lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: AHACAAIJLXKRGT-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncncc4Cl)CC3)nc2c1
InChIKey: RAIKWNSIBLSTAE-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.78, ALogP 3.35, HBA 5, HBD 1, PSA 60.94, QED 0.74
Compound (SMILES): C[C@@H]1CN(c2ncc(N)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: VKYMEZDEEIGFCN-CYBMUJFWSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.92, ALogP 5.73, HBA 5, HBD 2, PSA 74.07, QED 0.35
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: VPZYTLSYUXWBNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
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: 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 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: NGLOSTXYWNKKOB-HOTGVXAUSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.38, ALogP 0.47, HBA 4, HBD 4, PSA 118.44, QED 0.59
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), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of acidic pH 5.5-stimulated current in CHO cells expressing human TRPV1 receptor by patch clamp
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 410.32, ALogP 6.04, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-c2ncccc2C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FPKZLONASYLHRJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of acidic pH 5.5-stimulated current in CHO cells expressing human TRPV1 receptor by patch clamp
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 564.59, ALogP 5.3, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): Clc1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: MEHULQRIVRWVSD-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 222.72, ALogP 2.14, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Fc1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: JSBFVPCJAHEFGS-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 206.26, ALogP 1.62, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc([C@H]2CC[C@H]3CNC[C@H]32)c1
InChIKey: SFVFRPBFBCBTST-CYZMBNFOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Induction of 5HT2B receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 255.28, ALogP 3.42, HBA 1, HBD 1, PSA 12.03, QED 0.81
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCOc1nc(NCCc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: FQKRCTGZAXBPRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 2.61, HBA 7, HBD 2, PSA 102.42, QED 0.76
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: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 418.48, ALogP 3.53, HBA 6, HBD 2, PSA 121.65, QED 0.57
Compound (SMILES): COc1ccc2c(c1)-c1nnc(C)cc1C2=O
InChIKey: XSAAXKYPHJXQGS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat brain mitochondria
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 226.24, ALogP 2.01, HBA 4, HBD 0, PSA 52.08, QED 0.64
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.48, ALogP 1.12, HBA 5, HBD 1, PSA 88.64, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HZVNKGUULBQQTM-DTXPUJKBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 647.85, ALogP 5.48, HBA 6, HBD 6, PSA 182.13, QED 0.07
Compound (SMILES): CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: QZVAWPAPHHXIMZ-ACRUOGEOSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 521.61, ALogP 1.96, HBA 6, HBD 6, PSA 182.13, QED 0.17
Compound (SMILES): CCOc1nc(NC(=O)Cc2cccc(OC)c2)cc(N)c1C#N
InChIKey: JIVYDIADMNEKCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 326.36, ALogP 2.12, HBA 6, HBD 2, PSA 110.26, QED 0.84
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(NC(C)=O)cc2OC)cc(N)c1C#N
InChIKey: FRHVWPRTSRQKDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.43, ALogP 2.09, HBA 8, HBD 3, PSA 148.59, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ncc(NC(=O)CO)cc2Cl)CCN1c1nc2c(-c3ccc(F)cc3)cc(C(F)(F)F)cc2[nH]1
InChIKey: FEHIRMWSAFWMRU-CQSZACIVSA-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 562.96, ALogP 5.08, HBA 6, HBD 3, PSA 97.38, QED 0.29
Compound (SMILES): CCOc1nc(NC(=O)Cc2cccc(Cl)c2)cc(N)c1C#N
InChIKey: ICCHKYUWVDXHIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.77, ALogP 2.77, HBA 5, HBD 2, PSA 101.03, QED 0.88
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCOc1nc(NC(=O)CN(CC)CC)cc(N)c1C#N
InChIKey: LMDNBAXAXDSOMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.36, ALogP 1.21, HBA 6, HBD 2, PSA 104.27, QED 0.78
Compound (SMILES): COc1nc(NC(C)=O)cc(N)c1C#N
InChIKey: VPBKKYHENIEXJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 206.21, ALogP 0.5, HBA 5, HBD 2, PSA 101.03, QED 0.73
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCO)n2)c1
InChIKey: QLCYBHBQDYLQLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.38, ALogP 1.1, HBA 8, HBD 3, PSA 139.72, QED 0.63
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2n1
InChIKey: BVVLIWWUACSIDY-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.33, ALogP 3.72, HBA 5, HBD 1, PSA 60.94, QED 0.65
Compound (SMILES): Cc1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: RJHPNUQYHFQVKY-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.37, ALogP 3.61, HBA 4, HBD 1, PSA 48.05, QED 0.76
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 482.51, ALogP 4.07, HBA 7, HBD 2, PSA 127.33, QED 0.44
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1C
InChIKey: XZAIEUSFPGJCSN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
InChIKey: UIRLFLOVKAOFEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.47, ALogP 1.54, HBA 9, HBD 2, PSA 153.63, QED 0.63
Compound (SMILES): COC(=O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
InChIKey: KDNSEVMHCTWZMI-GFCCVEGCSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 583.92, ALogP 6.22, HBA 6, HBD 1, PSA 74.35, QED 0.17
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccc(Cl)cc2)cc(N)c1C#N
InChIKey: CLCSSDBGIADDIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 330.77, ALogP 2.77, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)N)CC4)c3Cl)c2n1
InChIKey: WQRQEGNSDKOBDW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 593.54, ALogP 3.52, HBA 6, HBD 3, PSA 141.71, QED 0.28
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from S1P1 expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)NCCc2ccccc2)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: VVCJRTMMELXQLE-KTXPOFAQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 846.29, ALogP 13.72, HBA 6, HBD 1, PSA 98.77, QED 0.03
