lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nccc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCVTXEYTMLUPPQ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LXYOECOOPWISTL-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electric-field induced measured after 5 mins
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 569.66, ALogP 0.18, HBA 7, HBD 6, PSA 191.16, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C1=O
InChIKey: ZTFYCHKQLUDFKU-QHAWAJNXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 541.65, ALogP -0.29, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)C1=O
InChIKey: LKXZNTIDADHWEU-BHIFYINESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.68, ALogP 0.1, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): NCC1OCCc2c1ccc(O)c2O
InChIKey: JBSRTZUQAXYSQB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Formation of cAMP on Dopamine receptor D1 in vitro in carp retina
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(O)cc21
InChIKey: UCJKVJLBKOFYNQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 4.67, HBA 3, HBD 2, PSA 74.6, QED 0.79
Compound (SMILES): COc1cc2ncnc(Oc3cccc(Br)c3)c2cc1OC
InChIKey: BRHOGFZRGDIAMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 361.2, ALogP 4.2, HBA 5, HBD 0, PSA 53.47, QED 0.7
Compound (SMILES): Nc1nc(O)c2nc(-c3ccc(F)cc3)cnc2n1
InChIKey: OAPKFNQPDNASHY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 65510 nM (pChEMBL 4.179999828338623)
Descriptors: MW 257.23, ALogP 1.51, HBA 6, HBD 2, PSA 97.81, QED 0.69
Compound (SMILES): CCCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: YOYWDYIPQNDPMQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 5.92, HBA 2, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Cl)cc21
InChIKey: ILTGZDGUCGJVPV-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc(CN4CCCC4)cn3)s2)cc1
InChIKey: CRATWJDHVNOZDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced DNA synthesis in HEK293 cells expressing human KDR by endothelial cell mitogenesis assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.46, ALogP 4.54, HBA 5, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: DDJVSSMSKVUAQT-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 4.97, HBA 3, HBD 1, PSA 63.6, QED 0.78
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1OC)C(C)(C)CCC2(C)C
InChIKey: QJQLTVVRXSWODR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 5.8, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: OEMJWWPUTLNCBD-XPWALMASSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 569.71, ALogP 0.49, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(F)cc21
InChIKey: WWPNKNDRIFQGQU-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.42, ALogP 5.1, HBA 2, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(Br)cc21
InChIKey: OEYIMBQHYPIFJN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.33, ALogP 5.73, HBA 2, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C
InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCCCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: FWCXTGWPWWYCFC-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 590.79, ALogP 4.3, HBA 7, HBD 5, PSA 140.23, QED 0.17
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1O)C(C)(C)CCC2(C)C
InChIKey: GKRNNOAJHCRGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 = 2238 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.46, ALogP 5.5, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIKey: JZDOYAVNMGSJNE-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoid receptor isoform (RAR beta) expressed in CV-1 cells
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.45, ALogP 5.93, HBA 1, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): NCCN(CC(N)=O)C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: IPWFMTIKXICYNV-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Binding affinity against recombinant bovine Endothelial nitric oxide synthase.
Measurement: Ki = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 318.34, ALogP -3.54, HBA 7, HBD 5, PSA 208.99, QED 0.09
Compound (SMILES): c1ccc(Nc2ncc(-c3ccccc3)o2)cc1
InChIKey: HFICAVMUTYFODG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human Vascular endothelial growth factor receptor 2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 236.27, ALogP 4.09, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccccc21
InChIKey: CIBARXUQAXSAER-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125I]HEAT from human Alpha-1B adrenergic receptor expressed in LM cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 371.48, ALogP 4.88, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: GBTYEOLOCAQPPZ-MHZLTWQESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.7, ALogP 4.4, HBA 7, HBD 4, PSA 155.53, QED 0.17
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: KAWWLMXURZRINX-NDEPHWFRSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 590.68, ALogP 4.39, HBA 6, HBD 4, PSA 146.3, QED 0.19
