lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C
InChIKey: NTQHQJQYFBCDLD-BRYGMPRLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of proteasome
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 559.71, ALogP 1.1, HBA 7, HBD 5, PSA 182.71, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)OC[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)N[C@H]3CC(=O)OC3O)C2=O)cc1
InChIKey: VATKEWWEOBAUMS-ODCDIBDESA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 14010 nM (pChEMBL 4.849999904632568)
Descriptors: MW 572.57, ALogP 2.25, HBA 9, HBD 3, PSA 155.86, QED 0.35
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: GNMKEYURHSBEDV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 2.26, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: QLWNXBHMFFRULE-BBCCDPPWSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 576.99, ALogP 2.89, HBA 8, HBD 3, PSA 146.63, QED 0.37
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.39, ALogP 7.68, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(F)cc1
InChIKey: PFOMIAQBONXLRP-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of human NK2 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.51, ALogP 4.5, HBA 3, HBD 1, PSA 62.3, QED 0.61
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: Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.65, ALogP 3.05, HBA 5, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(F)cccc2[nH]1
InChIKey: PSNYTMURLBIIQI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(F)ccc2[nH]1
InChIKey: SAQMSZICCVWJSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2ccc(F)cc2[nH]1
InChIKey: UHJOVIVOGXTZRZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: ZOMRMWPDDSFNMK-YNYZQZDBSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 592.61, ALogP 3.39, HBA 8, HBD 3, PSA 146.63, QED 0.28
Compound (SMILES): CN(CCc1ccccc1NS(C)(=O)=O)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: BOSXPQNYNMINOQ-MGUPHCMFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 564.75, ALogP 3.97, HBA 5, HBD 2, PSA 112.81, QED 0.32
Compound (SMILES): CN(CCc1cccs1)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: XYTIFQRQPIRQKL-LNFHGXOESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.71, ALogP 5.17, HBA 4, HBD 1, PSA 66.64, QED 0.37
Compound (SMILES): CNC(C)(C)C/C=C/C(=O)N(C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCc1ccccc1OCCO
InChIKey: GYIPHGRIGGSXCL-BVEXFFHSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 545.72, ALogP 4.23, HBA 5, HBD 2, PSA 82.11, QED 0.3
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C
InChIKey: PWQJCQOSOVJZKC-KFMGUWMRSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of proteasome
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 546.67, ALogP 1.86, HBA 7, HBD 5, PSA 176.92, QED 0.16
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccccc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: RBUUTHGOZDFVFV-BBCCDPPWSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 542.55, ALogP 2.24, HBA 8, HBD 3, PSA 146.63, QED 0.39
Compound (SMILES): COc1ccc(O)c(-c2c[nH]nc2-c2cccs2)c1
InChIKey: MHOPYYGOSLBROC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.33, ALogP 3.52, HBA 4, HBD 2, PSA 58.14, QED 0.77
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 571.65, ALogP 3.45, HBA 10, HBD 0, PSA 135.04, QED 0.39
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: MOVBBVMDHIRCTG-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 419.92, ALogP 4.23, HBA 4, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1
InChIKey: HCQIWJDOEHFBDB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.56, ALogP 9.12, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccs2)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: ODZGZRHOEWCWAA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 500.04, ALogP 5.98, HBA 5, HBD 1, PSA 76.37, QED 0.35
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.91, ALogP 8.92, HBA 2, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): CC(C)c1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: UHEMMICIPFAOHZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.57, ALogP 4.39, HBA 5, HBD 1, PSA 108.82, QED 0.47
Compound (SMILES): CCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: LBIUBSWRJSHJDE-OKILXGFUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
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): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: FFPNPRCIHWVMNW-BBCCDPPWSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 578.53, ALogP 2.52, HBA 8, HBD 3, PSA 146.63, QED 0.37
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2c(F)cc(F)cc2Br)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: ZNIBOVSUXPFXAG-PBJGFXAXSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 21390 nM (pChEMBL 4.670000076293945)
Descriptors: MW 657.42, ALogP 3.28, HBA 8, HBD 3, PSA 146.63, QED 0.33
Compound (SMILES): CCCc1c(OCCCN(CC)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: DHBTWYCRACDCDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
