lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CC(CN)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: YNQXUMJCYZGWED-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 237.3, ALogP 3.15, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cl.Oc1ccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)cc1
InChIKey: ITKNXMDSETWUIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): COc1ccc2cccc(CCCN3CCN(C4CCCCC4)CC3)c2c1.Cl
InChIKey: JCFGYMMZVMTPBO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Cl.N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: BIPTYAJUBCKRSI-YNDBEVAQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 392.38, ALogP 2.72, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: DJSOHWCDIVRKMG-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.69, ALogP 3.95, HBA 6, HBD 3, PSA 103.04, QED 0.28
Compound (SMILES): CC1(C)CCCN(CCCCCn2c3ccccc3c3ccccc32)C1.Cl
InChIKey: LEYFXHPAZPRPEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 348.53, ALogP 6.09, HBA 2, HBD 0, PSA 8.17, QED 0.49
Compound (SMILES): CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: UXAMBBJHHKLTIB-SNYZSRNZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1-alpha-stimulated calcium mobilization
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.65, ALogP 4.99, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CCN1CCCC[C@@H]1[C@H](CO)c1ccccc1.Cl
InChIKey: SXBGSGKJIAMWDZ-CTHHTMFSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 233.35, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cl.NC(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N
InChIKey: IGTNFZZJFOZGKS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.24, ALogP -0.03, HBA 5, HBD 4, PSA 139.27, QED 0.59
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O
InChIKey: BLDFTJDRTZRQNT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 425.92, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCN3CCCCC3)cc2C1=O.Cl
InChIKey: YRJCDUZMBIFSHZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.5, ALogP 3.01, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3C2=O)c1.Cl
InChIKey: RPGNUBTXSYKFBJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.5, ALogP 3.01, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COc1ccc(CN2C(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3C2=O)cc1.Cl
InChIKey: ZMENCLCLKJUZJD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.5, ALogP 2.71, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3=O)cc2)CC1.Cl
InChIKey: MNOZJGDIRIYZSQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 455.99, ALogP 4.08, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: WEVNWEYCEGALHH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 421.54, ALogP 3.43, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1.Cl
InChIKey: KRHAHPJTGVZPLO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 344.35, ALogP 2.11, HBA 6, HBD 3, PSA 122.48, QED 0.62
Compound (SMILES): Cl.Nc1c(C(=O)c2ccc(C(F)(F)F)cc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: RHLSWBCZEDGXKJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 382.32, ALogP 3.12, HBA 5, HBD 3, PSA 113.25, QED 0.6
Compound (SMILES): Cl.Nc1c(C(=O)c2ccccc2Cl)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: OQRJAENWRCMZJK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.77, ALogP 2.75, HBA 5, HBD 3, PSA 113.25, QED 0.63
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: VRWWEJCGVDKPNM-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 391.39, ALogP 2.65, HBA 3, HBD 1, PSA 66.64, QED 0.8
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: YWYAWJIMMUVLHJ-UNTBIKODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.45, ALogP 3.43, HBA 3, HBD 1, PSA 66.64, QED 0.76
Compound (SMILES): Cl.Nc1c(C(=O)c2ccc3ccccc3c2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: VPOJXTIQGPGUBJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.38, ALogP 3.25, HBA 5, HBD 3, PSA 113.25, QED 0.48
Compound (SMILES): CC(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N.Cl
InChIKey: NNMDITWTFJJGNE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 252.25, ALogP 1.07, HBA 5, HBD 3, PSA 113.25, QED 0.69
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O.Cl
InChIKey: XBWLHRZFKIYOAV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 453.97, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC.Cl
InChIKey: LOWCJKIGWGOHON-UOOHXKBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.73, ALogP 3.49, HBA 8, HBD 3, PSA 129.34, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: CULFTTHMSNFFGV-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.72, ALogP 2.8, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](C)CC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: FVCFDIKLSOFTAA-AXJOLAQLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C.Cl
