lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: VUIHMLIDUYCGNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 485.57, ALogP 2.46, HBA 7, HBD 2, PSA 124.7, QED 0.51
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
InChIKey: LNRUTWQSWUTEMQ-RDGATRHJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibition constant preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.52, ALogP 3.54, HBA 5, HBD 3, PSA 128.52, QED 0.35
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
InChIKey: DZATYSMEKYVDKI-MTJSOVHGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity against human progesterone receptor in T47D breast cancer cells
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.43, ALogP 6.58, HBA 3, HBD 1, PSA 34.4, QED 0.52
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCC[C@H]2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-LLVKDONJSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity towards bovine clonal Alpha-1A adrenergic receptor
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccc(C(=N)N)cc2)Oc2ccccc21
InChIKey: YPXOVUQIYGTCJX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): NC(=O)/C=C1\CCc2c(F)cc(F)cc21
InChIKey: AQTRJSKRZHDGEX-ZZXKWVIFSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibitory concentration against lysyl oxidase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 209.19, ALogP 1.78, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
InChIKey: UKUFESJWXYHERJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 283.37, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: IMOFPVTXJUGLJF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 947 nM (pChEMBL 6.019999980926514)
Descriptors: MW 461.46, ALogP 6.32, HBA 3, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): NCC(=O)NC1(c2cc3ccccc3s2)CCCCC1
InChIKey: DWIFSQFRCNVIJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 288.42, ALogP 3.14, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): Clc1ccc(CCNCCNC2(c3cc4ccccc4s3)CCCCC2)cc1Cl
InChIKey: OJSYGXWHGGTEPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 447.48, ALogP 6.79, HBA 3, HBD 2, PSA 24.06, QED 0.37
Compound (SMILES): Clc1ccc(CCNC2(c3cc4ccccc4s3)CCCCC2)cc1Cl
InChIKey: OLHQDWZRRMDGQZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.41, ALogP 7.2, HBA 2, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: NYWZIWQEQFOYGG-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: In vitro inhibitory activity against human cathepsin G
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.98, ALogP 3.85, HBA 7, HBD 1, PSA 106.61, QED 0.56
Compound (SMILES): c1ccc2sc(C3(NCC4CCC4)CCCCC3)cc2c1
InChIKey: CEBKPTHIAVHSLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 299.48, ALogP 5.45, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): c1ccc2sc(C3(NCC4CC4)CCCCC3)cc2c1
InChIKey: QQXJAODHKUTUKQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 285.46, ALogP 5.06, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: SYTKLFTVOOOLQR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration against human Dopamine receptor D4.2 in CHO cells
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 461.67, ALogP 5.18, HBA 5, HBD 0, PSA 26.79, QED 0.55
Compound (SMILES): c1ccc(CNC2(c3cc4ccccc4s3)CCCCC2)cc1
InChIKey: CLNUDHUKSYPGAO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 321.49, ALogP 5.85, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CC(C)=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: AQJQLTLZYKRVDN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.48, ALogP 5.62, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Oc1nc2cc(Cl)ccc2c(O)c1-c1ccc(Oc2ccccc2)cc1
InChIKey: PDJGPBAMXFVBLT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.8, ALogP 5.76, HBA 4, HBD 2, PSA 62.58, QED 0.49
Compound (SMILES): CCn1nc(-c2cccnc2)c2ccccc2c1=O
InChIKey: SSNUPBSCHCYXHG-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in human whole blood
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 251.29, ALogP 2.48, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2=O
InChIKey: BHVLZDJJLSBOHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(SC)c2c1CCCC2O
InChIKey: RBCWUWDOOSYVAH-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 HEK293 cell membrane
Measurement: Ki = 35800 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.39, ALogP 3.02, HBA 5, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): CCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: VLSWNCNHLJXEJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.5, ALogP 5.84, HBA 2, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: GYPZKPCPQHCARI-VWNXMTODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.53, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
InChIKey: PHZXUKHBCDQECD-PVINZEOUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: XCOXOTJHYIPVBY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 342.44, ALogP 3.1, HBA 7, HBD 0, PSA 69.67, QED 0.58
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccco2)cc(C(C)C)c1OCC(F)F
InChIKey: IIGXFBSZCFYBHM-JCBBLABWSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro antagonist activity against RXR alpha in CV-1 cells
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 416.46, ALogP 6.7, HBA 3, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccs2)cc(C(C)C)c1OCC(F)F
InChIKey: DVYKPLHNGRWMAH-JCBBLABWSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.53, ALogP 7.17, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
InChIKey: RMHYEVXCHZYYBT-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 456.52, ALogP 7.51, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCN(CCC)C1CCc2cc(CS(=O)(=O)c3ccc(OC)cc3)ccc2C1
InChIKey: HUXFXXWYIRBVJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 415.6, ALogP 4.65, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1
InChIKey: JETPGMSWLKMQAI-CTNGQTDRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of human plasma butyrylcholinesterase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): CCCCOc1c(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: ITYAECDCSRCTFW-VPQGWKRMSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 402.55, ALogP 7.4, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: KAOGXHSPGLGKAE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 259.42, ALogP 4.67, HBA 2, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: GLEKDCYUGXACTA-WSMBLCCSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human Elastase for more active diasteriomer
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 522.52, ALogP 0.21, HBA 7, HBD 3, PSA 150.98, QED 0.33
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: The compound was evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 6 (P2Y6)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC
InChIKey: FVAHUQQSETWKRH-ZULIPRJHSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity against alpha-chymotrypsin
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.6, ALogP -0.59, HBA 9, HBD 3, PSA 177.28, QED 0.21
Compound (SMILES): CCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: ZTPIVFSAHJOUHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 273.44, ALogP 5.06, HBA 2, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: RGSIFPCCTSSAKZ-CAMMJAKZSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity against alpha-chymotrypsin
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 570.57, ALogP 0.8, HBA 7, HBD 3, PSA 150.98, QED 0.31
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2ccccc2Cl)Oc2ccccc21
InChIKey: LUSCJUZTUPFLPT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 441.02, ALogP 6.24, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): NCCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: XVHSCIPOAOUAJI-RLDRNQAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (delta 1) on guinea pig brain membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 586.69, ALogP 2.88, HBA 7, HBD 6, PSA 161.14, QED 0.21
Compound (SMILES): NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: UTJUZGQNYUMWPT-MZFPFZBHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (delta 1) on guinea pig brain membranes
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 572.66, ALogP 2.49, HBA 7, HBD 6, PSA 161.14, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCOCC3)C2=O)c1
InChIKey: HTSLTPZBBZPAAC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.53, ALogP 2.94, HBA 5, HBD 2, PSA 91.88, QED 0.39
Compound (SMILES): N=C(N)c1cccc(C2Oc3ccccc3N(CCCCCN3CCCCC3)C2=O)c1
InChIKey: BSUGZKLIRUEXFN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 4.09, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(N=C=S)cccc5c4CC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: STOXPPZNSYPOHZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its effect towards [3H]DSLET binding to Opioid receptor delta 2 at 0.25 nM concentration
Measurement: Kd = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.58, ALogP 4.31, HBA 6, HBD 3, PSA 81.08, QED 0.39
Compound (SMILES): CC1CCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: CYMDODRBHNOOOT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.36
Compound (SMILES): CC1CCCC(C)N1CCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: BRWFSWSBQBVMOE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 434.58, ALogP 4.48, HBA 4, HBD 2, PSA 82.65, QED 0.38
Compound (SMILES): CC1CCCC(C)N1CCCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: QDMSHMPLJZNLCK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.64, ALogP 5.26, HBA 4, HBD 2, PSA 82.65, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCC3)cc1
InChIKey: XMMOSVPLCMKONF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Y49F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 480.65, ALogP 6.63, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: NECJNLXOJRDELU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor short form expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 417.48, ALogP 4.47, HBA 3, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CCC(C)(C)c1cc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)c(OCC(F)F)c(C(C)(C)CC)c1
InChIKey: DVQNTOYQYUJEBD-OCNXMBTNSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.58, ALogP 7.99, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cccc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: PSKQZFWERLNHPW-WBDHESBHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1ccccc1/N=C(\S)NC1CCCCCCCCCCC1
InChIKey: UYNJYOJWODRFMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.56, ALogP 5.88, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(ccc(C(O)Cc3ccc(Cl)cc3)c2OC)C1
InChIKey: HWISWHUWIQAPMO-CILPGNKCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against human Dopamine receptor D3 in Chinese hamster ovary cells using [3H]spiperone.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.01, ALogP 5.6, HBA 3, HBD 1, PSA 32.7, QED 0.58
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: MHXGYXIKGYLIMZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: In vitro inhibitory activity against human cathepsin G
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.53, ALogP 3.76, HBA 6, HBD 1, PSA 97.38, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2
