lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: GPCDDSGATDSOEO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 57.63 nM (pChEMBL 7.239999771118164)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC
InChIKey: FSPQCTGGIANIJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.44, ALogP 3, HBA 5, HBD 2, PSA 90.65, QED 0.86
Compound (SMILES): Fc1ccccc1N1CCN(Cc2cnn(-c3ccccc3)c2)CC1
InChIKey: UTUCAVNEOKJWJU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 336.41, ALogP 3.33, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccc(C(F)(F)F)cc2C1
InChIKey: ZXYMQVABWZXTNI-BBRMVZONSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.4, ALogP 2.15, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): Cc1ccc(Sc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: AJBWMHGSVUAWPG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 55.17 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.52, ALogP 3.84, HBA 6, HBD 2, PSA 118.41, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(-c3cn[nH]c3)[nH]c2n(CCC)c1=O
InChIKey: FJOWCRNUYDSBQY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.34, ALogP 1.1, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: GSAQUTYXPUBDFU-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 1.08, HBA 6, HBD 1, PSA 96.83, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1
InChIKey: VBIYDORVDCFKHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.34, ALogP 2.58, HBA 6, HBD 2, PSA 110.29, QED 0.53
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 822.94, ALogP 2.25, HBA 13, HBD 8, PSA 267.04, QED 0.17
Compound (SMILES): FC(F)(F)c1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n(Cc3ccccc3)c2c1
InChIKey: LCODEYMRFPTFAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.47, ALogP 5.84, HBA 5, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)C)o1
InChIKey: BIEDNGLUYFVOFK-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.54, ALogP 4.69, HBA 7, HBD 2, PSA 123.42, QED 0.43
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)c(F)c4)n3)cc2)N1
InChIKey: GNLKZOCFPXHKNV-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from S1P4 expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: MJWAQGWWWAVZBT-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 367.41, ALogP 3.43, HBA 6, HBD 1, PSA 98.23, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: WRMKMRQOTNABKR-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.38, ALogP 3.61, HBA 7, HBD 1, PSA 107.46, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: IVMAUBHAANPYCK-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 558.56, ALogP 5.24, HBA 7, HBD 2, PSA 123.42, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)N1
InChIKey: YARHFBRDYSZBIN-PCCBWWKXSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from S1P4 expressed in CHO cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.49, ALogP 5.57, HBA 5, HBD 2, PSA 88.25, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: QSFFAUMRNCREGS-NSHDSACASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.36, ALogP 3.06, HBA 7, HBD 1, PSA 107.46, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NCC(F)(F)F)C(=O)c1nnc(-c2ccco2)o1
InChIKey: LDQAOERTIHJZOI-STQMWFEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.43, ALogP 3.36, HBA 7, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: SILRUCMXYIKULW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.46, ALogP 3.43, HBA 6, HBD 3, PSA 130.44, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: QKFIBTRJEFARQH-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: TYUNJJSHOCWVMW-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(CC)o1
InChIKey: QFXNURNWJUSIOB-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 510.51, ALogP 4.13, HBA 7, HBD 2, PSA 123.42, QED 0.46
Compound (SMILES): CCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: GHTUFXSMIMCXKN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 55.55 nM (pChEMBL 7.25)
Descriptors: MW 440.57, ALogP 4.3, HBA 6, HBD 3, PSA 130.44, QED 0.27
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccccc2C1
InChIKey: XPBPXSHSZZUSRN-HOTGVXAUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 16985 nM (pChEMBL 4.769999980926514)
Descriptors: MW 313.4, ALogP 1.13, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: DHFUVVTYPXJZAP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.64, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: NHHSZFFUNUCPFW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 30.78 nM (pChEMBL 7.510000228881836)
Descriptors: MW 420.49, ALogP 3.74, HBA 6, HBD 3, PSA 130.44, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
InChIKey: NIVYQYSNRUIFIF-KAVGSWPWSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of recombinant NEK1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(OC)o1
InChIKey: YODJPZCMOLJXNN-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 512.49, ALogP 3.58, HBA 8, HBD 2, PSA 132.65, QED 0.46
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UNYJVWZXEKKEFY-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: AHACAAIJLXKRGT-HOTGVXAUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.42, ALogP 0.95, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: VPZYTLSYUXWBNC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2
InChIKey: XMBOYYSWFRJUQR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: YOCQLGXBNLZHFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.32, ALogP 6.04, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccs2)o1
