lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): O=C1/C(=N\O)c2c(Br)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: QTELAWYFNQRZQY-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by spectrophotometric coupled enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.2, ALogP 3.18, HBA 5, HBD 1, PSA 71.36, QED 0.61
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O
InChIKey: MHFJMHMWBKXGQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 374.5, ALogP 5.27, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCC(=O)ON1CCN(C(=O)CNC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: YRQZQDNLNUWZOK-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 1.49, HBA 6, HBD 1, PSA 91.84, QED 0.8
Compound (SMILES): COC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: XCUPGEALSJOECC-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.48, ALogP 1.62, HBA 6, HBD 2, PSA 129.14, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NC3CCNCC3)n2)cc1
InChIKey: HUOIGBUQFVXFSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.73, HBA 6, HBD 2, PSA 83.98, QED 0.82
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C)cc1)C(=O)O
InChIKey: HPYUXOQIJPMIGD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: KHAYMJOODMVXOY-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 496.56, ALogP 2.79, HBA 6, HBD 2, PSA 129.14, QED 0.48
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCS(=O)(=O)CC2)C1
InChIKey: LLTORSDCOKMLEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 539.62, ALogP 2.58, HBA 6, HBD 1, PSA 77.89, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N)nc(NC3CCCCC3)n2)cc1
InChIKey: XHFPTFARONXDBM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.46, ALogP 2.87, HBA 6, HBD 2, PSA 97.97, QED 0.88
Compound (SMILES): CCCCOc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: KBPIAEVSGWRJLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 374.38, ALogP 3.74, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(OC)c2)cc1)C(=O)O
InChIKey: UKCHEONEJZMTLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1F)CC2
InChIKey: IBIKXOKLTWYROG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 260.27, ALogP 2.52, HBA 2, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC(N2CCC(C(F)(F)F)CC2)C1
InChIKey: HQUPRNPGAJKMAH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 557.58, ALogP 5.13, HBA 4, HBD 1, PSA 43.75, QED 0.52
Compound (SMILES): CC(C)(C)Oc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: JMHYAXLRTPAZFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.38, ALogP 3.74, HBA 5, HBD 0, PSA 69.15, QED 0.82
Compound (SMILES): Cc1cccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)c1
InChIKey: PGNWEUVRLKVTHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 408.4, ALogP 4.67, HBA 5, HBD 0, PSA 69.15, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1CO)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: UUVJAPHKXSSWSL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 506.96, ALogP 5.43, HBA 4, HBD 3, PSA 69.53, QED 0.42
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2nc(-c3cccc(C(=O)O)c3)sc2c1
InChIKey: JXGDNEBQKXIDTJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.44, ALogP 8.33, HBA 6, HBD 1, PSA 85.45, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cc3)ccc2c1
InChIKey: RLFCFNBVHLVDEF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): CCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: RZQFZIJFOYBYRS-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.88, ALogP 4.15, HBA 3, HBD 0, PSA 47.34, QED 0.8
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CC(=O)N(C(C)C)C1
InChIKey: JZLOVKHBMOYULJ-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.91, ALogP 4.54, HBA 3, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): COc1ccc(CNc2nc(SC)nc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIKey: MDRRJZBAXQKICB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.97, ALogP 5.15, HBA 7, HBD 1, PSA 64.86, QED 0.23
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCCC(CO)C1
InChIKey: HOTDCTULQONLKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.53, ALogP 3.87, HBA 4, HBD 2, PSA 60.74, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(OCC3CCCCC3)n2)cc1
InChIKey: CXMNVVPEMHYESO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.45, ALogP 4.53, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): COc1ccc(C2=NOC(c3noc(-c4cccc(OC)c4OC)n3)C2)cc1F
InChIKey: JIMSLYLACPDQDA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 399.38, ALogP 3.77, HBA 8, HBD 0, PSA 88.2, QED 0.62
Compound (SMILES): O=C(NCC1(O)CCCCC1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: SKMQRGIRPXXWFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 478.56, ALogP 4.45, HBA 4, HBD 3, PSA 69.53, QED 0.57
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC12CC3CC(CC(O)(C3)C1)C2
InChIKey: JRAIDSQDLQLLFW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 516.61, ALogP 4.84, HBA 4, HBD 3, PSA 69.53, QED 0.53
Compound (SMILES): Cn1cccc1Cc1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)n1
InChIKey: MNOONXYZUAAMRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 6541 nM (pChEMBL 5.179999828338623)
Descriptors: MW 421.5, ALogP 4.28, HBA 5, HBD 0, PSA 64.85, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CCc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: RGXSMAYXKHOHSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 29371 nM (pChEMBL 4.53000020980835)
Descriptors: MW 432.52, ALogP 5.14, HBA 4, HBD 0, PSA 59.92, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2[C@H]2CCCN2C(C)=O)cc1
