lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: LKFLMXAGXFBGSV-VQTJNVASSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): CN(C)CCOc1ccccc1Cc1ccccc1
InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCCC2)cc1
InChIKey: QKRCVHKKBOUVNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human recombinant dopamine receptor D2L
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCOCC2)cc1
InChIKey: DQESEABEPUDVEZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: VNNIWUZWLZWHIP-OIODXMIOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 527.5, ALogP -0.67, HBA 16, HBD 5, PSA 238.31, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QETRGFJTEVVJTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.33, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIKey: MQUDAGONIFHBJH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: CYPFZEOONAAFRZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 2408 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.38, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OC(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: MSRMAGLOYWBNOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(O)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OPVCMEPGQFSRQW-OIODXMIOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Efficacy against phenylephrine precontracted tissue relaxation in rat aorta
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 498.5, ALogP -0.87, HBA 15, HBD 6, PSA 215.4, QED 0.17
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora-B (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CCN(CC)CCOc1ccccc1Cc1ccccc1
InChIKey: BPXIOWINQPQVOY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCC2)cc1
InChIKey: MNZXCYDDVWTITD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OCCN(C)CCc1ccccc1C2
InChIKey: QIMZPHYIPMOZHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.4, ALogP 3.15, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CN1CCOc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: XVDINFILZLZVNV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 1384 nM (pChEMBL 5.860000133514404)
Descriptors: MW 283.37, ALogP 2.85, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of human MLK7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IDGHDXRMAPTNIO-OGPXJPENSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.53, ALogP -0.57, HBA 15, HBD 5, PSA 204.4, QED 0.19
Compound (SMILES): CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: WYBOEVJIVYIEJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-lipoxygenase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 464.98, ALogP 5.71, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): CNC1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)C1
InChIKey: VMEVITMYQPTNSR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.35
Compound (SMILES): Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnn2c1
InChIKey: SJLCKPQILXEAQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.13
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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.7, ALogP 0.71, HBA 7, HBD 6, PSA 191.16, 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)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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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)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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 892.24, ALogP 8.5, HBA 7, HBD 5, PSA 150.64, QED 0.15
Compound (SMILES): Cc1ccc(Nc2ncnn3cccc23)cc1O
InChIKey: QVHFAUADDZADAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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: In vitro inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RJBNWXOQBZXPPA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Selectivity for recombinant human adenosine A2b receptor
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 482.86, ALogP 2.09, HBA 11, HBD 1, PSA 119.43, QED 0.47
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 879.19, ALogP 8.58, HBA 8, HBD 5, PSA 156.63, QED 0.15
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: Displacement of [3H](Des-Arg10)-Kallidin from bradykinin B1 receptor in human IMR90 cells after 60 mins
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1032.21
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), Canis lupus familiaris
UniProt: Q9BDQ5
Assay: Antagonist activity at dog bradykinin B1 receptor
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 586.5, ALogP 3.61, HBA 6, HBD 3, PSA 119.97, QED 0.37
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), Rattus norvegicus
UniProt: P97583
Assay: Binding affinity of the [35S]- radiolabeled compound to rat Bradykinin receptor B1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.67, ALogP 3.45, HBA 6, HBD 3, PSA 119.97, QED 0.3
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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 524.62, ALogP 1.21, HBA 6, HBD 5, PSA 162.06, QED 0.3
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 S108T mutation
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 1 nM (pChEMBL 9)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
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: 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 515.66, ALogP 4.04, HBA 5, HBD 2, PSA 90.56, QED 0.43
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: Relief of caspase inhibition in reconstituted assay (APAF-1, caspase-9, procaspase-3) with BIR3 domain of XIAP
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.57, ALogP 1.48, HBA 4, HBD 3, PSA 90.54, QED 0.6
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 S108T mutation
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.13, ALogP 3.28, HBA 4, HBD 2, PSA 80.73, QED 0.39
