lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: PMBWRYROEYPVBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 380.44, ALogP 5, HBA 2, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cccc12
InChIKey: ZRXBCXGGXCXHCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.43, ALogP 3.32, HBA 3, HBD 1, PSA 63.13, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: ARGKYIJYIOPUMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 2.65, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: ACIAOTYWHUSEBZ-AWKYBWMHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.97, ALogP 4.3, HBA 5, HBD 2, PSA 96.6, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(O)(CCc2ccc(F)cc2F)CC1
InChIKey: XWWMSPYJKMBSOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.43, ALogP 3.25, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: JGUBUKWSOPEYMS-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: NIMIWWQLOGNYHD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 292.29, ALogP 3.29, HBA 3, HBD 4, PSA 89.11, QED 0.43
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: TXTIZPFXYRRDES-CLYVBNDRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 MDA-MB-231 cell line
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 679.39, ALogP 5.8, HBA 5, HBD 1, PSA 79.11, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: LOFDECJHZOIDID-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 431.94, ALogP 4.64, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIKey: GDSVOHILVQPEJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.6, ALogP 2.83, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C(O)Cc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
InChIKey: SZHPFMIWQSAUEO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 580.98, ALogP 9.63, HBA 2, HBD 1, PSA 37.3, QED 0.17
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: GNMKEYURHSBEDV-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 365.43, ALogP 2.26, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(OC)cc3)c2)cc1
InChIKey: HEWBHWRCWQCEDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.55, ALogP 6.39, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: GYSSMOSVLZXNJL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.32, ALogP 1.88, HBA 7, HBD 3, PSA 103.54, QED 0.34
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(N(C)C)cc3)cc(-c3ccc(N(C)C)cc3)c2)ccc1OCC(=O)O
InChIKey: WJMQHSYBNZQVQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.63, ALogP 6.5, HBA 5, HBD 1, PSA 62.24, QED 0.26
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)c2)ccc1OCC(=O)O
InChIKey: BHBKYCXEDQWJEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.39, ALogP 7.68, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1
InChIKey: SPWZXWDPAWDKQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 450.65, ALogP 3.05, HBA 5, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(=O)(=O)c4ccccc4)c3)C[C@]21C
InChIKey: KQLLWKGWZFMFCL-ZZIVESEQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 571.65, ALogP 3.45, HBA 10, HBD 0, PSA 135.04, QED 0.39
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1
InChIKey: HCQIWJDOEHFBDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 289.39, ALogP 3.3, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: BWJLROJDSHHWFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 576.56, ALogP 9.12, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): O=C(O)Cc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
InChIKey: SPZGGRYUPKOGOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 564.91, ALogP 8.92, HBA 2, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): CCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: LBIUBSWRJSHJDE-OKILXGFUSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.39, ALogP 1.33, HBA 5, HBD 1, PSA 89.15, QED 0.8
Compound (SMILES): CCCc1c(OCCCN(CC)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: DHBTWYCRACDCDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 464.48, ALogP 5.72, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): COC(=O)c1coc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)n1
InChIKey: FZESJEAHFRNXME-PJDXPPHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.49, ALogP 2.18, HBA 11, HBD 0, PSA 148.3, QED 0.45
Compound (SMILES): COCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: WNRUJDDJBYVIPF-BETUJISGSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.37, ALogP 0.94, HBA 5, HBD 1, PSA 89.15, QED 0.81
Compound (SMILES): CCCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: MAPHXEDRFCDTJT-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.45, ALogP 2.11, HBA 5, HBD 1, PSA 89.15, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3nc(C)no3)C[C@]21C
InChIKey: ZSVADCKXEHDXBE-XOKLNVNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2Cl)cc1
InChIKey: MFKKOBLWAUMGNF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.99, ALogP 3.45, HBA 4, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: LOZYBBRAEOAORI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.5, ALogP 3.28, HBA 6, HBD 2, PSA 137.5, QED 0.37
Compound (SMILES): CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIKey: OHLDJJXRTLZQSU-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.45, ALogP 3.69, HBA 3, HBD 1, PSA 61.93, QED 0.85
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c1
InChIKey: UKUXMAFSBAOKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 410.58, ALogP 2.12, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1
InChIKey: TYHOTEDHXUXEPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 464.68, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1
InChIKey: RSYFEHSGTZNRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.61, ALogP 2.46, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: BYOMNESVGLGCIF-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.26
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: GADXIGHAARSCIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: FAQHMFAPRWBDDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCCc1c(OCCCNc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SUSIJEPKDLCOFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.43, ALogP 5.31, HBA 5, HBD 2, PSA 84.59, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(F)(CCc2ccc(F)cc2F)CC1
InChIKey: XCIVCTUFQJGLTK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 4.23, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: OERHYLYOHLZSHW-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant falcipain-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 644.99, ALogP 3.91, HBA 8, HBD 3, PSA 146.63, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(=O)(=O)c4ccc(OC)cc4)c3)C[C@]21C
InChIKey: MNHJYBMAGFNVCH-KLKKBBNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 601.67, ALogP 3.45, HBA 11, HBD 0, PSA 144.27, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: AVPJXROCPJGJBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCN2CCN(C)CC2)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: NUKCQDDVORQLDB-OLILMLBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 MDA-MB-231 cell line
