lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: BVRFXIANOFPFCV-MUUNZHRXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human Bradykinin receptor B2 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 602.12, ALogP 4.11, HBA 6, HBD 3, PSA 119.97, QED 0.28
Compound (SMILES): CCC(=O)NCCN1c2ccccc2C=Cc2ccc(OC)cc21
InChIKey: DWVGJIJFGSESQJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.41, ALogP 3.84, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: CYLPEAGZGXLCHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.45, ALogP 1.69, HBA 10, HBD 1, PSA 110.84, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCS(=O)(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: JDCXFBDZIJWEFO-PLCYUVIZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 927.3, ALogP 8.51, HBA 8, HBD 4, PSA 155.68, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AOIBSIQVRJDUOX-RPBDTDFQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]65)C4)cc3)C[C@@]21C
InChIKey: ORDNJQTVJHVJCV-FHEBZFEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 820.17, ALogP 9.9, HBA 6, HBD 3, PSA 107.3, QED 0.2
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5CC[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AMMAPMZPLVZOJN-XYKBMHMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 820.17, ALogP 9.9, HBA 6, HBD 3, PSA 107.3, QED 0.2
Compound (SMILES): Cc1[nH]cnc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: HLMWKCMXNWJGGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.42, ALogP 0.72, HBA 10, HBD 2, PSA 130.29, QED 0.53
Compound (SMILES): C[N+]1=C(CCC(=O)NCCCCCC(=O)NCCCCN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)C=C/C1=C/c1ccc(-c2cccs2)n1[BH-](F)F
InChIKey: PXDDSDZCUSSNAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 865.86
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)N(C)CCCCCC(=O)NCCOCCOCCN4CCN(CC(=O)N5c6ccccc6C(=O)Nc6cccnc65)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YPGOOSHLVXFFCQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Apparent dissociation constant for human muscarinic receptor M1 from FRET based binding assay
Measurement: Kd = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1136.41
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZXLLCXLNSMTQMA-DAZBKPSJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 595.7, ALogP 0.71, HBA 7, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: WMJDFJUTYPFTKN-NELKFLMZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 643.74, ALogP 1.3, HBA 7, HBD 6, PSA 191.16, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C)C(=O)O)cc3)C[C@@]21C
InChIKey: RFZAHUIHPLZLLA-LXGVTRKRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 921.23, ALogP 7.64, HBA 8, HBD 6, PSA 184.7, QED 0.12
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: DLXBCJBMEVKPIX-DYIFYJHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): Cn1cc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(Cl)n1
InChIKey: JDERYDAHOBOTQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.86, ALogP 1.07, HBA 11, HBD 1, PSA 119.43, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(CCCc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WHUCZRVZUAYCLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.48, ALogP 2.12, HBA 9, HBD 1, PSA 101.61, QED 0.52
Compound (SMILES): Cc1nc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c[nH]1
InChIKey: KFRYCYSCLMCDDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.42, ALogP 0.72, HBA 10, HBD 2, PSA 130.29, QED 0.53
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SDXWDHXHERWGDY-ZOCRLUIKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 891.25, ALogP 9.1, HBA 7, HBD 4, PSA 138.61, QED 0.16
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SCLTZUGPKWXVDE-IBSXURLBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 892.24, ALogP 8.5, HBA 7, HBD 5, PSA 150.64, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1
InChIKey: CVCBPGCZOPVFKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.47, ALogP 6.06, HBA 4, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CSc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1
InChIKey: DCYGPUNFYABRST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 466.56, ALogP 5.91, HBA 5, HBD 0, PSA 64.35, QED 0.34
Compound (SMILES): Cc1ccc(Nc2ncnn3cccc23)cc1O
InChIKey: QVHFAUADDZADAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 240.27, ALogP 2.49, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ncnn3ccc(C)c23)cc1O
InChIKey: ATRMGRIXDIZXRO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CC1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CC(C)N1
InChIKey: QDDPPGFVMRPNTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): CC(=O)NCC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: TYDIIFOJEQOKKN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 292.34, ALogP 2.97, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: UOOUZFYQYISYMV-HYUJZPPJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.64, ALogP 0.07, HBA 7, HBD 6, PSA 191.16, QED 0.21
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RJBNWXOQBZXPPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl
InChIKey: BTPRCXIXYZWERG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Selectivity for recombinant human adenosine A1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 482.86, ALogP 2.09, HBA 11, HBD 1, PSA 119.43, QED 0.47
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(-n2cnnc2)cc1
InChIKey: IJVAIFAULSWKOA-XMMPIXPASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human Bradykinin receptor B2 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 585.47, ALogP 3.84, HBA 7, HBD 2, PSA 126.29, QED 0.32
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C
InChIKey: ZDCMJDVSSLHLLQ-GCNJZUOMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.59, ALogP 4.93, HBA 3, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AFESNDPGXPZTOQ-MESGNEMJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): CN1CCN=C1c1ccc(CCNC(=O)C[C@@H]2C(=O)Nc3ccc(Cl)cc3N2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: HVOUBEKGFNNHEI-GDLZYMKVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human Bradykinin receptor B2 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 616.14, ALogP 4.45, HBA 6, HBD 2, PSA 111.18, QED 0.3
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(-c2ncc[nH]2)cc1
InChIKey: SLVFSRDJYKZSDK-MUUNZHRXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human Bradykinin receptor B2 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 600.1, ALogP 5.15, HBA 5, HBD 3, PSA 124.26, QED 0.23
Compound (SMILES): NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AILVBOHFGXNHCC-TZPCGENMSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity (radioligand) to human Bradykinin receptor B1 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay; value ranges from 0.1-0.2 nM
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 1032.21
Compound (SMILES): CC(=O)NCCN1c2ccccc2C=Cc2ccccc21
InChIKey: IFQPBACYXLNRAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 278.36, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Nc1nc(N2CCN(Cc3ccncc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ONKPUAFILFNANB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.41, ALogP 1.08, HBA 10, HBD 1, PSA 114.5, QED 0.56
Compound (SMILES): Cc1ncccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: OKRIENOGRUNHAX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 391.44, ALogP 1.39, HBA 10, HBD 1, PSA 114.5, QED 0.55
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: HYJYRDCPGUEYND-XMMPIXPASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit bradykinin B1 receptor
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 586.5, ALogP 3.61, HBA 6, HBD 3, PSA 119.97, QED 0.37
Compound (SMILES): Nc1nc(N2CCN(Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: XYTFWOCEJXZMBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.47, ALogP 2.23, HBA 10, HBD 1, PSA 114.5, QED 0.46
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
InChIKey: XYVOFUHXLRVWII-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q9BDQ5
Assay: Binding affinity of the [35S]- radiolabeled compound to dog Bradykinin receptor B1
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 567.67, ALogP 3.45, HBA 6, HBD 3, PSA 119.97, QED 0.3
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)ccc(F)c3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: AXSTVTUNUISZFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 430.39, ALogP 2.1, HBA 9, HBD 1, PSA 101.61, QED 0.49
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OJLKUGHWQOZDMH-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.62, ALogP 1.21, HBA 6, HBD 5, PSA 162.06, QED 0.3
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)cncc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: WHALMEZLXLYARI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 446.3, ALogP 2.39, HBA 10, HBD 1, PSA 114.5, QED 0.5
Compound (SMILES): N/C(=N/O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1
InChIKey: UTRNOVASSGSOCT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 342.14, ALogP 3.79, HBA 5, HBD 2, PSA 110.98, QED 0.29
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: ICMNXRDZVAGHPS-KOVGRZQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 893.22, ALogP 7.99, HBA 8, HBD 5, PSA 156.63, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SSWOCFCYROEANS-UPGCFDGXSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human Thyroid hormone receptor beta