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.35, ALogP -1.61, HBA 10, HBD 6, PSA 208.09, QED 0.18
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
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 glucocorticoid receptor mediated tyrosine amino transferase activity
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1-mediated membrane currents in human DRG neurons
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 614.65, ALogP -8.9, HBA 19, HBD 13, PSA 353.11, QED 0.11
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: Inhibitory activity against human steroid sulfatase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
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: Inhibitory activity against human steroid sulfatase
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.4, ALogP 4.05, HBA 4, HBD 0, PSA 56.51, QED 0.78
Compound (SMILES): Nc1nc(N2CCN(Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: KPTVFLZETSRCFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.42, ALogP 1.68, HBA 9, HBD 1, PSA 101.61, QED 0.57
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: Effective concentration for agonistic activity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.74, ALogP 1.45, HBA 4, HBD 3, PSA 109.85, QED 0.75
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: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
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: Inhibitory activity against human steroid sulfatase
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.4, ALogP 3.89, HBA 3, HBD 1, PSA 67.51, QED 0.92
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 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human recombinant Melatonin receptor type 1 expressed in NIH3T3 cells
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 295.38, ALogP 3.06, HBA 2, HBD 1, PSA 38.33, QED 0.94
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: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
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: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
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: Reversible inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by Hanes plot analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.44, ALogP 4.43, HBA 3, HBD 1, PSA 54.37, QED 0.88
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: Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay
Measurement: IC50 > 530 nM (pChEMBL 6.276000022888184)
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 sulfatase (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 540.72, ALogP 5.38, HBA 5, HBD 1, PSA 69.03, QED 0.39
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN[C@@H](C)C3)nc2n2cncc12
InChIKey: PUNYTBZWCMNSRO-AWEZNQCLSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of I-kappa-B-kinase beta
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): Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChIKey: WFRLFWGASBLYTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against Cyclin-dependent kinase 2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.87, ALogP 4.51, HBA 6, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): O=Cc1ccc(CO)o1
InChIKey: NOEGNKMFWQHSLB-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 126.11, ALogP 0.58, HBA 3, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)c(-c2ccc3ncccc3n2)s1
InChIKey: JVXFJMXCRSAZFH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase with a kinase domain and 2 calmodulin-like EF hands (SINGLE PROTEIN), Cryptosporidium parvum (strain Iowa II)
UniProt: Q5CZ29
Assay: Inhibition of Cryptosporidium parvum Iowa II calcium/calmodulin-dependent protein kinase with a kinase domain and 2 calmodulin-like EF hands
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c2c1
InChIKey: WIIIHAKKVLVGJX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 346.35, ALogP 2.7, HBA 8, HBD 1, PSA 86.46, QED 0.61
Compound (SMILES): Fc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1F
InChIKey: BLZGDFUGFILBJG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 324.29, ALogP 3.21, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: AMIPACMJPDEFPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.48, ALogP 4.18, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: XBNXSLUDGIRCOM-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 402.5, ALogP 3.91, HBA 5, HBD 1, PSA 64.52, QED 0.63
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000724a CLK4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.36, ALogP 3.97, HBA 8, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccccc1)[C@]2(F)C(=O)O
InChIKey: FHUJXFRDZNFBOI-ZNLHFFCSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.29, ALogP 0.8, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): NC(=O)c1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1
InChIKey: TYPRYKUBSLGLEL-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 > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 419.53, ALogP 2.51, HBA 4, HBD 3, PSA 108.45, QED 0.49
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
InChIKey: IXSZNCPQZGGHKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.34, ALogP 3.84, HBA 8, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: JVGGPWIASBTPGW-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.54, ALogP 3.18, HBA 5, HBD 2, PSA 83.82, QED 0.56
Compound (SMILES): CNc1nc(-n2cc(-c3ccc4ccccc4n3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FRBMRESRMWYBHN-BEBASYGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.48, ALogP 0.88, HBA 12, HBD 4, PSA 156.26, QED 0.29
Compound (SMILES): CO[C@@H]1C[C@@H]2[C@H]([C@]1(N)C(=O)O)[C@@]2(F)C(=O)O
InChIKey: DLCJNGFLKRARDD-CGFYFEPUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 233.19, ALogP -0.77, HBA 4, HBD 3, PSA 109.85, QED 0.59