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 706.46, ALogP 6.11, HBA 5, HBD 1, PSA 73.12, QED 0.24
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: AEOYTBFWYXDAMX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to F2a
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.44, ALogP 2.76, HBA 5, HBD 7, PSA 174.13, QED 0.2
Compound (SMILES): C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: SAGXSWWCECPDLO-DXPJPUQTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against mutant p53 MDA-MB-231 cell line
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 666.34, ALogP 6.73, HBA 4, HBD 2, PSA 103.94, QED 0.16
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: DHLFJZAIZCMWEO-JDGFICQVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 551.75, ALogP 3.95, HBA 6, HBD 3, PSA 130.67, QED 0.3
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: VLOPNYYNACVDTC-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Antiproliferative activity against wild type p53 expressing MCF7 cells by BrdU proliferation assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 651.33, ALogP 7.14, HBA 3, HBD 1, PSA 77.92, QED 0.21
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: CXQUOFVDYCOSEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human cloned dopamine D2 receptor by radioligand binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 401.91, ALogP 4.96, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): O=C(O)COc1ccc(OCc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1
InChIKey: DWUCUTJBFNCJRL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.47, ALogP 6.06, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)cc12
InChIKey: QAKBRLMMNDWGCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 401.51, ALogP 5.05, HBA 3, HBD 2, PSA 61.12, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=C(CCc2ccc(F)cc2F)CC1
InChIKey: SMWLFHWQLUJVNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.42, ALogP 4.06, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KNVLHSLMSJUURQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 644.79, ALogP 7.13, HBA 6, HBD 0, PSA 101.48, QED 0.18
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: BVJRFNKHFQRJTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.77, ALogP 6.09, HBA 6, HBD 0, PSA 101.48, QED 0.25
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-IERDGZPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2c3ccccc3CN2C)CC1
InChIKey: CXNCKVKDTNIURI-XQTVSKJUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.24, ALogP 5.31, HBA 5, HBD 1, PSA 59.13, QED 0.29
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: NSFFFSYEDFVOOT-QVGGVDQBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 634.24, ALogP 5.01, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXTGDADPVWGFHK-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.58, ALogP 4.45, HBA 5, HBD 2, PSA 102.8, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N(Cc2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)no1
InChIKey: PXYPUNRFIKKXFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 564.67, ALogP 6.25, HBA 7, HBD 0, PSA 117.16, QED 0.23
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccncc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: XVFXPIPTQRSUTA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.54, ALogP 4.83, HBA 5, HBD 1, PSA 89.02, QED 0.48
Compound (SMILES): CCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: IVTCSKRCJOCTBF-DVECYGJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIGAIOOPCCZYDO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 540.69, ALogP 6.23, HBA 5, HBD 1, PSA 103.16, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: NUVSGXIVCJBRBF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 449.51, ALogP 3.3, HBA 6, HBD 3, PSA 109.78, QED 0.38
Compound (SMILES): COc1cc(/C=C/c2ccccc2O)cc(OC)c1
InChIKey: NSIZYZYQIQDNNW-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): NC(=O)c1c(CO)no[n+]1[O-]
InChIKey: IPHRXVUYWVWSTP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Vasodilating activity against phenylephrine-induced contractions in rat thoracic aorta
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 159.1, ALogP -2.1, HBA 5, HBD 2, PSA 116.29, QED 0.48
Compound (SMILES): CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: IDVIOLNZWSXZGL-REWPJTCUSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Displacement of [3H]phorbol 12,13-dibutyrate from PKC beta-C1B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.6, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: TVFMBJYYWFCDRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 4.25, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: VRUYZVHIDJWWTM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 447.54, ALogP 4.45, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ISGKPJSIGMKCEK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 548.64, ALogP 4.52, HBA 7, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1
InChIKey: GVCKAAILNIXCRU-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.86, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-ULSNPNCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): Oc1ncnc2cc(-c3ccccc3)sc12
InChIKey: XSAILWORLBSSMS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: BODLESUVCQEUII-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 448.52, ALogP 2.87, HBA 6, HBD 4, PSA 112.58, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-KCTXSUAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCS(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: MJYOLQLJRBLLML-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 554.67, ALogP 2.63, HBA 8, HBD 3, PSA 137.93, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN[C@H](C)C(N)=O
InChIKey: KXECKMQQRGBPLK-SNVBAGLBSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.85, ALogP 3.14, HBA 6, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LVEWBMDPAYFEFT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at EP1 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: KDRGQJRCUVUELE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cccc(OC)c2O)cc(OC)c1
InChIKey: VWIJWYTVLATTPJ-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
InChIKey: IAVCEBMLYVGBLA-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Direct Determination By Fluorescence: Table 6 & 7: Fresh solutions of each test compound (2.5 mM in DMSO) are diluted in PBS pH=7.4 at concentrations between 0.5 nM and 5 μM in the presence or absence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibers in a final 2 mL volume. After 1 h of incubation at RT, the binding of each compound to α-syn, A131-42 or Tau fibers is measured by fluorescence using the spectral changes of the compounds during their binding to the fibers, using the appropriate excitation/emission wavelengths (those giving the highest fluorescence variation during binding to the fibres). For each concentration of compound added to the fibres, the bound and free fractions are measured by fluorescence according to the following equation:F m =F B B+F F×(T−B).