InChIKey: JGRQUGJQERRYJM-GSJHZVIBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 498.71, ALogP 5.11, HBA 5, HBD 3, PSA 93.81, QED 0.28
Compound (SMILES): Cl.Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: GQWKVVRNJYWTIQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.32, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1.Cl
InChIKey: QHPRTFZCZMQBGR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 328.35, ALogP 2.41, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): Cc1ccccc1C(SCCCN1CCC[C@@H](C(=O)O)C1)c1cccc(C)c1C.Cl
InChIKey: FVIVZNYFUILMGY-TXMHOICOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.61, ALogP 5.62, HBA 3, HBD 1, PSA 40.54, QED 0.57
Compound (SMILES): Cl.Oc1ccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc2c1
InChIKey: AXHYVNNFFSXOSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 352.52, ALogP 4.43, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(N)=O)c1)C(C)C.Cl
InChIKey: WZQRRTIHJJHUHS-WADJCLDNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 465.64, ALogP 2.39, HBA 6, HBD 4, PSA 136.9, QED 0.28
Compound (SMILES): CC1(C)CCCN(CCCCn2c3ccccc3c3ccccc32)C1.Cl
InChIKey: YGGFKLVRCKZJDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 334.51, ALogP 5.7, HBA 2, HBD 0, PSA 8.17, QED 0.54
Compound (SMILES): Cl.c1ccc2c(c1)sc1c(N3CCOCC3)ncnc12
InChIKey: BWFHREKMVJCVHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of p110alpha by SPA assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 271.34, ALogP 2.68, HBA 5, HBD 0, PSA 38.25, QED 0.68
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VPPZZONXBCNSHM-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 552.75, ALogP 3.89, HBA 7, HBD 4, PSA 140.34, QED 0.19
Compound (SMILES): Br.C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21
InChIKey: YKAWXLKLBCDEQW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.Cl
InChIKey: FTCLOQTYHFLBTN-NASAGWTASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1850.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCC(O)CC2)C(C)C)ccc1OC.Cl
InChIKey: LUDOUDMPBKSQKW-AJVBMILFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.77, ALogP 2.6, HBA 8, HBD 4, PSA 126.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCC(OC)CC2)C(C)C)ccc1OC.Cl
InChIKey: MYSYDBJWCRAKDW-JPGIMWQJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.8, ALogP 3.26, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CCC(C)O)C1=O.Cl
InChIKey: BGVVHPOHFQGXHV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 receptor expressed in CHO cells assessed as inhibition of MIP-1-alpha-stmulated calcium mobilization
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): Cc1ccc(NC(O)c2ccc(CN3CC[C@@H](CN(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIKey: WUBCUCUJJCTKCP-HUZAIJNCSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of human Lyn kinase expressed in Sf9 cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 592.67, ALogP 5.49, HBA 9, HBD 3, PSA 102.33, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(CNCCO)cc(C(C)(C)C)c1O.Cl
InChIKey: ZCTQZZUXQIJHCX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of TR by DTNB-coupled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.42, ALogP 3.07, HBA 3, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl
InChIKey: WYFQISZPWOIARA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): C[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1.Cl
InChIKey: PVMXAUUFRLKUSI-VEIFNGETSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.55, ALogP 6.27, HBA 5, HBD 0, PSA 68.09, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nc(C)no2)C(C)C)ccc1OC.Cl
InChIKey: CNWPSPGVTMFXJJ-ABQSJWOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.73, ALogP 3.47, HBA 9, HBD 3, PSA 141.96, QED 0.22
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CC[S+]([O-])C(c2ccccc2)c2ccccc2)C1
InChIKey: HJXIRCAVTQIKQH-QXWNOFBNSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.5, ALogP 3.32, HBA 3, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CCNCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: KADAWHHMYUKFSW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 464.6, ALogP 4.93, HBA 5, HBD 1, PSA 21.75, QED 0.56
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: ACWZYKDWMZIKGW-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 497.44, ALogP 3.8, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): COc1ccc(CC2c3nnc(C(F)(F)F)n3CCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: AHPUAWGODYYARD-SMRSSTSJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.47, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.37