InChIKey: OIKRJCDAWZOUQV-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 564.59, ALogP 5.3, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F
InChIKey: FHNSJPBSQRUIHY-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1
InChIKey: ZRZPADJCBAXTCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 38.52 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.48, ALogP 3.53, HBA 6, HBD 2, PSA 121.65, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MDITZAGGLWOQIT-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 1.12, HBA 5, HBD 1, PSA 88.64, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from S1P4 expressed in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)N1
InChIKey: LTSLZRLZTPLAGI-XZOQPEGZSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from S1P4 expressed in CHO cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.54, ALogP 5.72, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12.O=C(O)C(F)(F)F
InChIKey: SIPQUNGTZISIHJ-KXGBIOHPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: ZSSCFBDEVDZJNE-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.51, ALogP 4.07, HBA 7, HBD 2, PSA 127.33, QED 0.44
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
InChIKey: UIRLFLOVKAOFEX-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of CTAK1
Measurement: Ki > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 434.47, ALogP 1.54, HBA 9, HBD 2, PSA 153.63, QED 0.63
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4F)n3)cc2)N1
InChIKey: NFEFCBPHVVPEHI-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from S1P4 expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1
InChIKey: ZXEYXJKZEQUHBP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 13.56 nM (pChEMBL 7.869999885559082)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(N(C)C)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XRIMMJTYAWYVEL-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 507.59, ALogP 4, HBA 8, HBD 2, PSA 130.57, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: JFRKHSHRRULFQC-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 548.52, ALogP 4.83, HBA 8, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CMCVBOBNUPQRNQ-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 460.53, ALogP 4.02, HBA 8, HBD 2, PSA 136.56, QED 0.56
Compound (SMILES): CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: ACMVNXRJVDQYIR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 46.17 nM (pChEMBL 7.340000152587891)
Descriptors: MW 426.54, ALogP 3.91, HBA 6, HBD 3, PSA 130.44, QED 0.3
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 395.42, ALogP 2.53, HBA 7, HBD 1, PSA 102.53, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: IWXHPRDVQOTEBD-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 538.57, ALogP 4.87, HBA 7, HBD 2, PSA 123.42, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1
InChIKey: KMWOJLFOMSGXPY-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: YWXGCJWOIADHPX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 45.01 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.48, ALogP 3.83, HBA 6, HBD 3, PSA 130.44, QED 0.38
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: UOKGFRGTMUWXQL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 315.42, ALogP 4.16, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): c1ccc(N2CCN(Cc3ccc(-n4cccn4)cc3)CC2)cc1
InChIKey: PKQSDHHTBMYENT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC/N=C(S)/N=C1/C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: WMUDXJRYJFJINT-NVXMSLNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Functional bioactivity against delta opioid receptor in mouse vas deferens
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1046.22
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1
InChIKey: HRRDDUUHRLZHKI-ULQDDVLXSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 338.41, ALogP 1.02, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): CC1(C)N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QEYHDPDDWVGRLP-KSZLIROESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.46, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)nn2)C1
InChIKey: VEDCYFFCKNISSG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 316.41, ALogP 3.56, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3c4ccc(c3o2)CCc2ccc(cc2)CC4)CC1
InChIKey: FNHANZYICZUWQM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.7, ALogP 5.66, HBA 5, HBD 1, PSA 57.95, QED 0.29
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
InChIKey: JUKUQWGWZSESAV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki > 8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 443.91, ALogP 2.32, HBA 8, HBD 2, PSA 129.84, QED 0.64
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1
InChIKey: WDZRVYQTJKWKOX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2)cc(N)c1C#N
InChIKey: MPULMLDKNWNYOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 296.33, ALogP 2.12, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChIKey: YCXRBCHEOFVYEN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Non-competitive inhibition of SARS coronavirus 3C-like protease by Dixon plot analysis
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: IDPWSIWQGCMVFU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 70.15 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.49, ALogP 4.02, HBA 6, HBD 2, PSA 127.64, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccn3)c2)CC1
