 4.92, HBA 7, HBD 3, PSA 105.98, QED 0.31
Compound (SMILES): CCCCN1CCc2cccc(O)c2CC1
InChIKey: LLOMAHVTVGHSNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CC[C@@H](C)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: LDXQLWNPGRANTO-GOSISDBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 573.54, ALogP 7.09, HBA 4, HBD 0, PSA 55.2, QED 0.25
Compound (SMILES): Cc1ccccc1N1C(=O)NCc2nc(Sc3ccc(F)cc3Cl)ccc21
InChIKey: NMIPNOFQZFCFCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of Mitogen-activated protein kinase p38 beta at 1000 nM
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.88, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CC(NS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)c1ccccc1CC(=O)O
InChIKey: LJWVDVWDAOWJAC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 526.61, ALogP 5.63, HBA 5, HBD 2, PSA 105.59, QED 0.26
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: NTBGNSLILYZHOK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.49, ALogP 3.96, HBA 7, HBD 1, PSA 93.9, QED 0.32
Compound (SMILES): CCCNc1c(C(=O)c2ccccc2)c(C)nn1-c1ccccc1
InChIKey: LAIFIQRMXMAJQZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.41, ALogP 4.23, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCC(C)(C)C(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: XESDRRBNSZCYRY-XGJRVREISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 542.79, ALogP 4.88, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: ACBHSAPSEHIMSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.89, ALogP 5.01, HBA 5, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CCCO)C2
InChIKey: WCVBVPMCCSTCON-XFSSTXOUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 517.74, ALogP 2.71, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: ZLUILTZQJPVJRD-JLRUASKGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.64, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cn1cncc1C(OCc1c(-c2cccc(Cl)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AECLAEDYDCKFJG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation of H-ras transformed NIH3T3 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.93, ALogP 4.49, HBA 7, HBD 0, PSA 96.63, QED 0.41
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-ZETCQYMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: JLPKBIXXUUALFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccc(O)cc2)C1.CS(=O)(=O)O
InChIKey: UJPDJVFELBMGHX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine agonist (Dopamine receptor D1) activity was measured as increase in cAMP formation relative to maximum increase in dopamine-sensitive adenylate cyclase
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.83, ALogP 3.63, HBA 4, HBD 3, PSA 63.93, QED 0.59
Compound (SMILES): CCCCNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: ANOOKLPIDKBMTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 374.51, ALogP 4.55, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1
InChIKey: UXDGDQYUYBHVLZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 455.48, ALogP 5.23, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CCC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: ZSJLKPFKJJRRGN-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 463.49, ALogP 1.64, HBA 5, HBD 2, PSA 124.09, QED 0.57
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CCS(N)(=O)=O)C2
InChIKey: ANDSYCDCWZVJBU-XPGHFMRJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 566.79, ALogP 1.61, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CCC#N)C2
InChIKey: WNJBAMXXDDUSRG-XFSSTXOUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 512.72, ALogP 3.24, HBA 5, HBD 2, PSA 116.29, QED 0.58
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccc(O)cc2)C1.CS(=O)(=O)O
InChIKey: LZUHKFHHJRXFNF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine agonist (Dopamine receptor D1) activity was measured as increase in cAMP formation relative to maximum increase in dopamine-sensitive adenylate cyclase
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.28, ALogP 3.74, HBA 4, HBD 3, PSA 63.93, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-HNOPWVNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HIRORZRJMOACBO-ASBWPPIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1331.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C[C@]13C[C@H]4C[C@H](C[C@H](C4)C1)C3)C2
InChIKey: OVIRLFYMFKVGMU-NWJVZSKRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 578.86, ALogP 6.21, HBA 3, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): COc1ccccc1CC1=C(Nc2ccc(C3=NNC(=O)CC3C)cc2)CCCC1=O
InChIKey: COEVDPWUZRPZIC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 417.51, ALogP 4.22, HBA 5, HBD 2, PSA 79.79, QED 0.74
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3F)C(=O)CCC2)cc1F
InChIKey: VDLINFRONRFGGR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): CC(=O)NCC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: OSXWQCSWNZWUDG-VYCLJVNGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 486.68, ALogP 3.46, HBA 4, HBD 2, PSA 86.71, QED 0.64