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccccc4)n3)c(-c3ccccc3)nn2n1
InChIKey: SIUDXFQDMNOIOJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.44, ALogP 4.91, HBA 6, HBD 1, PSA 68, QED 0.48
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1F
InChIKey: WYLUFGCIPSWIIG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.39, ALogP 4.88, HBA 6, HBD 1, PSA 68, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: DNLDFDFYEYJYCL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki > 31600 nM (pChEMBL 4.5)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1C#N
InChIKey: QMRDAGPTZAPMJI-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5cc(C(N)=O)oc45)CC3)c2c1
InChIKey: UHUMNQDHQUUJKC-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(F)c(F)c1)[C@]2(F)C(=O)O
InChIKey: MRMHYXQUHGBUJY-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Binding affinity towards metabotropic glutamate receptor 3 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.27, ALogP 1.07, HBA 4, HBD 3, PSA 109.85, QED 0.74
Compound (SMILES): CNc1nc(-n2cc(-c3ccncc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: MVBQABNOCNUFAM-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: OOFICCWOSHSLFS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 414.42, ALogP 5.18, HBA 6, HBD 1, PSA 68, QED 0.44
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: VLOAJINDPKHKIO-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.54, ALogP 4.09, HBA 5, HBD 1, PSA 49.96, QED 0.58
Compound (SMILES): COc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1OC
InChIKey: AGAYQQLAAVQQLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1
InChIKey: BPSWBRVXRVOQSP-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 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 383.5, ALogP 4.06, HBA 4, HBD 1, PSA 69.85, QED 0.65
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC1CCCC1)[C@]2(F)C(=O)O
InChIKey: OQCWNVPJUJCZIF-OAEYFNCWSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 8.57 nM (pChEMBL 8.069999694824219)
Descriptors: MW 287.29, ALogP 0.54, HBA 4, HBD 3, PSA 109.85, QED 0.7
Compound (SMILES): O/N=C/c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: CWDFJSBAEFWUII-WPWMEQJKSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.54, ALogP 3.89, HBA 6, HBD 2, PSA 73.32, QED 0.26
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCO5)n3)c2c1
InChIKey: QGMKFIGNGWVOSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.32, ALogP 2.66, HBA 8, HBD 1, PSA 86.46, QED 0.62
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(OC)c1
InChIKey: MRFMXCDMVCFHFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.39, ALogP 2.96, HBA 9, HBD 1, PSA 95.69, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)c(C#N)c4)CC3)c2c1
InChIKey: VUPDCEKJOFIAMS-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.5, ALogP 3.76, HBA 5, HBD 2, PSA 90.08, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1
InChIKey: WVUXEQNDACAHHK-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 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c(C#N)cccc4C#N)CC3)c2c1
InChIKey: NGKGVCSPLNBGIR-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 408.51, ALogP 3.93, HBA 5, HBD 1, PSA 93.64, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]ccc5c4)CC3)c2c1
InChIKey: BIHUQIVPVHHXCO-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.53, ALogP 4.67, HBA 3, HBD 2, PSA 61.85, QED 0.47
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: MDHVRPTXQRFWPA-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 449.55, ALogP 3.87, HBA 6, HBD 1, PSA 67.03, QED 0.44
Compound (SMILES): COc1cc(C#N)ccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: LJRGZVNBEHCGFU-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.53, ALogP 4.06, HBA 5, HBD 1, PSA 79.08, QED 0.59
Compound (SMILES): N[C@@]1(C(=O)O)[C@H](O)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: RQMATUGEOACXDC-MSNQUTSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: UODXTGBFBIFREQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.4, ALogP 4.05, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4)CC3)c2c1
InChIKey: NHTRRMAECKCPFH-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 398.51, ALogP 4.93, HBA 4, HBD 1, PSA 59.2, QED 0.47
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5ccccn5)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: QWTDGPJLRKNHEC-BPOYXTRHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 626.42, ALogP 1.9, HBA 12, HBD 4, PSA 156.26, QED 0.2
Compound (SMILES): c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCCO5)n3)c2c1
InChIKey: CXHLTNFGZLWOKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 360.38, ALogP 3.09, HBA 8, HBD 1, PSA 86.46, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1Cl
InChIKey: BOQORPXVPMXARS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)c1
InChIKey: BLAJHXAFHKBZSN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 432.41, ALogP 5.62, HBA 6, HBD 1, PSA 68, QED 0.4
Compound (SMILES): CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: FXUBIYKZSFWJQZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 14565.9 nM (pChEMBL 4.840000152587891)
Descriptors: MW 430.39, ALogP 4.36, HBA 8, HBD 1, PSA 86.46, QED 0.49
Compound (SMILES): Clc1ccc(C2CC3CC2CN3)cn1
InChIKey: PUMYSIXHQPYXGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human recombinant alpha4beta2 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: NOBVVTLEQRHRBY-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against MMP-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): N#Cc1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NNUSSUPIQZLYJW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 266.24, ALogP 1.74, HBA 6, HBD 0, PSA 80.28, QED 0.71