Compound (SMILES): COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O
InChIKey: LZCQHGLOTYILCS-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.53, ALogP 2.69, HBA 9, HBD 0, PSA 107.28, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](NC=O)CNC(=O)/C=C\[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-SMUYMMTFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): COc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: ZQSHUGGLESWJFP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of platelet-derived growth factor receptor (PDGF-R) from NIH 3T3 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.36, ALogP 4.06, HBA 6, HBD 0, PSA 59.04, QED 0.67
Compound (SMILES): Nc1nc2c(c(N3CCCCC3)n1)NC(c1ccc(Cl)cc1)CN2
InChIKey: VLFZJRDUEIBKCU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 344.85, ALogP 3.28, HBA 6, HBD 3, PSA 79.1, QED 0.78
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2)cc1
InChIKey: MLRDIJRZSJTOLB-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.92, ALogP 3.46, HBA 5, HBD 1, PSA 73.95, QED 0.66
Compound (SMILES): COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: CLEAZBBIJLPKIP-MHZLTWQESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.65, ALogP 4.38, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cc(F)ccc4F)cc3)CC2)ccc1O
InChIKey: DUPYGVGICIIQTC-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 667.76, ALogP 3.09, HBA 8, HBD 6, PSA 177.17, QED 0.16
Compound (SMILES): C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccccc2)C1
InChIKey: HJWHHQIVUHOBQN-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: HWJXNJUIVILBAP-UAABGXCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 475.68, ALogP 5.38, HBA 4, HBD 0, PSA 36.02, QED 0.5
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZMVFPDSYCFNQEK-AWVRMFGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 461.65, ALogP 4.99, HBA 4, HBD 0, PSA 36.02, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-QXYJMILXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CN(CCOCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: IMHFZSFLUOAPRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 372.43, ALogP 2.86, HBA 5, HBD 2, PSA 96.74, QED 0.38
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3[N+](=O)[O-])ncn2)cc1
InChIKey: WWCTWZWHBBXROW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.46, ALogP 3.17, HBA 9, HBD 3, PSA 125.68, QED 0.33
Compound (SMILES): Cc1ccc(N(CC#N)c2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)c(Br)c1
InChIKey: UUISESFNPSRBFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 511.42, ALogP 4.25, HBA 8, HBD 2, PSA 97.54, QED 0.39
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N3CCCC3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: YXQSLSJCYHPICP-UMTXDNHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 447.62, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)CC(C)C
InChIKey: VRBRGHOCXOVDKR-AREMUKBSSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: In vitro activity against porcine pancreatic phospholipase-A2 (PLA2) and micellar substrate with deoxycholate (DOC)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.74, ALogP 6.21, HBA 5, HBD 1, PSA 87.69, QED 0.09
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: QNIZBMDMEQUCHR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIKey: BSIBGXRENHGRJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIKey: XMCKTOVBVXXRAS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.81, ALogP 6.99, HBA 3, HBD 2, PSA 81.75, QED 0.35
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: DYFJIKDOEKMQFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.48, ALogP 6.17, HBA 7, HBD 2, PSA 73.75, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QCUQUJQYIJOFEM-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 812.93, ALogP 3.25, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LCRJAKNCIMQCLJ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 638.85, ALogP 4.18, HBA 8, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3Cl)ncn2)cc1
InChIKey: YXVXFUBOIUONRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(C)c1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIKey: CBFCBMJPNCKBPX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 421.55, ALogP 4.39, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: BNCCDXYOEGWOOI-YTMVLYRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 610.73, ALogP 2.73, HBA 8, HBD 6, PSA 168.3, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-NEPGVILWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): C#CCN(c1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1)c1cc(Cl)ccc1Cl
InChIKey: JRTSBKRFLSGRIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 486.4, ALogP 4.6, HBA 7, HBD 2, PSA 73.75, QED 0.41
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-RNHFSVANSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H]DADAL in rat brain membranes.