InChIKey: YKLHMCDLIZAOMC-XMMPIXPASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.59, ALogP 4.89, HBA 6, HBD 1, PSA 105.25, QED 0.41
Compound (SMILES): O=c1[nH]c2cc(CN3CCCC3)ccc2n2cccc12
InChIKey: ZLYVTQGSZRQZLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 267.33, ALogP 2.38, HBA 3, HBD 1, PSA 40.51, QED 0.77
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(Cc3cccc(C(=O)O)c3)c[nH]c2c1
InChIKey: PUMKNVRDHABPBG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 535.43, ALogP 8.12, HBA 4, HBD 2, PSA 88.35, QED 0.21
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: FLCYQOXMJYAMLK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 585.47, ALogP 7.24, HBA 7, HBD 1, PSA 111.63, QED 0.2
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: KGEKKGLPXDUQNQ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of human recombinant MIF
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.34, ALogP 2.71, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEFAEFLFXOZVJY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.29, ALogP 3.42, HBA 3, HBD 0, PSA 47.34, QED 0.77
Compound (SMILES): CCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: VOYVNQFXGDJQCI-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.77, ALogP 2.74, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): COCCOc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OC(C)C)CC2)nc(-c2ccccc2)c1
InChIKey: NGYXNFDPXUTJPL-QFIPXVFZSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 556.62, ALogP 2.43, HBA 8, HBD 2, PSA 147.6, QED 0.38
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1
InChIKey: PDNVGDXATCGRSB-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.64, ALogP 2.82, HBA 8, HBD 2, PSA 147.6, QED 0.33
Compound (SMILES): CC(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: JHYBPHVVKVPUAR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 474.53, ALogP 4.04, HBA 5, HBD 2, PSA 67.12, QED 0.54
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccc(-c3ccccn3)c(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: QDJIUOZZAONOQM-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 470.53, ALogP 4.06, HBA 7, HBD 3, PSA 111.63, QED 0.26
Compound (SMILES): O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
InChIKey: BWHGMPCLAXAFFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.2, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): O=C1Nc2cc(CN3CCCC3)ccc2N2CCCCC12
InChIKey: CFSCMJAXYYFBFU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human C41 cells by DAPI staining-based FITC analysis
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 285.39, ALogP 2.59, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COCCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: FLZIWHXEHDCVMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 4444 nM (pChEMBL 5.349999904632568)
Descriptors: MW 396.51, ALogP 3.77, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): CN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: KSWQEVARQFALSR-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 360.29, ALogP 4.58, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): CN1CC[C@H](N(Cc2cccc(Cl)c2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MWKNUGHHPUTDRR-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at PR expressed in african green monkey CV-1 cells by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.29, ALogP 4.58, HBA 3, HBD 0, PSA 30.27, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCNS(=O)(=O)c2cccc(C)c2)CC1
InChIKey: NAWQSVHSFGBZLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5HT2A receptor in rat cortex
Measurement: Ki = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 431.56, ALogP 1.63, HBA 5, HBD 3, PSA 97.76, QED 0.35
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc(N2CCC(O)CC2)cc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCCC2CCCC2)CC1
InChIKey: KPFPHFVJOXSCGU-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 635.76, ALogP 3.53, HBA 8, HBD 3, PSA 152.61, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: TYSPZJVREGKCIO-MHZLTWQESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 620.75, ALogP 3.08, HBA 8, HBD 2, PSA 135.62, QED 0.41
Compound (SMILES): CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VGQBIBJVDNWZRI-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UHMQYWPLWZKMOS-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD2 from prostaglandin D1 receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GJFAJAHCWGSYHL-GYXROJBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 393.53, ALogP 3.47, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cnc(C6CC6)nc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: BDBXNJWHSFPFQG-GNZDRSMGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG potassium channel
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.6, ALogP 4.35, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: MQFMYYCALRUDSV-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.46, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: MJXRIUSTMWJDCG-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 302.42, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): O=C(c1ccccc1C1CCCC1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: YFOORSARAMYVQM-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.48, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@@H](C(=O)N2CCC(C(=O)N3CCCC3)(c3ccccc3)CC2)C(C)(C)C1)c1ccc(Cl)cc1
InChIKey: LVPHHNAIQIAGFF-USOMCTOXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human serotonin transporter expressed in CHO cell membrane by scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 550.19, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)F)cc1