Compound (SMILES): COCCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
InChIKey: GXSSKILQHZMJFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.41, ALogP 1.76, HBA 8, HBD 2, PSA 128.72, QED 0.62
Compound (SMILES): COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCS(C)(=O)=O)n2)c1
InChIKey: TUFCSONOIRZJQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 434.47, ALogP 1.16, HBA 9, HBD 2, PSA 153.63, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: AUGYEICWRGGSIW-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 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.35, ALogP 3.17, HBA 5, HBD 1, PSA 71.84, QED 0.75
Compound (SMILES): CCOC(=O)c1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1
InChIKey: MLPSBSFQAIFXGB-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.41, ALogP 3.48, HBA 6, HBD 1, PSA 74.35, QED 0.65
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 507.59, ALogP 4, HBA 8, HBD 2, PSA 130.57, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)Cc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: OFVTWMXKJKMHOE-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.38, ALogP 3.04, HBA 6, HBD 1, PSA 98.23, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(OC)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: OVCFMRWVQJAWDY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 566.52, ALogP 5.74, HBA 10, HBD 4, PSA 159.8, QED 0.2
Compound (SMILES): FC(F)(F)c1cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2cc1Br
InChIKey: RBOPCJUWLWVANT-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.24, ALogP 5.08, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3cc2C(F)(F)F)cc1
InChIKey: RPRXYBAWGKWROS-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.44, ALogP 7.01, HBA 4, HBD 1, PSA 48.05, QED 0.27
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
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: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 426.54, ALogP 3.91, HBA 6, HBD 3, PSA 130.44, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CCc4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: KIQOQKNHDYBUDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.49, ALogP 2.81, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.42, ALogP 2.53, HBA 7, HBD 1, PSA 102.53, QED 0.51
Compound (SMILES): COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1
InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1
InChIKey: LYDZCXVWCFJAKQ-ZFGGDYGUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 406.52, ALogP 6.01, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CC(=O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1
InChIKey: LLBAMDKUHRHNSH-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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.83, ALogP 4.16, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CNC1=O
InChIKey: BWYOFBHDLKEMKX-RDPGKOORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.42, ALogP 6.25, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): C[C@@H]1NC(=O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIKey: YFKDOMJVBVEBIG-YMPJLZLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 477.42, ALogP 6.39, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(CNc2cc3[nH]c(N4CCN(c5ncccc5C(F)(F)F)CC4)nc3cc2C(F)(F)F)cc1
InChIKey: YXRZIOJHLXKSAB-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 588.48, ALogP 6.95, HBA 5, HBD 2, PSA 60.08, QED 0.25
Compound (SMILES): C[C@@H]1CN(c2ncccc2Br)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: XXIWXQGVLZUIOD-GFCCVEGCSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 570.34, ALogP 6.54, HBA 4, HBD 1, PSA 48.05, QED 0.22
Compound (SMILES): C[C@H]1CN(c2ncccc2Br)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: XXIWXQGVLZUIOD-LBPRGKRZSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 570.34, ALogP 6.54, HBA 4, HBD 1, PSA 48.05, QED 0.22
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 10000 nM (pChEMBL 5)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 440.48, ALogP 3.83, HBA 6, HBD 3, PSA 130.44, QED 0.38
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2ccccc2)c1Cl
InChIKey: LLHYVOKTJUIONG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of calcium flux by FLIPR
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 305.17, ALogP 3.7, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: UOKGFRGTMUWXQL-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 = 28 nM (pChEMBL 7.550000190734863)
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(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 = 2400 nM (pChEMBL 5.619999885559082)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes
Measurement: Ki = 251.7 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1046.22
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CC(=O)N1C
InChIKey: SXNSKNFVWYYWIC-PUYQSQJYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 491.45, ALogP 6.73, HBA 2, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): FC(F)(F)c1cc(-c2nccs2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: XCNFCMREGLGKMX-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 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 498.46, ALogP 5.45, HBA 6, HBD 1, PSA 60.94, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(-c2ccncc2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: MZCNYIPYPOBMSO-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 492.43, ALogP 5.38, HBA 5, HBD 1, PSA 60.94, QED 0.39
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: RGGJMTLJEXSCMP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 420.52, ALogP 3.11, HBA 7, HBD 1, PSA 90.5, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: UGQHQQHLNZVKEI-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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.45, ALogP 4.6, HBA 4, HBD 1, PSA 48.05, QED 0.68
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: IZMSCUZURSHMPP-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.34, ALogP 4.32, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1
InChIKey: HRRDDUUHRLZHKI-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2727 nM (pChEMBL 5.559999942779541)