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): Oc1[nH]c(Nc2ccc(I)cc2)nc2ncnc1-2
InChIKey: NDNNFGZURACUSQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.12, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): C/C=C/[C@H](CC(=O)O)NC(=O)CN(CCCOC)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: WLIMZAMCORVXBU-VURDRKPISA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.62, ALogP 3.58, HBA 5, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): CN(C(=O)C1C(c2ccccc2)=C1c1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: DVBJTNONUUBBIZ-QRQMUESOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for the inhibition of binding of [3H]U-69593 to cloned rat Opioid receptor kappa 1 expressed in CHO cell line
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 456.63, ALogP 5.25, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)NCC1COC(=O)N21
InChIKey: XAZOBOCYEGBXHD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Nitric oxide synthase-I with 2 uM H4Bip for 30 min
Measurement: IC50 = 22350 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.19, ALogP -0.48, HBA 7, HBD 3, PSA 113.6, QED 0.54
Compound (SMILES): CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: USJFDADYVUDVAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 829.4 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.76, ALogP 7.02, HBA 3, HBD 0, PSA 30.71, QED 0.39
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(Cl)cc1
InChIKey: AVQUDVSCNKMYFQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.02, ALogP 5.85, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: KRKKFOHLNPZSHV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 460.59, ALogP 5.72, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
InChIKey: LHVRINJTNXVOIY-SRVKXCTJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 234.32, ALogP 2.87, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: FRPFDONKAHIRLY-WOPDTQHZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 222.28, ALogP 2.25, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O
InChIKey: KULAYTGUTXCHSV-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PFT) (PROTEIN COMPLEX), Plasmodium falciparum
UniProt: Q5EI74
Assay: Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparum farnesyltransferase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.58, ALogP 3.61, HBA 5, HBD 4, PSA 107.11, QED 0.35
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: JMBYBVLCYODBJQ-HFMPRLQTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for the inhibition of binding of [3H]U-69593 to cloned rat Opioid receptor kappa 1 expressed in CHO cell line
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 396.53, ALogP 4, HBA 4, HBD 0, PSA 45.92, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FIGISBJSOVEARM-CUPIEXAXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 842.95, ALogP 3.26, HBA 9, HBD 9, PSA 272.17, QED 0.06
Compound (SMILES): CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIKey: XAAZIBLMLWLEJF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 446.57, ALogP 5.33, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): NC[C@@H]1O[C@H](C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: BOKASTZDGGZFET-GJZGRUSLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.36, ALogP 2.62, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C[C@H]2C(=O)O[C@H]3CCC[C@@H]32)cc1
InChIKey: JTIRJMFRVXVRQH-GMSSCWEGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 258.32, ALogP 1.85, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): CC(=O)O.N=C(N)CCCC[C@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: MFYBNEXJJUSLAY-RIHXGJNQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 224.3, ALogP 1.82, HBA 3, HBD 2, PSA 76.17, QED 0.32
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@H]1Cc1ccccc1
InChIKey: JYGJKZKLNWLLRD-UPJWGTAASA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 216.28, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CC(=O)O.N=C(N)c1cccc(C[C@H]2C(=O)O[C@H]3CCC[C@@H]32)c1
InChIKey: SRLRBSYXGMHKCZ-GMSSCWEGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 258.32, ALogP 1.85, HBA 3, HBD 2, PSA 76.17, QED 0.49
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)O)cn4)cc3)CC2)ccc1O
InChIKey: AYDIROIWJSURNI-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 593.68, ALogP 1.37, HBA 10, HBD 5, PSA 191.16, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)O
InChIKey: GNYDCKQBXGHOOR-AHWVRZQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 576.72, ALogP 2.53, HBA 8, HBD 6, PSA 168.3, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(c3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)CC2)ccc1O
InChIKey: LXAPTQSVPDBLJM-GMAHTHKFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 578.64, ALogP 0.96, HBA 9, HBD 7, PSA 205.6, QED 0.17
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: OZLHOOXTNYHATN-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.83, ALogP 5.45, HBA 6, HBD 5, PSA 135.79, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QHJZZUGMLYQWCE-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 847.37, ALogP 3.91, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(N(CCC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: ZCMULLRERXYJLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 501.42, ALogP 4.88, HBA 8, HBD 2, PSA 97.54, QED 0.38
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIKey: UHPKVNVPEONGAY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.39, ALogP 4.49, HBA 8, HBD 2, PSA 97.54, QED 0.4
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-DZGCQCFKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1
InChIKey: UDJFNUQDJAQEGK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 415.44, ALogP 3.54, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JPZHZXSVRPEHCL-KRCBVYEFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 735.84, ALogP 1.57, HBA 8, HBD 8, PSA 250.91, QED 0.08
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ODNHKHPVBCLBAE-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): O=C(NCc1cc(F)ccc1F)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)c(F)c3)CC2)cc1
InChIKey: ULLYVPVNUHRUEE-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 622.67, ALogP 3.56, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: OFYUUXIYRPQSFG-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-1 adrenergic receptor