Measurement: Kd = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 293.35, ALogP 4.07, HBA 3, HBD 0, PSA 50.82, QED 0.8
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-NIKIMHBISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1
InChIKey: UGGGRFWZAHTXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): NC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: VRUAXQODZDRLMI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.27, ALogP 2.24, HBA 3, HBD 2, PSA 69.11, QED 0.84
Compound (SMILES): CCCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
InChIKey: APAXIHMQFUOISM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.77, ALogP 2.69, HBA 5, HBD 0, PSA 49.05, QED 0.75
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: DYRYDYQWWQHRQE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 218.28, ALogP 2.1, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCCC4)nc-3[nH]2)cc1
InChIKey: IGJKVZBNIOTBGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Activity against human adenosine A1 receptor in CHO cells assessed by the antagonizing effect of 100 nM CPA on forskolin-induced cAMP production
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.46, ALogP 5.69, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1
InChIKey: MCNQDQIVWJTIBW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 494.57, ALogP 3.55, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: QRWVORUSUQDRRN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 490.56, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: JZBAXRLBKQTQQE-JPYJTQIMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.54, ALogP 4.6, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: VZAYORFJMPOFKB-DVECYGJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.54
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-TVUSJDTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: QLNOYTUKDZUEOD-QYEGGPJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 636.67, ALogP 5.48, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-KOPATMAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
InChIKey: HEILVIDOVAHKRM-QVGGVDQBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 648.27, ALogP 5.18, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: SFSKPKLATIXRLH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 504.59, ALogP 3.52, HBA 6, HBD 3, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC1
InChIKey: QAAOTANJKRXNSC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.86, ALogP 4.77, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)CC(N)=O
InChIKey: ZKIVCEBHTQSSGM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.85, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: XOGGQRYYRPKZIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 574.71, ALogP 7.35, HBA 5, HBD 1, PSA 103.16, QED 0.22
Compound (SMILES): CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QGELAKDHJSCTHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 541.67, ALogP 6.66, HBA 6, HBD 0, PSA 100.36, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: CBKSKDVWCOUHEC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 518.61, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-LLVKDONJSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-NSHDSACASA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: GYDFJIXNQHSXKC-OUFKLWKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant expressed in COS7 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 523.34, ALogP 0.62, HBA 9, HBD 4, PSA 140.21, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: OSENSEKVJGLPRN-MXHNKVEKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant expressed in COS7 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 538.35, ALogP 1.05, HBA 9, HBD 4, PSA 134.42, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-GOSISDBHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-SFHVURJKSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): CNC(=O)[C@@H](C)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QWNVYGCSKJLQIT-GFCCVEGCSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.9, ALogP 3.74, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-KRWDZBQOSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC1C(N)=O
InChIKey: JUVXXGGZNUXNLD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.86, ALogP 3.23, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-WYLSNLDWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in HEK293 cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CC(C)NC(=O)N(Cc1cc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)ccc1Cl)c1ccc(S(C)(=O)=O)cc1
InChIKey: UJFNOAVXTSKOEP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 628.22, ALogP 6.36, HBA 6, HBD 1, PSA 113.51, QED 0.24
Compound (SMILES): CC(C)(c1cc(-c2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: HGDWTVWVCTUICT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human GST-PDE4D
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: OBKIBWWNAYXLEM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.65, ALogP 4.84, HBA 6, HBD 1, PSA 110.27, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: SAERMKUGKADQHG-QGZVFWFLSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1C[C@H](OC)C[C@@H]1C(N)=O
InChIKey: YFQAPABPZZSLEM-FZKQIMNGSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.91, ALogP 3.25, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: RKHSMIVCRGVSAI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 593.77, ALogP 5.71, HBA 6, HBD 1, PSA 113.51, QED 0.28
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: PUBNSQFRKLLQSF-NWBPNMJXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC5R expressed in HEK293 cell
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 620.21, ALogP 4.45, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-ACEPAJJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LTNSZIYAGMZDDY-QMXRFRSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 869.98, ALogP -0.06, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(C(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DAHVRHNHMXYVKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 684.88, ALogP 7.22, HBA 7, HBD 1, PSA 121.71, QED 0.17
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1cccnc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIESARUEQVCDIR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human GST-PDE4C
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 627.79, ALogP 6.39, HBA 7, HBD 0, PSA 114.37, QED 0.2
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1
InChIKey: YVFLHFYMDLEMFY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 462.55, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: RBUVXLALMRWKQA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 476.58, ALogP 3.6, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): CCCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ADROOOBIKREWPX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 490.6, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: CTANAKVMPKAIQD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 568.7, ALogP 3.02, HBA 8, HBD 3, PSA 137.93, QED 0.24