Measurement: Ki > 2250 nM (pChEMBL 5.6479997634887695)
Descriptors: MW 943.3, ALogP 7.79, HBA 9, HBD 5, PSA 173.7, QED 0.1
Compound (SMILES): O=c1cc(C23CC4CC(CC(C4)C2)C3)oc2ccc(CO)cc12
InChIKey: JACCBKMEQHRQTB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 ~ 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.39, ALogP 3.75, HBA 3, HBD 1, PSA 50.44, QED 0.92
Compound (SMILES): O=C(NC1CCCC1)C(c1ccncc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: PBRXEZLGZJJWLK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.66, ALogP 4.04, HBA 5, HBD 2, PSA 90.56, QED 0.43
Compound (SMILES): COC1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C)cc3)n2)CCCO1
InChIKey: XMAKNORZQOWEMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 412.51, ALogP 3.86, HBA 6, HBD 0, PSA 70.42, QED 0.64
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: FXSJZDLVCLGPJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.31, ALogP 2.99, HBA 9, HBD 1, PSA 101.61, QED 0.51
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C
InChIKey: JQLNZCZBMMUFJH-YTQUADARSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.57, ALogP 1.48, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RSLDGUYQXPXIQF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.41, ALogP 1.08, HBA 10, HBD 1, PSA 114.5, QED 0.56
Compound (SMILES): Nc1nc(N2CCN(Cc3cccnc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: VOTMFSBOTDUFIW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 377.41, ALogP 1.08, HBA 10, HBD 1, PSA 114.5, QED 0.56
Compound (SMILES): N/C(=N/O)c1ccc(Oc2c(Cl)cncc2Cl)cc1
InChIKey: GQLWJSLITHXMLU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 298.13, ALogP 3.28, HBA 4, HBD 2, PSA 80.73, QED 0.39
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)ccc(F)c3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: VJTCMSYLZDSGGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.85, ALogP 2.62, HBA 9, HBD 1, PSA 101.61, QED 0.48
Compound (SMILES): Nc1nc(N2CCN(Cc3ccnc4ccccc34)CC2)nc2nc(-c3ccco3)nn12
InChIKey: KOFRUVVYUCYMLY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 427.47, ALogP 2.23, HBA 10, HBD 1, PSA 114.5, QED 0.46
Compound (SMILES): Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C
InChIKey: FVTCRASFADXXNN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)cccc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: HEBBRVJBCAALGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.4, ALogP 1.96, HBA 9, HBD 1, PSA 101.61, QED 0.54
Compound (SMILES): Cc1ccnc(C)c1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIKey: BLFIZZXKTHAQAK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 405.47, ALogP 1.7, HBA 10, HBD 1, PSA 114.5, QED 0.54
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]65)C4)cc3)C[C@@]21C
InChIKey: IVKJXXVJKXHWRM-VCUVDVFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 804.17, ALogP 10.93, HBA 5, HBD 2, PSA 87.07, QED 0.23
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC[C@@]4(O)CC[C@@]5(C)[C@H](C[C@@H](O)[C@@H]6[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]65)C4)cc3)C[C@@]21C
InChIKey: GQEQHLNZHYICRU-BUMLABJASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 850.19, ALogP 9, HBA 7, HBD 5, PSA 138.53, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC[C@H]4[C@H](O)CC[C@@]5(C)[C@@H]4C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: QIWQUMBYZAMEPN-NFCXHWEESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 850.19, ALogP 8.86, HBA 7, HBD 5, PSA 138.53, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: IMTGEDOKMRCXLE-DYIFYJHRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)O[C@@H]4C[C@@H]5CC(O)CC[C@]5(C)[C@H]5C[C@H](O)[C@]6(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]6[C@H]45)cc3)C[C@@]21C
InChIKey: YJQZIBMOUFVTHS-MESGNEMJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)O[C@H]4C[C@H]5[C@@H]([C@H](O)C[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]5CC[C@H]([C@H](C)CCC(=O)O)[C@@]45C)cc3)C[C@@]21C
InChIKey: CEFGUQGHFCZNSQ-IYJCKYRQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(-n2ccnc2)cc1
InChIKey: IHBZNHPRUWQCCD-RUZDIDTESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human Bradykinin receptor B2 over-expressed in transgenic rats was determined by ex vivo receptor occupancy assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 584.49, ALogP 4.44, HBA 6, HBD 2, PSA 113.4, QED 0.32
Compound (SMILES): CC(=O)NCC1Cc2ccccc2Cc2ccccc21
InChIKey: AXRQCZVGZICJMH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 265.36, ALogP 3.05, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Nc1nc(N2CCN(Cc3c(F)ccc(Cl)c3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: VPFOVIBDUUROOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.85, ALogP 2.62, HBA 9, HBD 1, PSA 101.61, QED 0.48