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C1(CNC(=O)O1)C2
InChIKey: RHXIJMSJHBWVDD-DGACUGMISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.61, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1
InChIKey: BZKVKMVLJFZIQQ-RQZHXJHFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 436.56, ALogP 4.95, HBA 4, HBD 0, PSA 39.15, QED 0.54
Compound (SMILES): COC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: VXSSRLZOYFLVBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.41, ALogP 3.81, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CNC(=O)N1)C2
InChIKey: FSLYAGAKVJQCBD-KZVAKWDOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.69, ALogP 2.29, HBA 4, HBD 3, PSA 107.61, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](C(=O)[C@H](N)CC(N)=O)C2
InChIKey: FUVLBFHIEHVTRJ-BMWKMAGWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.69, ALogP 2.51, HBA 5, HBD 2, PSA 123.56, QED 0.59
Compound (SMILES): O=C(O)CCCc1ccc(C(=O)NCc2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: ASIJUEKTYNGSNT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.53, ALogP 5.15, HBA 4, HBD 2, PSA 88.52, QED 0.35
Compound (SMILES): CNC(=O)Nc1nc(C)c(C(=O)Nc2c(C)cc(C)cc2C)s1
InChIKey: WNFQUYWUNGWFPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 332.43, ALogP 3.38, HBA 4, HBD 3, PSA 83.12, QED 0.81
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(/N=N/c3cc4ccccc4cc3O)cc2)s1
InChIKey: IOYBPHQEXJWXQK-GHVJWSGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.51, ALogP 5.53, HBA 7, HBD 2, PSA 104.01, QED 0.41
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN1C(=O)CNC1=O)C2
InChIKey: VKCKRALUDJZNMN-PHXCCWLDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 513.66, ALogP 2.49, HBA 5, HBD 2, PSA 107.02, QED 0.59
Compound (SMILES): CC(C)CC1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: RSSKQQUKMAAQJL-FNZAGENKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 541.76, ALogP 4.46, HBA 4, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): O=C(O)c1ccc(COCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: FMGLZKFNKJDYEA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 449.51, ALogP 6.38, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(=O)C1=O)C2
InChIKey: PGAUQYJGPBUCRZ-ZTEVPRNISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.63, ALogP 2.57, HBA 5, HBD 1, PSA 103.86, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CN1CC[C@H](N)C1=O)C2
InChIKey: SMTSPXQKAISTBU-KXPNLRIWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 542.75, ALogP 2.17, HBA 5, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CC(C(N)=O)[C@@H](N)C(=O)[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: ROLGRBIPLHLTHU-ZNFYXGPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 515.72, ALogP 2.76, HBA 5, HBD 2, PSA 123.56, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: YKIPORXJATYHIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 361.47, ALogP 4.67, HBA 5, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)c3ccccc3)nc2C)c(C)c1
InChIKey: LEOANBUEWRQPOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.49, ALogP 4.88, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CN1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: MKBUVNCINSZLGY-SBQVMTCPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 499.68, ALogP 3.39, HBA 4, HBD 0, PSA 78, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1OC
InChIKey: FVLACUSBWOWYAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.42, ALogP 4.57, HBA 5, HBD 1, PSA 73.34, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: AQCMDBDNERGAJQ-DMBDEIPHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 638.84, ALogP 2.32, HBA 6, HBD 4, PSA 167.35, QED 0.29
Compound (SMILES): CC(C(=O)NCc1ccc(-c2nn[nH]n2)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: LNVWENSCRCDQIR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 514.59, ALogP 5.57, HBA 6, HBD 2, PSA 105.68, QED 0.28
Compound (SMILES): O=C(O)c1cc2ccccc2c(/N=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1O
InChIKey: SVWTXANWDCROMS-GHVJWSGMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 454.49, ALogP 4.92, HBA 8, HBD 3, PSA 141.31, QED 0.35
Compound (SMILES): CC(Nc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: QPAIAAWBFFTOPZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 265.36, ALogP 3.16, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)cc1
InChIKey: RJDGUOVDCSODNG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidine from I1 receptor imidazoline binding site in Sprague-Dawley rat kidney cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 251.33, ALogP 2.77, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccncc1)C2
InChIKey: HLXXQCXRVPQYRE-SDDUWZMOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.74, ALogP 4.15, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CCNC1=O)C2
InChIKey: KWNDVCGBDHUWCG-LIXHSBQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 471.67, ALogP 3.52, HBA 3, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2F)C(c2ccc(O)cc2)C1.CS(=O)(=O)O