InChIKey: ZSNMPXARMQLVQF-FGUUHEIUSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Antagonist activity at human neuropeptide Y4 receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.75, ALogP 5.97, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): O=C(O)/C=C(/CCc1ccc(Br)cc1F)c1ccccc1
InChIKey: TXZZTTXGFQGOTL-UVTDQMKNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Activation of human PDPK1 Y288G/Q292A mutant expressed in insect cell system assessed as substrate phosphorylation by fluorescence assay
Measurement: AC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 349.2, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)c1ccccc1C(=O)N(C1CCC1)[C@H]1CCNC1
InChIKey: GLMKIAAMEYVAIS-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1
InChIKey: SICDLTCNPWGIKJ-NRFANRHFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): CCNC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIKey: XOXRXPXQHFMGSV-SECBINFHSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 305.4, ALogP 2.04, HBA 5, HBD 3, PSA 62.39, QED 0.81
Compound (SMILES): O=C(c1ccccc1)N(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: YKTFTKYTVUHUCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.41, ALogP 3.57, HBA 2, HBD 2, PSA 48.13, QED 0.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
InChIKey: QIKVLLYGCWVAPN-JOSVBSQASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1091.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)c1nc2ccccc2[nH]1
InChIKey: QKQBZZDURLHJMJ-WIRXVTQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 597.67, ALogP 2.94, HBA 7, HBD 5, PSA 178.71, QED 0.17
Compound (SMILES): c1cc2cc(N(CC3CCOCC3)C3CCNCC3)ccc2[nH]1
InChIKey: YXAAWHCXAGWLQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.45, ALogP 3.15, HBA 3, HBD 2, PSA 40.29, QED 0.91
Compound (SMILES): N#Cc1ccccc1CN(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: VITWCGUBRNYQIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 330.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.85, QED 0.76
Compound (SMILES): COc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: DVAFTUPEVMCRKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 335.45, ALogP 3.94, HBA 3, HBD 2, PSA 40.29, QED 0.74
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: BPIZQAAUSWBFNS-KRWDZBQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.52, ALogP 2.06, HBA 8, HBD 2, PSA 138.73, QED 0.53
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: IGYSMXNFAHTQKV-DNQXCXABSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U50488 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 358.49, ALogP 4.09, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIKey: RORJDCFUMCDAJV-PPHZAIPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 526.66, ALogP 3.79, HBA 7, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: RXMROYPWKDYKEM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.8, ALogP 3, HBA 5, HBD 1, PSA 89.26, QED 0.75
Compound (SMILES): CNC[C@@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-GIDGLZBFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1
InChIKey: RFAXDYWZHZWHAW-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 296.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 420.58, ALogP 5.18, HBA 3, HBD 1, PSA 49.41, QED 0.57
Compound (SMILES): COC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CC1
InChIKey: FTYXCZDQFVLWBA-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CN(C)CCc1sc2ccccc2c1Cc1ccc(F)cc1
InChIKey: AWYSEPZPTVMKBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 Flp-In cells by liquid scintillation counting
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 313.44, ALogP 4.74, HBA 2, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QQXCPIPMLCDOFK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.39, ALogP 2.73, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCCC1
InChIKey: NEEISBJRSKJUGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 3027 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.51, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCCNC3)Oc3ccccc32)cc1
InChIKey: GRPWVPMQIZXAHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 12653 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.5, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 18471 nM (pChEMBL 4.730000019073486)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)s1
InChIKey: VASQNGVVNSPKTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.53, ALogP 4.18, HBA 4, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)o1
InChIKey: DZGPHYIVALBCKJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.46, ALogP 3.71, HBA 4, HBD 1, PSA 54.71, QED 0.9
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1F
InChIKey: WDRJOPIFDXFXRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 3794 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.49, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C=Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2
InChIKey: DXYUWDBNRPUHJY-FXBPSFAMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by spectrophotometric coupled enzyme assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 354.34, ALogP 3.06, HBA 5, HBD 1, PSA 71.36, QED 0.68
Compound (SMILES): CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LRMIBIGOYIYIOH-RLVOKJKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 421.52, ALogP 1.3, HBA 7, HBD 2, PSA 96.3, QED 0.71
Compound (SMILES): Cc1cc(C)c(N)cc1C
InChIKey: BMIPMKQAAJKBKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 135.21, ALogP 2.19, HBA 1, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