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: PGBHMTALBVVCIT-VCIWKGPPSA-N
Target: Lecithin retinol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95237
Assay: Compound tested in vitro for inhibition of translation using highly active Escherichia coli S30 and a plasmid containing a gene expressing truncated lecithin retinol acyltransferase
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 614.65, ALogP -8.9, HBA 19, HBD 13, PSA 353.11, QED 0.11
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc4ccccc4n3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: DSJHPDUHMXXJBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.47, ALogP 2.23, HBA 10, HBD 1, PSA 114.5, QED 0.46
Compound (SMILES): O=Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: FEOAVQLLDWFGLN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 308.38, ALogP 4.07, HBA 3, HBD 0, PSA 47.28, QED 0.79
Compound (SMILES): COC(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: HYOJJXADACTQIE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 338.4, ALogP 4.05, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): Nc1nc(N2CCN(Cc3c(Cl)ccc(Cl)c3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: GGBYGAYZFPEHRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.76, ALogP 3.64, HBA 9, HBD 1, PSA 101.61, QED 0.44
Compound (SMILES): Nc1nc(N2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NDOGKSVSDODKPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.4, ALogP 1.69, HBA 9, HBD 1, PSA 101.61, QED 0.59
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: KPTVFLZETSRCFF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 376.42, ALogP 1.68, HBA 9, HBD 1, PSA 101.61, QED 0.57
Compound (SMILES): Nc1nc(N2CCN(Cc3cc4ccccc4o3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: MFQNJDNDSBFEGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.45, ALogP 2.43, HBA 10, HBD 1, PSA 114.75, QED 0.47
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)cc1)[C@]2(F)C(=O)O
InChIKey: JMJOEJHKSMMCAT-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Concentration required to inhibit metabotropic glutamate receptor 2 activity of rat expressed in CHO cells
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 343.74, ALogP 1.45, HBA 4, HBD 3, PSA 109.85, QED 0.75
Compound (SMILES): CCCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc21
InChIKey: RJOKIMKAWKJMMB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 323.44, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC(=O)NCC1=Cc2ccccc2Cc2ccccc21
InChIKey: UIZZGNRSNBXWMP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 263.34, ALogP 3.27, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1
InChIKey: XWAUEFUZGGERAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.45, ALogP 5.27, HBA 9, HBD 0, PSA 94.05, QED 0.34
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(OC(C)=O)cc4)CC3)c2c1
InChIKey: FCBAMQJWCNMMEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 421.54, ALogP 4.25, HBA 5, HBD 1, PSA 57.8, QED 0.33
Compound (SMILES): O=C(CO)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: KXXPMHOHUVPBCA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 338.4, ALogP 3.44, HBA 4, HBD 1, PSA 67.51, QED 0.87
Compound (SMILES): O=C(O)Cc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: YMIYXLNOLHRFSQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 338.4, ALogP 3.89, HBA 3, HBD 1, PSA 67.51, QED 0.92
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc(NC(C)=O)cc4)CC3)c2c1
InChIKey: BXMULCSTOJNWHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 420.56, ALogP 4.28, HBA 4, HBD 2, PSA 60.6, QED 0.53
Compound (SMILES): CC(C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C)N(C)C
InChIKey: BUZJMOVADKEUOX-CJQRPAJHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.73, ALogP 3.71, HBA 5, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)Cc1ccccc1C2
InChIKey: PQZZGTZTKGECDT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Antagonist activity at MT2 receptor (unknown origin) expressed in mouse NIH3T3 cells by [35S]GTPgammaS binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 295.38, ALogP 3.06, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc21
InChIKey: FRJHLFANQUOSEH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 0.1622 nM (pChEMBL 9.789999961853027)
Descriptors: MW 309.41, ALogP 3.45, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): Nc1nc(N2CCN(Cc3ccco3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: HLCUBWZJFIYLEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 366.39, ALogP 1.28, HBA 10, HBD 1, PSA 114.75, QED 0.57
Compound (SMILES): COc1ccc2c(c1)C(CCNC(C)=O)Cc1ccccc1C2
InChIKey: TWMLCXWVBHGTFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 309.41, ALogP 3.45, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CCC(=O)NCCN1c2ccccc2CCc2ccccc21