InChIKey: BVXSVALQOFIYSP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed in CHO cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: PMMMMZICRVMUKQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: ZYIMILUMMMUVLQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67574 nM (pChEMBL 4.170000076293945)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: LYLQJTSHZYGWBO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: CSDDCHPGQGWRLI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 448.5, ALogP 1.92, HBA 9, HBD 2, PSA 153.63, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn2ncnc12.O=C(O)C(F)(F)F
InChIKey: XITPHNDEVFYVCC-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: JATWQUFMAQBWNP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPbeta (long isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 52.89 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: VRWKFSXVIDXVMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expressed in CHO cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(OC)cc2)o1
InChIKey: RSSVJSZGQYSYNQ-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-IZEXYCQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Affinity Phenotypic Cellular interaction: (Inhibition of IL-2 Secretion in Jurkat cells) EUB0000651a ITK
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 623.85, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIKey: LDQKDRLEMKIYMC-XMMPIXPASA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 485.63, ALogP 4.17, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
InChIKey: PQVCEZVKPWHTFF-QFIPXVFZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human B tryptase
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 480.57, ALogP 3.71, HBA 8, HBD 2, PSA 129.57, QED 0.26
Compound (SMILES): COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Displacement of 4'-(7-Hydroxy-2-oxo-2H-chromen-3-yl)-[1,1'-biphenyl]-4-carboxylic acid from C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by probe addition and measured after 10 mins by fluorescence assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIKey: SEGKEJFCRFIMJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.47, HBA 5, HBD 1, PSA 89.11, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: GDWBWUCRKAYOMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity against human 5HT2A transfected in CHO cells by aurora beta lactamase reporter gene assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIKey: AUTFAIZVENWKKX-PIYFJZFMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: LNZXFOJVAULXCD-VFWKQFFXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.42, ALogP 1.07, HBA 5, HBD 2, PSA 100.15, QED 0.81
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl
InChIKey: OWYKAFABUYXQLE-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.78, ALogP 1.47, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YMFRPPUSWRHMPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor by radioligand binding assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 417.58, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: KNURBYIANGVDEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: KYCYRGUYNYCBAH-QFIPXVFZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKC epsilon at 5 uM ATP
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.5, ALogP 4.71, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: JPMYFOBNRRGFNO-UHFFFAOYSA-N
Target: Inositol polyphosphate multikinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU5
Assay: Inhibition of human IPMK using insP3 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: NEGWJHQAWQAHOF-YCPHGPKFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP by tight-binding assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.83, ALogP 2.23, HBA 5, HBD 1, PSA 89.15, QED 0.89
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(Cl)c2)ccc2c(C(F)(F)F)noc12
InChIKey: JRJIJEXVKDFRTL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of PPAR delta
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)c3ccccc23)N1
InChIKey: YWWWYGQQSBBBEZ-VCBZYWHSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIKey: XNZXFVFJRAJUDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 518.45, ALogP 6.35, HBA 5, HBD 1, PSA 75.8, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1
InChIKey: XUHBBTKJWIBQMY-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 711.67, ALogP 5.11, HBA 7, HBD 4, PSA 167.57, QED 0.09
Compound (SMILES): N[C@H](COc1cnc(Cl)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KLSYPIQWMFSSJW-FQEVSTJZSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKC epsilon at 5 uM ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.92, ALogP 5.38, HBA 4, HBD 2, PSA 76.82, QED 0.36
Compound (SMILES): CCOCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1
InChIKey: NLOWRHHPLNNIIQ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor S190A mutant expressed in CHO cells
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.52, ALogP 2.69, HBA 7, HBD 2, PSA 78.41, QED 0.43
Compound (SMILES): O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O
InChIKey: JTZKNOUMMWIARI-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 558.14 nM (pChEMBL 6.25)
Descriptors: MW 400.36, ALogP 2.93, HBA 7, HBD 4, PSA 145.27, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(C(C)CNC(C)=O)cn2C