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: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
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(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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.41, ALogP 3.56, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: SKPCWOADTGRUOD-QNDRFUSQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P22141
Assay: Inhibition of trypsin like activity of yeast 20S proteasome
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 940.19, ALogP 2.64, HBA 11, HBD 11, PSA 298.61, QED 0.05
Compound (SMILES): FC(F)(F)c1cc(-c2cnccn2)c2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIKey: QOHJMVYILJDCMJ-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.42, ALogP 4.78, HBA 6, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3c4ccc(c3o2)CCc2ccc(cc2)CC4)CC1
InChIKey: FNHANZYICZUWQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 537.7, ALogP 5.66, HBA 5, HBD 1, PSA 57.95, QED 0.29
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCN)CC4)c3Cl)c2n1
InChIKey: JVGAVVDDOBLMCV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 664.66, ALogP 3.81, HBA 7, HBD 4, PSA 153.74, QED 0.15
Compound (SMILES): CCOc1nc(NC(=O)CC(C)C)cc(N)c1C#N
InChIKey: GRLTUBWHERWKSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 262.31, ALogP 1.92, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
InChIKey: JUKUQWGWZSESAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.91, ALogP 2.32, HBA 8, HBD 2, PSA 129.84, QED 0.64
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2OC)cc(N)c1C#N
InChIKey: PBKYQJDUQYHRCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.36, ALogP 2.12, HBA 6, HBD 2, PSA 110.26, QED 0.84
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1
InChIKey: WDZRVYQTJKWKOX-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 = 190 nM (pChEMBL 6.71999979019165)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.33, ALogP 2.12, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: HMULQEIBOXUZNN-GFCCVEGCSA-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 589.46, ALogP 6.29, HBA 5, HBD 2, PSA 68.28, QED 0.22
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: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChIKey: VXQYICLHHMETFH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.57, ALogP 6.35, HBA 10, HBD 2, PSA 137.8, QED 0.22
Compound (SMILES): COc1ccc2c(c1)-c1nnc(-c3cccc(C(F)(F)F)c3)cc1C2=O
InChIKey: BWEQEBUJVMCEEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-B in baboon liver mitochondria
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 356.3, ALogP 4.38, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCc3ccccc3)ccc1C2=O
InChIKey: OMKKTMGPWJJUAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat brain mitochondria
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.33, ALogP 3.58, HBA 4, HBD 0, PSA 52.08, QED 0.58
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: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.49, ALogP 4.02, HBA 6, HBD 2, PSA 127.64, QED 0.52
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(Br)ccc2Br)cc(N)c1C#N
InChIKey: JNCRDJFWGNSROM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.12, ALogP 3.64, HBA 5, HBD 2, PSA 101.03, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccn3)c2)CC1
InChIKey: BVXSVALQOFIYSP-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 = 31 nM (pChEMBL 7.510000228881836)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIKey: VATFNEMGBRWLHI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 264.35, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: ZYIMILUMMMUVLQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: UXZIDQIKMJUHLZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2Cl)cc(N)c1C#N
InChIKey: OOKAVNOVSANHGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2-mediated ATF2 phosphorylation
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 330.77, ALogP 2.77, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)C3CCCCC3)cc(C(F)(F)F)cc2[nH]1
InChIKey: HFOWLUKSAYYFJW-OAHLLOKOSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.01, ALogP 5.36, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: LYLQJTSHZYGWBO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1c[nH]c2ccccc12
InChIKey: AUMYBBQQNISSFF-TWKZVLNDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 572.79, ALogP 7.68, HBA 5, HBD 2, PSA 82.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)/C=C/C(=O)CC(=O)OC
InChIKey: OQTABBSTMSUYST-VHEBQXMUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 380.57, ALogP 6.12, HBA 4, HBD 0, PSA 60.44, QED 0.12
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: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in presence of 50% human serum
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CC(=O)N1
InChIKey: JUCZGNXHCDAERA-RDPGKOORSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 477.42, ALogP 6.39, HBA 2, HBD 1, PSA 38.33, QED 0.52
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: Displacement of [3H]SQ-29548 from TPbeta receptor (long isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(C)c1
InChIKey: NAFJGOVMSHSMOP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform beta expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: VRWKFSXVIDXVMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Wistar rat cortex homogenate
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc2[nH]1
InChIKey: SPIMJNQRNKJTCD-CYBMUJFWSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 540.97, ALogP 5.18, HBA 7, HBD 3, PSA 106.61, QED 0.42
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2ccc(N(C)C)cc2)o1
InChIKey: TWVQQXCMYPGMIH-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.47, ALogP 3.68, HBA 7, HBD 1, PSA 97.56, QED 0.72
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCN)CC4)c3Cl)c2n1
InChIKey: VAKTVFGHQHJZDC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Activity at human B2 receptor transfected in CHO cells assessed as ability to antagonize BK-induced inositol-phosphate accumulation
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 650.63, ALogP 3.5, HBA 7, HBD 4, PSA 153.74, QED 0.15
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: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14