InChIKey: ZYICAXCKWFJFTA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 294.4, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Nc1nc(N2CCN(Cc3cscn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: MZZGPNSBRUSHBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 383.44, ALogP 1.14, HBA 11, HBD 1, PSA 114.5, QED 0.55
Compound (SMILES): Cc1ccc2nc(Cl)c(CN3CCN(c4nc(N)n5nc(-c6ccco6)nc5n4)CC3)cc2c1
InChIKey: DEOIHHHXSCJNBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 475.94, ALogP 3.19, HBA 10, HBD 1, PSA 114.5, QED 0.39
Compound (SMILES): O=C(O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: WLYNHDJDYSRMLO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 324.38, ALogP 3.96, HBA 3, HBD 1, PSA 67.51, QED 0.91
Compound (SMILES): NC(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: SMUKGZNYMNKKJN-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.39, ALogP 3.36, HBA 3, HBD 1, PSA 73.3, QED 0.92
Compound (SMILES): O=C(O)c1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: CYADWWGCOSPMFG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 340.44, ALogP 4.43, HBA 3, HBD 1, PSA 54.37, QED 0.88
Compound (SMILES): COc1ccc2c(c1)C(CNC(C)=O)Cc1ccccc1C2=O
InChIKey: GYNOZPSXFYSBHX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 309.37, ALogP 2.7, HBA 3, HBD 1, PSA 55.4, QED 0.95
Compound (SMILES): Nc1nc(N2CCN(CCc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RURZARDIRFARHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 390.45, ALogP 1.73, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): Nc1nc(N2CCN(Cc3c[nH]cn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: QJFWMJZCPRJEQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 366.39, ALogP 0.41, HBA 10, HBD 2, PSA 130.29, QED 0.53
Compound (SMILES): CC(=O)NCCC1Cc2ccccc2Cc2ccccc21
InChIKey: JGMUXRQDSLLLFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for human recombinant Melatonin receptor type 2 expressed in NIH3T3 cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 279.38, ALogP 3.44, HBA 1, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): Nc1nc(N2CCN(Cc3csnn3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RJORFDZLKBGWOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 384.43, ALogP 0.54, HBA 12, HBD 1, PSA 127.39, QED 0.53
Compound (SMILES): Nc1nc(N2CCN(Cc3cc4ccccc4nc3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIKey: BFHTYTKAGXGUKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]DPCPX binding to rat cerebral cortex adenosine A1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.92, ALogP 2.89, HBA 10, HBD 1, PSA 114.5, QED 0.4
Compound (SMILES): O=C(O)C(=O)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: PRIGHHNDCZSRTA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase over-expressed in CHO cells
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 352.39, ALogP 3.53, HBA 4, HBD 1, PSA 84.58, QED 0.67
Compound (SMILES): N#Cc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: AYLZLUIAGWILQY-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by fluorimetric assay
Measurement: IC50 > 180 nM (pChEMBL 6.744999885559082)
Descriptors: MW 321.45, ALogP 4.6, HBA 3, HBD 0, PSA 40.86, QED 0.77
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIKey: CICRDRMVDOMYPP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 540.72, ALogP 5.38, HBA 5, HBD 1, PSA 69.03, QED 0.39
Compound (SMILES): O=Cc1ccco1
InChIKey: HYBBIBNJHNGZAN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus (mushroom) tyrosinase
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 96.08, ALogP 1.09, HBA 2, HBD 0, PSA 30.21, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of I kappa-B kinase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.91, ALogP 3.78, HBA 7, HBD 2, PSA 70.38, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2cn(-c3ccccn3)nn2)c1
InChIKey: PGPZJLCKPQQOJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): N#Cc1cccc(-n2cc(-c3ccccn3)nn2)c1
InChIKey: NUAUHFOOUOUZDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccc(O)cc4)CC3)c2c1
InChIKey: SSHZMSUPVHRNNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 4.99, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): N#Cc1cccc(-c2ncn(-c3ccccn3)n2)c1
InChIKey: WCSKMYJKMYMTMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 247.26, ALogP 2.2, HBA 5, HBD 0, PSA 67.39, QED 0.7
Compound (SMILES): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: inhibitory activity against Janus kinase 3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCC(c4ccccc4)CC3)c2c1
InChIKey: DOWRAWDUVGYWFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.49, ALogP 5.08, HBA 2, HBD 2, PSA 39.26, QED 0.61