InChIKey: DNBITVJQNPXOET-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Dopamine agonist (Dopamine receptor D1) activity was measured as increase in cAMP formation relative to maximum increase in dopamine-sensitive adenylate cyclase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 329.37, ALogP 3.12, HBA 4, HBD 3, PSA 63.93, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1nnn[nH]1)C2
InChIKey: JKTUEPGFZMZOAR-AOLGGSBGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 554.72, ALogP 2.2, HBA 7, HBD 3, PSA 141.17, QED 0.45
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1ccncc1)C2
InChIKey: VMHDOEZJJPNJJT-WHODAWOQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 563.76, ALogP 4.08, HBA 5, HBD 2, PSA 99.6, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCCc1ccccc1)C2
InChIKey: PBKNULAUHODHIM-BXLMYXQVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79, ALogP 5.63, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): Cc1cc(Br)cc(C)c1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: DATBTZXMDPSUJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.36, ALogP 5.43, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): CC1NC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: XKRAXWBJKDBLFM-GERBILSOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 499.68, ALogP 3.43, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C3CC(O)CN3C1=O)C2
InChIKey: WBFAZXFLVKDXPO-PAIAWPPISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 541.71, ALogP 2.89, HBA 5, HBD 1, PSA 98.23, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCN)C2
InChIKey: HRJSXSSUQRUMKA-VNHOOUBUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 601.81, ALogP 1.71, HBA 6, HBD 4, PSA 164.69, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CS(N)(=O)=O)C2
InChIKey: QMSVWHNHZZVHTH-HMCJUOSXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.76, ALogP 1.22, HBA 6, HBD 3, PSA 152.66, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(Nc3ccc(S(=O)(=O)N(CCO)CCO)cc3)ccc(O)c21
InChIKey: RWRVDPVYYPGYQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.51, ALogP 1.89, HBA 8, HBD 4, PSA 144.24, QED 0.28
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4scc(C)c4ncn23)c(S)cc1Cl
InChIKey: RMRQBGAYOVPHPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.95, ALogP 3.7, HBA 8, HBD 2, PSA 89.25, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: QPBVMPSYTAHRNI-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.61, ALogP 3.2, HBA 5, HBD 2, PSA 124.09, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3ccc4ccccc4n23)c(S)cc1Cl
InChIKey: OTNSBJCOIDJKPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.9, ALogP 3.93, HBA 6, HBD 2, PSA 76.36, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(CC(=O)O)C1=O)C2
InChIKey: WNESVHIUEBKESY-LUSSHDGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.7, ALogP 3.34, HBA 5, HBD 1, PSA 112.06, QED 0.55
Compound (SMILES): Cc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VORNGVYSIPQDMN-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 383.68, ALogP 4.73, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)C1=CCC(=O)N=C1)C2
InChIKey: UCRBDPQOKDYQKA-XGJRVREISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.74, ALogP 3.37, HBA 5, HBD 2, PSA 116.14, QED 0.53
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1nc(O)cc2cc(O)c(O)cc12
InChIKey: JDHSEPKENKFHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08833
Assay: The compound was tested for binding affinity against insulin-like growth factor binding protein 1
Measurement: Ki = 34.23 nM (pChEMBL 7.46999979019165)
Descriptors: MW 313.26, ALogP 1.99, HBA 7, HBD 5, PSA 131.11, QED 0.36
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1ccccc1)C2
InChIKey: SOFJTVINDOUOCN-LMGPPYNSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 520.74, ALogP 4.85, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1ccccc1)C2
InChIKey: LGHZXVDXMDCFKM-OBNYREETSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.77, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4c(C)csc4ncn23)c(S)cc1Cl
InChIKey: LWCSJMGLMUXLOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.95, ALogP 3.7, HBA 8, HBD 2, PSA 89.25, QED 0.49
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIKey: DSGCCMREQQELEM-YTIJQFLQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 369.43, ALogP 1.51, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): Cn1cnc(CC(=O)NC(CCS(C)(=O)=O)C(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: WHPAWLNOEGXKCE-RDCGHXLXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 687.93, ALogP 2.5, HBA 8, HBD 2, PSA 147.54, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: CCTOAPPCWGJDKF-PKCCXPMWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 673.9, ALogP 2.49, HBA 7, HBD 3, PSA 158.4, QED 0.33
Compound (SMILES): CCC(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1c[nH]cn1
InChIKey: FTEHUKIZKTWEGZ-CFUOFIDMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.76, ALogP 4.52, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=C(Nc1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)OCc1ccc(C(=O)O)cc1