InChIKey: VGEJQAGYVJVBQV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expressed in NIH3T3 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 260.34, ALogP 2.43, HBA 3, HBD 1, PSA 43.26, QED 0.92
Compound (SMILES): CC(C)c1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1
InChIKey: DYSZJGFBTWPUEV-RYRKJORJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 385.46, ALogP 2.52, HBA 5, HBD 2, PSA 102.66, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: VXQCCZHCFBHTTD-HNNXBMFYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP using Ac-WLA-AMC as substrate assessed as induction of substrate degradation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.37, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: KRAZOLZZRSRPAE-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 540.62, ALogP 4.84, HBA 8, HBD 2, PSA 107.73, QED 0.28
Compound (SMILES): CC(=O)OC1CC[C@]2(C)C3=C(C(=O)C[C@H]2C1(C)C)[C@]1(C)CCC(C(C)CCC(=O)O)[C@@]1(C)CC3=O
InChIKey: JIKRXLHICUVFAL-PCIHFJPFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GR-mediated transactivation of galactosidase reporter gene in HEK293 cells expressing 11betaHSD1
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.65, ALogP 5.53, HBA 5, HBD 1, PSA 97.74, QED 0.51
Compound (SMILES): O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: XHPZRPHYLGZLTO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 526.59, ALogP 4.78, HBA 8, HBD 2, PSA 107.73, QED 0.3
Compound (SMILES): COCCC1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)C1c1ccc(Cl)cc1Cl
InChIKey: DIFWLIKHISATKJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human recombinant 17-beta-HSD2 expressed in HEK293 cells
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 449.33, ALogP 5.32, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)ccc2Cl)N1
InChIKey: QKCRGRBXMIWGEO-IPYPFGDCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.83, ALogP 2.05, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2cnc(-c3ccc(Cl)cc3)s2)cc1OCCc1ccc2c(n1)NCCC2
InChIKey: XKXMEMPIHRKAQX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.07, ALogP 5.37, HBA 8, HBD 2, PSA 102.16, QED 0.28
Compound (SMILES): O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1
InChIKey: LZMYTXMTFJGQJA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.39, ALogP 3.58, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1SCCc1ccc2c(n1)NCCC2
InChIKey: GARROJJZLJSGSW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha-2b-beta-3 integrin by SPRA
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.59, ALogP 4.04, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): CC(C)(C)C[C@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YTBYOWZWBDYLQF-BGLPIVGWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-Bid from human recombinant Bcl-xL receptor
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 577.53, ALogP 4.33, HBA 5, HBD 3, PSA 82.7, QED 0.48
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)c1
InChIKey: MFBIUOFKXQKEGQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expressed in Escherichia coli using pyruvate as substrate after 10 mins by UV endpoint analysis
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.5, ALogP 4.6, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCc1c(OCCCn2nnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: CQTCWVWUQDCTSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 462.43, ALogP 4.64, HBA 7, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: WRGYDZSMTYBYJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of IKr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.45, ALogP 4.78, HBA 5, HBD 1, PSA 92.87, QED 0.45
Compound (SMILES): N#Cc1cc(OCCOCC2CC2)ccc1OCC(O)CNCCNC(=O)Nc1ccc(O)cc1
InChIKey: VAWYRUMIUGPAEX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as inhibition of cimaterol-induced [3H]cAMP accumulation incubated for 15 mins prior to cimaterol induction measured after 5 hrs
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 484.55, ALogP 2.22, HBA 8, HBD 5, PSA 145.1, QED 0.19
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)cc12
InChIKey: QXIUMMLTJVHILT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor W134A mutant expressed in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 287.36, ALogP 2.17, HBA 4, HBD 3, PSA 81.07, QED 0.79
Compound (SMILES): CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
InChIKey: JBLUMBNIBNHRSO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at rat beta-1 adrenergic receptor S190A mutant expressed in CHO cells
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 413.26, ALogP 2.77, HBA 4, HBD 3, PSA 81.07, QED 0.66
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LNZWDWPFTHLSHQ-WFLSRWDRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11betaHSD2 transfected in intact HEK293 cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 604.83, ALogP 8.29, HBA 5, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)cnc2Cl)N1
InChIKey: PBKKSVSTEODBGF-AGIUHOORSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 378.82, ALogP 1.45, HBA 6, HBD 2, PSA 115.55, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)O)c[n+]([O-])c2Cl)N1
InChIKey: WAIZXDRVXGIBOS-AGIUHOORSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 by tight-binding assay
Measurement: Ki = 2952 nM (pChEMBL 5.53000020980835)
Descriptors: MW 394.82, ALogP 0.69, HBA 6, HBD 2, PSA 129.6, QED 0.43
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIKey: UUVRLWUZZUEUAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58