InChIKey: QFMDFTQOJHFVNR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.26, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): NC(=S)NNC(N)=S
InChIKey: KCOYHFNCTWXETP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 150.23, ALogP -1.43, HBA 2, HBD 4, PSA 76.1, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)c1ccc(F)cc1Cl
InChIKey: AUZDIOXDMKBXFK-VZNYXHRGSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 613.49, ALogP 5.38, HBA 4, HBD 4, PSA 98.66, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KJPFZGOXSBMBCC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 by fluorimetry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 450.59, ALogP 6.95, HBA 2, HBD 4, PSA 86.7, QED 0.14
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(CC)c(OCCCOC)c1)C(C)C
InChIKey: ARBJTFAFEPWZAO-QDSKXPNFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.69, ALogP 3.15, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(Br)c(OCCCOC)c1)C(C)C
InChIKey: FLYYEPGUPIYISO-COPCDDAFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.53, ALogP 3.35, HBA 6, HBD 3, PSA 114.12, QED 0.28
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1OC(F)F
InChIKey: JPWPZFYYVIFSAZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.6, ALogP 5.79, HBA 7, HBD 2, PSA 90.88, QED 0.3
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1
InChIKey: WPBLHQJDLOPHGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 382.5, ALogP 3.56, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCCC[C@@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-JOCHJYFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-QFIPXVFZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: ASHJFOIBKHRPEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.94, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)NCCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: LXIKXZQMCLIABU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.35, ALogP 2.58, HBA 4, HBD 2, PSA 70.92, QED 0.9
Compound (SMILES): O=C(NCCC1CC(c2ccc(O)c(F)c2)=NO1)c1ccc(F)cc1
InChIKey: UAPQSURMMCXUFR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of spontaneous secretion/release/recognition of MIF from freshly isolated human PBMC by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.33, ALogP 2.98, HBA 4, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCn2cccc2C1c1ccccc1
InChIKey: PSCSTQNZPOWDJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 after 45 mins
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 547.63, ALogP 6.08, HBA 4, HBD 1, PSA 45.44, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(C(=N)NCCCNS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: HBMLSWFKFNOFCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human cloned 5HT7 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 481.62, ALogP 2.86, HBA 5, HBD 3, PSA 97.76, QED 0.26
Compound (SMILES): COc1ccc(Cn2c(N3CCC(n4cc(C)cn4)CC3)nc3ccccc32)cc1
InChIKey: PUYPQZLPNDWKQC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 401.51, ALogP 4.44, HBA 6, HBD 0, PSA 48.11, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: QBUBIPIOMZYFEI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 428.56, ALogP 5.32, HBA 4, HBD 0, PSA 24.3, QED 0.42
Compound (SMILES): CN(C(=O)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)C1CCCCCC1
InChIKey: VZFUMZUWJFIKDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human microsomal 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.99, ALogP 4.61, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: BQPQSYLPPXUPAF-WIOPSUGQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 508.64, ALogP 1.91, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C
InChIKey: OTTLWNIOFJDSBI-XUZZJYLKSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 498.65, ALogP 2.29, HBA 6, HBD 3, PSA 103.67, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1
InChIKey: HYHNNPKOTNCPJU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) autophosphorylation expressed in baculovirus infected insect Sf9 cells after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.47, ALogP 6.54, HBA 2, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human tissue factor/factor 7a
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24
Compound (SMILES): O=C(Cc1ccsc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: CIJDMIDDQAIQKY-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 426.54, ALogP 3.21, HBA 6, HBD 4, PSA 90.82, QED 0.35
Compound (SMILES): O=C(Cc1ccc2ccccc2n1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: WYOIDQDVBJBJFI-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.56, ALogP 3.69, HBA 6, HBD 4, PSA 103.71, QED 0.25
Compound (SMILES): O=C(Cc1cnccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: XIOPYQYZZSGQJH-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.49, ALogP 1.94, HBA 7, HBD 4, PSA 116.6, QED 0.35
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3cc(N)ccc32)cc1.O=C(O)C(F)(F)F
InChIKey: ZVDYFBUMPGZWSK-ZMBIFBSDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 552.68, ALogP 1.8, HBA 7, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): CCCCc1ccc(CN(CCCCCCC(=O)O)S(C)(=O)=O)cc1
InChIKey: LMIHDKFZOCIOPZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Agonist activity against rat EP2 receptor expressed in HEK293 cells assessed as stimulation of cAMP release
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 369.53, ALogP 3.83, HBA 3, HBD 1, PSA 74.68, QED 0.54
Compound (SMILES): O=C(O)C1CCC(c2ccccc2)C1
InChIKey: IWOLSKRVZNXDNU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 190.24, ALogP 2.65, HBA 1, HBD 1, PSA 37.3, QED 0.78