Compound (SMILES): CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: IISVEMRUXSLANN-WXGKZINCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 2.97, HBA 5, HBD 1, PSA 77.04, QED 0.58
Compound (SMILES): Cc1cccc(NC(=N)c2ccc(-c3ccc(Cl)cc3)o2)c1.Cl
InChIKey: WDPSPPSKXLCVMX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse recombinant Nav 1.8 channel expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 310.78, ALogP 5.35, HBA 2, HBD 2, PSA 49.02, QED 0.51
Compound (SMILES): Cl.O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: YIBANJCRCKSMON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human mGluR5 expressed in CHO cells assessed as potentiation of glutamate response by FLIPR assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.81, ALogP 3.78, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1.Cl
InChIKey: JECUWPGMXPECMQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.58, ALogP 1.85, HBA 6, HBD 4, PSA 147.14, QED 0.29
Compound (SMILES): Cc1ccn(/N=C/Cc2cccc(C(F)(F)F)c2)c(=O)c1CC(=O)NCc1ccc(N)nc1.Cl
InChIKey: MMVDCSORJFQGRM-CPEPBPSMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2706 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.46, ALogP 3.09, HBA 6, HBD 2, PSA 102.37, QED 0.53
Compound (SMILES): Cc1ccn(NS(=O)(=O)c2cccc3ccccc23)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: TZLGWENJAJXWGA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1243 nM (pChEMBL 5.909999847412109)
Descriptors: MW 503.58, ALogP 2.39, HBA 6, HBD 4, PSA 147.14, QED 0.22
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-WUKJGCQFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.O=C(c1ccccc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: XAMKLIVWXRZDBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 433.55, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: DFUGESMXMUMLJG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 468, ALogP 4.22, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)Nn3ccc(C)c(CC(=O)NCc4ccc(N)nc4)c3=O)cc2)c(C)s1.Cl
InChIKey: HVECZQLWLNUVFN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 537.67, ALogP 3.27, HBA 8, HBD 3, PSA 136.18, QED 0.32
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1F)Cc1cc(F)c(F)cc1F
InChIKey: PULIYQUBGWSFJQ-NWGPWHLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(=N)N[N+](=O)[O-])CN2)cc1.Cl
InChIKey: ZAFFLQZEIWDFLV-DMLYUBSXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 435.49, ALogP 0.35, HBA 7, HBD 6, PSA 170.51, QED 0.09
Compound (SMILES): Br.c1cnc2[nH]c(C3CCCNC3)cc2c1
InChIKey: JGMRPCGUYNSXRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1ccc(OCC2(N)CC2)cn1.Cl
InChIKey: GSGZZARHHXAPBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 178.23, ALogP 1.26, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Br.Clc1ccc2cc(C3CCCNC3)[nH]c2n1
InChIKey: DHLDNHCNHWORKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.72, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CNC1(COc2ccc(C)nc2)CC1.Cl
InChIKey: NDRSHLNLKPMLHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CN(C)C(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: LXJVQDBDORPBIC-YDALLXLXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.43, ALogP 1.97, HBA 6, HBD 2, PSA 101.04, QED 0.66
Compound (SMILES): Br.NC1=Nc2c(F)cccc2CN1
InChIKey: JZERDVHARXCAPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 165.17, ALogP 0.88, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): CC1NC(N)=Nc2ccccc21.I
InChIKey: GTVYLQQFFYUFPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 161.21, ALogP 1.3, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): CNC1(COc2ccc(Br)nc2)CC1.Cl
InChIKey: DFLSXMGEZDATIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 257.13, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): COc1cccc2c1N=C(N)NC2.I
InChIKey: GNIGPKZXCLGRFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 177.21, ALogP 0.74, HBA 4, HBD 2, PSA 59.64, QED 0.66
Compound (SMILES): CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.Cl
InChIKey: RPUCLJDFEMTLBQ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of recombinant PYK2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 506.51, ALogP 3.74, HBA 7, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1)N[N+](=O)[O-]
InChIKey: RAHJIJNJJYWKFO-NXCSSKFKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 474.35, ALogP 1.64, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): Cl.c1cnc2[nH]c(C3CCNC3)cc2c1
InChIKey: QQYBNTAMLYAHOJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 187.25, ALogP 1.64, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Br.O=C(Nc1cccnc1)Oc1ccc(OCc2nc3ccccc3s2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: CLLBANALFCYATF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 547.68, ALogP 7.99, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): Cl.Cn1c(C(=O)O)cnc1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: DCOLTGMKTLIRKN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 356.81, ALogP 3.94, HBA 4, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): Cl.O=C(O)c1c[nH]c(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: UJNAONJNSXWHOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 342.78, ALogP 3.93, HBA 3, HBD 2, PSA 75.21, QED 0.71
Compound (SMILES): Cl.NC1(COc2cccnc2)CC1
InChIKey: ZWKYSIHYWPEJLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 164.21, ALogP 0.95, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): CCOC(C)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O.Cl
InChIKey: ZGLSOBCUTUFGHE-LMEMKYRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 0, PSA 101.27, QED 0.46
Compound (SMILES): I.NC1=Nc2cc(Cl)ccc2CN1
InChIKey: RTGFHPHIKMTEJB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(Sc3ccc(Cl)cc3)cc(CC[C@@H](C)NC(=O)[C@H]3CNCC[C@H]3c3ccccc3)c2=O)cc1.Cl
InChIKey: AJGOIOKVJLEJPW-QXKBRRTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-receptor (MC4R)
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 603.19, ALogP 5.88, HBA 7, HBD 2, PSA 85.25, QED 0.24
Compound (SMILES): Cl.Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QMXPMNLVRZNSJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cl.Nc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: YCMLCJCXSRHVFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 265.36, ALogP 2.94, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): COc1ccc2ncnc(Nc3ccccc3)c2c1.Cl
InChIKey: IYWNXMLTADHILU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 251.29, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): I.NC1=Nc2cccc(F)c2CN1
InChIKey: CINLJSLPWMNWSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 165.17, ALogP 0.88, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): Cl.O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl
InChIKey: LQNMQACSYBBYOB-DHBRAOIWSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 630.62, ALogP 5.42, HBA 5, HBD 1, PSA 86.79, QED 0.25
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZRBAXKQWVLJKIW-DNCNXDHKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 845.19, ALogP 8.1, HBA 6, HBD 6, PSA 136.72, QED 0.07
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: DYDXQFMZRXHIRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCCc3ccccn3)nc2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: UFWBSYCNSBCHQV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 596.64, ALogP 4.64, HBA 11, HBD 0, PSA 123.89, QED 0.2
Compound (SMILES): Cl.Fc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1.O
InChIKey: AAKIXCCSTOUNAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.39, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1.Cl.Cl
InChIKey: SSPBPHBWRRXKRC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 608.53, ALogP 5.69, HBA 7, HBD 4, PSA 142.34, QED 0.14
Compound (SMILES): CNC1(COc2cncc(Br)c2)CC1.Cl
InChIKey: ANRIPGHNXBDSAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 257.13, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIKey: YCCNKEYQJFUUEG-CWQUOYFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 645.72, ALogP 3.72, HBA 8, HBD 4, PSA 156.34, QED 0.16
Compound (SMILES): Cl.N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)COc1ccccc1
InChIKey: KDMXJFUGIDGZQL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.46, ALogP 3.41, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cl.Cl.Oc1nc(O)c(Cl)c(N2CCN(c3nc(O)nc(O)c3Cl)CC2)n1
InChIKey: TUHIAPQCWPLLFY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli TP
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.17, ALogP 0.72, HBA 10, HBD 4, PSA 138.96, QED 0.59
Compound (SMILES): CN1CC=C(c2ccc(F)cc2)CC1.Cl
InChIKey: ASGHTQNAMCDXPA-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 191.25, ALogP 2.54, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1CC=C(c2cccc(O)c2)CC1.Cl
InChIKey: FOEOAOOYBUWSFV-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 189.26, ALogP 2.11, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(Cl)c4)c3Cl)cccn2c1Br.Cl
InChIKey: OINUJLITXPRZHC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 625.74, ALogP 6.73, HBA 5, HBD 2, PSA 87.97, QED 0.24
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIKey: YHMKUNLYACKUJI-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 719.52, ALogP 5.63, HBA 5, HBD 1, PSA 86.79, QED 0.23