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 562.73, ALogP 3.52, HBA 7, HBD 5, PSA 140.23, QED 0.21
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
InChIKey: LHVRINJTNXVOIY-SDDRHHMPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 234.32, ALogP 2.87, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
InChIKey: JYGJKZKLNWLLRD-AGIUHOORSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 216.28, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.71
Compound (SMILES): CC(C)=CC(=O)C[C@@H]1C(=O)O[C@H]2CCCC21
InChIKey: FRPFDONKAHIRLY-RAMGSTBQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 222.28, ALogP 2.25, HBA 3, HBD 0, PSA 43.37, QED 0.54
Compound (SMILES): CC(N)Cc1c2c(cc3c1OCC3)OCC2
InChIKey: QTMQYHDNFFQCRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat hippocampal 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): COc1ccccc1Nc1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: PPVMYMZOVUTVPA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1
InChIKey: RGIIRDQMJISXTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: ISFONDKXOYCMHN-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IZTQOLKUZKXIRV-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1143.29
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNHCBYMGWWTGSO-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibitory activity against cholecystokinin type A receptor from bovine striatal binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(NC(=O)N[C@@H](Cc4ccccc4)C(=O)O)cc3)CC2)ccc1O
InChIKey: WNUQYWNOPBJDHK-YTMVLYRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 689.81, ALogP 2.31, HBA 9, HBD 7, PSA 214.47, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4ccc5c(C(=O)O)cccc54)cc3)CC2)ccc1O
InChIKey: ANBDOUDERJFOEE-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 642.76, ALogP 3.13, HBA 9, HBD 5, PSA 178.27, QED 0.15
Compound (SMILES): CC(C)N(Cc1cc(F)ccc1F)C(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1
InChIKey: LSHLFPZRBGUDCA-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta-1-adrenoceptor
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 709.84, ALogP 4.21, HBA 8, HBD 5, PSA 168.38, QED 0.16
Compound (SMILES): Cc1cccc(C)c1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BDGWUXGJIBCYJJ-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity for Cholecystokinin type B receptor in guinea pig cortex by using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 840.98, ALogP 3.87, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: IRJJFJYGAWGVBK-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 826.95, ALogP 3.56, HBA 8, HBD 9, PSA 262.94, QED 0.06
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1
InChIKey: OSCWQKTUILTARV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 465.45, ALogP 4.42, HBA 7, HBD 3, PSA 82.54, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3c(F)cccc3F)ncn2)cc1
InChIKey: ZVSBKYYVBCKDBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.44, ALogP 3.54, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): N[C@H](CS)CCCS
InChIKey: NUHAHVGCDPBTJI-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory potency was measured on aminopeptidase N (APN)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 151.3, ALogP 0.95, HBA 3, HBD 3, PSA 26.02, QED 0.51
Compound (SMILES): C=CC[C@@H]1C(=O)O[C@H]2CCC[C@@H]21
InChIKey: WWRICQDSYZBXSH-VGMNWLOBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 166.22, ALogP 1.9, HBA 2, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC1(c2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: JIJPAWIWJLCFNW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.63, ALogP 5.97, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
InChIKey: AIFWSSWVFCKBHO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 442.6, ALogP 5.58, HBA 4, HBD 1, PSA 35.94, QED 0.54
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RPGDQMYAMWXMLX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 485.67, ALogP 5.65, HBA 5, HBD 1, PSA 39.18, QED 0.47
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: NSBUFSWCDJEGDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Oc2cccc(N(C)C)c2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: WKFJSGFIIPHEIE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 572.75, ALogP 5.85, HBA 5, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3Br)ncn2)cc1
InChIKey: QDQHFTSJJASKSA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.36, ALogP 4.03, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1
InChIKey: AGADFQNWGUDFRP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 319.38, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LOSDJBAZFJBNAZ-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 827.94, ALogP 3.36, HBA 9, HBD 8, PSA 260.14, QED 0.06
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: GBFZZWRAKSCSNO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.6, ALogP 5.5, HBA 4, HBD 1, PSA 35.94, QED 0.55
Compound (SMILES): Cc1coc2cc(OCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)ccc2c1=O
InChIKey: ZQIDWYHAGMEIHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of [3H]ketanserin binding to rat frontal cortex membrane 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.48, ALogP 4.6, HBA 5, HBD 0, PSA 59.75, QED 0.41
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Oc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: GJZOOFNQTPVBKE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 529.68, ALogP 5.79, HBA 4, HBD 1, PSA 78.95, QED 0.46
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: ULHLSPKKMHAWKW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 470.57, ALogP 4.8, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: FFGKGBBLKHEUKV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated in vitro for Cholecystokinin type A receptor affinity by measuring its ability to displace tritiated CCK-8S bound on rat pancreas Cholecystokinin type A receptor
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.7, ALogP 5.82, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): Cc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIKey: PQDMZMITVLVBIU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3F)ncn2)cc1
InChIKey: SWMQQDMSIPPGRF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2 was determined.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.45, ALogP 3.4, HBA 7, HBD 3, PSA 82.54, QED 0.51