InChIKey: ZSAJKFANKIXZJV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 478.5, ALogP 6.41, HBA 5, HBD 2, PSA 97.75, QED 0.28
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccccc1)C2
InChIKey: SOFJTVINDOUOCN-YHZWXPKMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 520.74, ALogP 4.85, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)/C(=N\O)C2
InChIKey: YVASKGYNFLBHEH-WQBDFVNYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.57, ALogP 4.03, HBA 4, HBD 1, PSA 69.97, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
InChIKey: AAIYKQCKJSUOEL-WZONZLPQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.56, ALogP 3.77, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccccc1)C2
InChIKey: QFWZTWHBJJQSER-WHODAWOQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 548.75, ALogP 4.75, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)Cc1c[nH]cn1)C2
InChIKey: WSVMEWCUCBPFII-GOQOSDJISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 552.74, ALogP 3.41, HBA 5, HBD 3, PSA 115.39, QED 0.46
Compound (SMILES): COC(=O)CNC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: LWDKASHNXAPSEH-SBQVMTCPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.69, ALogP 2.96, HBA 5, HBD 2, PSA 104.81, QED 0.56
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: GHMKQBWHPQMXSH-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): Cc1cccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c1
InChIKey: CKASEGPMUKHNQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIKey: YSHJTCFCQHGIAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 359.82, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1cccnc1)C2
InChIKey: UXAUNHSXCRAYSY-SDDUWZMOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 549.74, ALogP 4.15, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)c1ccccn1)C2
InChIKey: YGLPGRQCTMUUOY-XGJRVREISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.74, ALogP 4.15, HBA 5, HBD 2, PSA 99.6, QED 0.54
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenergic alpha-2C receptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccccc1)C2
InChIKey: OWCYZMRCKVMNDM-MQRABVPWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.71, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): O=C(NCCc1ccc(-c2nn[nH]n2)cc1)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: WRUOBLKMAADSPN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.56, ALogP 5.12, HBA 6, HBD 2, PSA 105.68, QED 0.3
Compound (SMILES): c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-MSOLQXFVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3c[nH]cn3)C1=O)C2
InChIKey: ORUIMDPDDQOBCV-YDIMZXDKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 565.74, ALogP 3.68, HBA 5, HBD 1, PSA 106.68, QED 0.54
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3c[nH]cn3)C1=O)C2
InChIKey: ULDLMDSZWNDNIE-RNWQELCDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 565.74, ALogP 3.38, HBA 5, HBD 2, PSA 115.47, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)c(C)c1
InChIKey: MFHBPLPHXUAKAX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-YXFRXOEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1345.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-YNGBKCFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1333.61
Compound (SMILES): O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ISIFFAWUROEFAE-AEBAATFDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 691.79, ALogP 4.93, HBA 6, HBD 6, PSA 182.48, QED 0.1
Compound (SMILES): CCCS(=O)(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: QACRDKDGECAJPD-VIICAESSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 508.75, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): CC1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: FYOWCEWBSIGRDW-FWZMRBANSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.71, ALogP 4.5, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CCNC(=O)CC1CN3CCC1CC3)C2
InChIKey: XMJCFEKRSSAQAP-LSRUWUBZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 595.85, ALogP 4.17, HBA 5, HBD 2, PSA 89.95, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3cccnc3)C1=O)C2
InChIKey: AQDYZKSTTFQUMN-NXXSGFEQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 576.76, ALogP 4.05, HBA 5, HBD 1, PSA 99.68, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1[nH]cnc1Br)C2
InChIKey: UFPGSTHWQHISPR-FPUALCIBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 589.6, ALogP 4.34, HBA 4, HBD 2, PSA 95.16, QED 0.52
Compound (SMILES): CC(C)(C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C)c1c[nH]cn1
InChIKey: SRWBFDABAOKZPN-ROZHPIASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.76, ALogP 4.31, HBA 4, HBD 2, PSA 95.16, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)n(-c3ccccn3)n2)c(S)cc1Cl
InChIKey: OGAWKMXCINNTTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 396.89, ALogP 2.3, HBA 8, HBD 3, PSA 115.79, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(CC(=O)Nc3nn[nH]n3)C1=O)C2
InChIKey: LYNOJZAFWZEKEI-VKKCPAQBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 609.75, ALogP 2.41, HBA 8, HBD 2, PSA 158.32, QED 0.45