Compound (SMILES): C=CCN([C@H]1CNC[C@@H]1N(CC=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIKey: URUGJKIRQBKYEU-VROPFNGYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 461.61, ALogP 2.08, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1.Cl
InChIKey: JKWWXGQYJKTLCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 298.36, ALogP 3.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Cc1ccccc1N1CCN(CCCCc2cc(-c3ccccc3)no2)CC1.Cl
InChIKey: UGDAYFSLNWLBJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of the radioligand [3H]spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells
Measurement: Ki = 6512 nM (pChEMBL 5.190000057220459)
Descriptors: MW 375.52, ALogP 4.79, HBA 4, HBD 0, PSA 32.51, QED 0.56
Compound (SMILES): CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIKey: SCJKORMQHLNCJX-CCQIZPNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.72, ALogP 3.64, HBA 5, HBD 1, PSA 86.79, QED 0.49
Compound (SMILES): C=C(C)CN([C@H]1CNC[C@@H]1N(CC(=C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIKey: ATNMIJRVFFYAAB-UKOKCHKQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 489.66, ALogP 2.86, HBA 5, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: CVPTWPSVGFINHH-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.74, ALogP 4.58, HBA 6, HBD 3, PSA 103.04, QED 0.24
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.Cl
InChIKey: XKKUFVJTJOGHTI-CCQIZPNASA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 490.67, ALogP 4.74, HBA 5, HBD 2, PSA 81.42, QED 0.3
Compound (SMILES): Cl.Cl.O=C(NCCCCCCCCCCNC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: QLUOGMSFNJAQMW-SPQSABDJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2A adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 817.13, ALogP 7.32, HBA 6, HBD 6, PSA 136.72, QED 0.08
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Br)cc2)C1)N[N+](=O)[O-]
InChIKey: IPPXFTGDOZQZIY-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 484.36, ALogP 1.1, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): CCOC(=O)C1CN=CNC1.Cl
InChIKey: SHMYPMVJMTUNLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 156.18, ALogP -0.2, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: QAOMITDWHWWIST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 313.33, ALogP 3.4, HBA 4, HBD 1, PSA 68.06, QED 0.54
Compound (SMILES): COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC.Cl.Cl
InChIKey: SPMFEULFGGPQLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.4, ALogP 2.65, HBA 8, HBD 2, PSA 116.66, QED 0.52
Compound (SMILES): Cl.Cn1cc(C2=C(c3ccc4cc5n(c4c3)CCC(CN)C5)C(=O)NC2=O)c2ccccc21
InChIKey: MKUURCYBUTWIJT-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of myosin light chain kinase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 2, PSA 82.05, QED 0.5
Compound (SMILES): Cc1[nH]nc2c1/C(=N/N=C(N)N)CC(c1ccccc1Cl)C2.Cl.Cl
InChIKey: ULLKUNPNTOSAND-ORKRDPRMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: In vitro inhibition of acid induced swelling in rat platelets by 50% as a measure of NHE-1 inhibition
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.8, ALogP 2.08, HBA 3, HBD 3, PSA 105.44, QED 0.45
Compound (SMILES): Cl.c1ccc(-c2ccc(NCCN3CCCCC3)nn2)cc1
InChIKey: ZUJIDZBJNCNKDX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibition of acetylcholinesterase in homogenized rat striatum.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cl.Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: XSQMYBFFYPTMFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110-alpha expressed in SF9/Baculovirus system by SPA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.Cl
InChIKey: XGDFITZJGKUSDK-UDYGKFQRSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 0.53, HBA 4, HBD 4, PSA 112.65, QED 0.56
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCCSC(c2ccccc2)c2ccccc2)C1
InChIKey: GKEZRVHTLIQRNL-VEIFNGETSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 369.53, ALogP 4.7, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): COc1ccc(CC(N)CCC(C)C)cc1OCCc1ccccc1.Cl
InChIKey: XTUXBGFZHHBEBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.5, ALogP 4.62, HBA 3, HBD 1, PSA 44.48, QED 0.69
Compound (SMILES): CN1CCC2(CC1)OC=C(c1ccc(F)cc1)C2=O.Cl
InChIKey: BDPRXASSSQEJIA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.3, ALogP 2.23, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCN.Cl
InChIKey: YGPHAYILBZQXID-YOTVLOEGSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibitory activity against N-myristoyltransferase (NMT) of candida albicans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.64, ALogP -0.31, HBA 8, HBD 6, PSA 185.87, QED 0.11