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): O=Cc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: HSKIZOWUDQCJET-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 381.86, ALogP 5.05, HBA 3, HBD 1, PSA 59.3, QED 0.63
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: PTYSAECJEDWOSW-BBCCDPPWSA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 560.54, ALogP 2.38, HBA 8, HBD 3, PSA 146.63, QED 0.38
Compound (SMILES): CC[S+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: NYLVSUCBUNGUPZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 429.97, ALogP 5.37, HBA 3, HBD 1, PSA 65.29, QED 0.54
Compound (SMILES): CC(C)[S+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: ZJGIFGGZYNWIOE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444, ALogP 5.75, HBA 3, HBD 1, PSA 65.29, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc3sc(Cl)c(Cl)c3n2)C(CC(=O)O)CC1
InChIKey: ONQJCYKYKXRHJA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.33, ALogP 6.28, HBA 6, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(CO)cccc21
InChIKey: XOXVIHCDCWSEJJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.88, ALogP 4.73, HBA 3, HBD 2, PSA 62.46, QED 0.67
Compound (SMILES): CCCc1c(OCCCCc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: VRCMDLDBHFNHBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.44, ALogP 5.83, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: YYVOCPXSWUYWAL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 459.95, ALogP 4.45, HBA 5, HBD 1, PSA 93.44, QED 0.55
Compound (SMILES): CCCC(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JGNJABZIGHTRNB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 10005 nM (pChEMBL 5)
Descriptors: MW 352.84, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2Cl)cc1
InChIKey: MFKKOBLWAUMGNF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
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)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c([S+]([O-])c3ccccc3)cccc21
InChIKey: WRMLVALLVQNILX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.01, ALogP 6.4, HBA 3, HBD 1, PSA 65.29, QED 0.33
Compound (SMILES): C[S@+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIKey: BRVYETPRGCQZJA-JMGYQRAPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.94, ALogP 4.98, HBA 3, HBD 1, PSA 65.29, QED 0.6
Compound (SMILES): CC(O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: ACIAOTYWHUSEBZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.97, ALogP 4.3, HBA 5, HBD 2, PSA 96.6, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2cccc(Cl)c2)C(CC(=O)O)CC1
InChIKey: XURZYAAVHMOMOO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 496.81, ALogP 5.01, HBA 4, HBD 1, PSA 76.37, QED 0.54
Compound (SMILES): O=C(O)C(CCSc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PAMSLXKVBFUENP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.98, ALogP 5.42, HBA 4, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): O=C(O)C(CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SAPCBLWTLXPCAY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1049 nM (pChEMBL 5.980000019073486)
Descriptors: MW 469.9, ALogP 3.53, HBA 5, HBD 1, PSA 108.82, QED 0.55
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GNAOSQHBSOBWJQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.93, ALogP 3.92, HBA 5, HBD 1, PSA 108.82, QED 0.51
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: CQLFBASNQPHDMA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.47, ALogP 3.41, HBA 5, HBD 1, PSA 108.82, QED 0.53
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NXLDFFHMRBRNMF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.48, ALogP 4.29, HBA 5, HBD 1, PSA 108.82, QED 0.47
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 507.5, ALogP 3.28, HBA 6, HBD 2, PSA 137.5, QED 0.37
Compound (SMILES): O=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1
InChIKey: AKDDQOOXABRYDQ-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.69, ALogP 3.44, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIKey: OHLDJJXRTLZQSU-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by radioligand binding assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 386.45, ALogP 3.69, HBA 3, HBD 1, PSA 61.93, QED 0.85
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: NJXYRSYNXFYWJX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.62, ALogP 5.66, HBA 4, HBD 1, PSA 74.68, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c1
InChIKey: UKUXMAFSBAOKLA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.58, ALogP 2.12, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): CC(C)c1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: MIBJKVVEWJVVMR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 483.59, ALogP 5.44, HBA 4, HBD 1, PSA 74.68, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1
InChIKey: TYHOTEDHXUXEPY-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.68, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.54
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VYVUMCRZVGOXEK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.94, ALogP 3.34, HBA 6, HBD 2, PSA 120.85, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1
InChIKey: RSYFEHSGTZNRPM-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 424.61, ALogP 2.46, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc12
InChIKey: STMPCWQMPXGILR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN=C(N)N)CC4)c3Cl)c2n1
InChIKey: JBCIXMUKKBZMMU-QHCPKHFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 735.74, ALogP 3.32, HBA 8, HBD 4, PSA 199.33, QED 0.11
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), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.26
Compound (SMILES): O=C(O)C(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FHIQJWGHFZCTKT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 497.96, ALogP 4.31, HBA 5, HBD 1, PSA 108.82, QED 0.46
Compound (SMILES): O=C(O)C(CCN1Cc2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XIADLDSNTKDSQZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 96.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.95, ALogP 4.28, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: GADXIGHAARSCIO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HCCXAZUXAREIQT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 549.48, ALogP 4.29, HBA 7, HBD 1, PSA 127.28, QED 0.39
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cccc(F)c2[nH]1
InChIKey: NPSPALWEQRTVQA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: FAQHMFAPRWBDDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inhibition of LXR beta
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.43, ALogP 5.31, HBA 5, HBD 2, PSA 84.59, QED 0.42
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(N2CC=C(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ORZIBOAGVYKRKN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 565.05, ALogP 4.55, HBA 6, HBD 1, PSA 112.06, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(F)(CCc2ccc(F)cc2F)CC1
InChIKey: XCIVCTUFQJGLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 401.43, ALogP 4.23, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: ICRNGOZAIUNYAR-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 721.75, ALogP 4.61, HBA 8, HBD 2, PSA 138.17, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: JPVASVOBUOCTKT-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 735.78, ALogP 4.91, HBA 8, HBD 2, PSA 138.17, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CCCCN(C)C)C(=O)N1CCN(C(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)CC1
InChIKey: PQSMJBIIJKMKNI-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 749.76, ALogP 4.39, HBA 8, HBD 2, PSA 141.25, QED 0.23
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Cl)cccc2[nH]1
InChIKey: UARDKBOLUCZGIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.74, ALogP 4.24, HBA 2, HBD 3, PSA 68.88, QED 0.48
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Br)cccc2[nH]1
InChIKey: XILSBXBKYARQLM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.19, ALogP 4.35, HBA 2, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2cccc(OC(F)(F)F)c2)C(CC(=O)O)CC1
InChIKey: WJGCPZJFMWJGCD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.36, ALogP 5.26, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SKLSVPSTTVFNGB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 525.5, ALogP 5.22, HBA 5, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2O)C1=O
InChIKey: PBQHVEWSGIMXQE-ODCDIBDESA-N
Target: Falcipain 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 591.02, ALogP 3.2, HBA 8, HBD 3, PSA 146.63, QED 0.36
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 2B (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q3HTL5
Assay: Inhibition of Plasmodium falciparum recombinant FP2B fused with maltose binding protein
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.67, ALogP 3.45, HBA 11, HBD 0, PSA 144.27, QED 0.36
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)[nH]c2c1
InChIKey: UMAAJZWIMZYNQE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.44, ALogP 3.83, HBA 4, HBD 2, PSA 70.35, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(C)ccc4[nH]3)cc2c1
InChIKey: ABQGCWNEYZRYSY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CC3CCN(S(=O)(=O)CC4CCCCC4)CC3)CC2)c1
InChIKey: KSDUDINTMMXLNJ-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.69, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: AVPJXROCPJGJBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(Cl)cc2)cc1
InChIKey: XROIFKGGWPRMAM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 475.95, ALogP 4.97, HBA 4, HBD 1, PSA 74.68, QED 0.31
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 wild type p53 MCF7 cell line
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 706.46, ALogP 6.11, HBA 5, HBD 1, PSA 73.12, QED 0.24
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(C)cc4[nH]3)cc2c1
InChIKey: QXSIQVZHEWNALE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(N)=O)ccc4O)c3O)nc2c1
InChIKey: AEOYTBFWYXDAMX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to F10a
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.44, ALogP 2.76, HBA 5, HBD 7, PSA 174.13, QED 0.2
Compound (SMILES): NC(=O)NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1
InChIKey: LMPLONXZQILWNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to F2a
Measurement: Ki = 71500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.4, ALogP 3.72, HBA 3, HBD 4, PSA 104.03, QED 0.45
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 wild type p53 MCF7 cell line
Measurement: IC50  16000 nM (pChEMBL 4.796000003814697)
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: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of proteasome
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Inhibition p53-HDM2 interaction by FP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 651.33, ALogP 7.14, HBA 3, HBD 1, PSA 77.92, QED 0.21
Compound (SMILES): CN(C)C(=O)c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: FXDOOWLBUJULIJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.93, ALogP 4.94, HBA 3, HBD 1, PSA 62.54, QED 0.63
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c([S+]([O-])Cc3ccccc3)cccc21
InChIKey: YXACEIROLMUHRO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 492.04, ALogP 6.55, HBA 3, HBD 1, PSA 65.29, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21
InChIKey: HFEFFYLNWHUHTO-PGUFJCEWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.79, ALogP 7.89, HBA 8, HBD 0, PSA 83.53, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21
InChIKey: HFEFFYLNWHUHTO-DHUJRADRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.79, ALogP 7.89, HBA 8, HBD 0, PSA 83.53, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
InChIKey: OKONXEMKRUEWBR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 431.94, ALogP 4.64, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: BCFNIKDKIBXOIX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to TP receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.91, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.67
Compound (SMILES): CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccc2)C1=O
InChIKey: KVLLHLWBPNCVNR-DFHRPNOPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.62, ALogP 1.71, HBA 6, HBD 2, PSA 117.33, QED 0.54
Compound (SMILES): O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: CXQUOFVDYCOSEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor by liquid scintillation counting
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effect on human PPARgamma transactivation in 293T cells
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.47, ALogP 6.06, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1
InChIKey: ZOKYIFYCPTXDCW-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)C[C@@H](O)c1ccccc12
InChIKey: XPUUSHNCNMQACG-DHIUTWEWSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 465.59, ALogP 2.42, HBA 5, HBD 3, PSA 104.89, QED 0.58
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(F)ccc2[nH]1
InChIKey: HXWDONFZGUZRTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.29, ALogP 4.02, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(C)cccc4[nH]3)cc2c1
InChIKey: TULGYMNEQDDQEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)cc12
InChIKey: QAKBRLMMNDWGCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.05, HBA 3, HBD 2, PSA 61.12, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)[nH]c2c1
InChIKey: AJFDNDHEMZTZEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 4.75, HBA 4, HBD 2, PSA 70.35, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC=C(CCc2ccc(F)cc2F)CC1
InChIKey: SMWLFHWQLUJVNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
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 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 644.79, ALogP 7.13, HBA 6, HBD 0, PSA 101.48, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: BZKLWACICJITOJ-QBZCPKQRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 670.87, ALogP 4.04, HBA 7, HBD 4, PSA 159.77, QED 0.19
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC3R expressed in HEK293 cell
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
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: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.1 nM (pChEMBL 10)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
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): Cn1c(=O)cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: KXJVMFXTTSRQMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 431.97, ALogP 5.42, HBA 4, HBD 1, PSA 37.27, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)n1
InChIKey: CQECFJNZZPYKHL-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4