InChIKey: ODNICNWASXKNNQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Y49F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 417.51, ALogP 5.05, HBA 5, HBD 1, PSA 67.6, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [3H]-1beta-androstenedione as substrate after 16 hrs by [3H]-water method
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: OQIVOCNUKJDXKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for in vitro inhibitory activity against trypsin
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.61, ALogP 4.87, HBA 4, HBD 2, PSA 82.65, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCC)CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21
InChIKey: DYDAGYSZFYAYOM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.76, ALogP 7.07, HBA 4, HBD 2, PSA 82.65, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccnc3-n3c(C)ccc3C)c2Cl)cc1
InChIKey: CRVYTVKMJIWJCS-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 620.54, ALogP 5.53, HBA 6, HBD 2, PSA 105.56, QED 0.23
Compound (SMILES): CN(C)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: YOQIIGSYKJUYBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 259.42, ALogP 4.62, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CNCCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: UWZJSCZAWUPCMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.51, ALogP 4.65, HBA 3, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CNCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: HVWLUYHPBASNPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 302.49, ALogP 4.26, HBA 3, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
InChIKey: WPVHQRRTUJTHOM-HSQINHPTSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 462.48, ALogP 7.39, HBA 2, HBD 1, PSA 46.53, QED 0.24
Compound (SMILES): CC1CCCC(C)N1CCCCCN1C(=O)C(c2cccc(CN)c2)Oc2ccccc21
InChIKey: ULSZLAGIIKREDZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was tested for in vitro inhibitory activity against plasmin
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.61, ALogP 5.05, HBA 4, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): CC(C)N(CCCCCN1C(=O)C(c2cccc(C(=N)N)c2)Oc2ccccc21)C(C)C
InChIKey: IMYQMGQWJNWTLF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against trypsin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.6, ALogP 4.73, HBA 4, HBD 2, PSA 82.65, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COCc3cccc(C)n3)c2Cl)cc1
InChIKey: ZMLXJDYPBYYZKW-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.46, ALogP 4.57, HBA 5, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): C=CCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: PXKQSVFWOVRXDG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.43, ALogP 4.84, HBA 2, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1
InChIKey: MRRGKBBDXLJMCV-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity of compound (10 uM) towards Y49F receptor variant (mutant CCR2 receptor) using radioligand [125I]MCP-1 in HEK 293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 433.47, ALogP 3.44, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: OPMKMCOJTGUVGA-IRECNROUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (delta 1) on guinea pig brain membranes
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 573.6, ALogP 2.23, HBA 7, HBD 6, PSA 172.42, QED 0.25
Compound (SMILES): NCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: DVRSRASKPMXITA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 288.46, ALogP 4, HBA 3, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): CN(C)Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: CBXFNMRCSJBKBI-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 780.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.52, ALogP 3.73, HBA 5, HBD 1, PSA 48.05, QED 0.86
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(F)(F)C(F)(F)F
InChIKey: QZNALCLAYUARIR-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3)C(=O)O
InChIKey: SIUVQQDAATZZEL-YFMZUUBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (delta 1) on guinea pig brain membranes
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 614.7, ALogP 2.02, HBA 7, HBD 8, PSA 197.02, QED 0.1
Compound (SMILES): CCCN(CCC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: QUUZTLVOWZZZSZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 315.53, ALogP 6.18, HBA 2, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CCCN(CC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: IMEPHTDHCZKKGT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 301.5, ALogP 5.79, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): COC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: NOFICVMLKCZZHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 289.29, ALogP 2.2, HBA 6, HBD 4, PSA 99.02, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: JGAGHIIOCADQOV-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(-c2ccccc2)c1OCC(F)F
InChIKey: BAIGWCRSVOZJCQ-SPIHLYAOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 426.5, ALogP 7.11, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
InChIKey: CSUXYXHTJTUDSO-UIHGGPOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (delta 1) on guinea pig brain membranes
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 458.51, ALogP 3.27, HBA 5, HBD 4, PSA 106.02, QED 0.48
Compound (SMILES): O=C1NCCN1C1(c2cc3ccccc3s2)CCCCC1
InChIKey: TXGVKKIDVAHEDJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 2124 nM (pChEMBL 5.670000076293945)
Descriptors: MW 300.43, ALogP 4.09, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: UXAOHICPAFHSTJ-HYFQCHPWSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.48, ALogP 7.63, HBA 2, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
InChIKey: NKJRRVBTMYRXRB-GGAORHGYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.5, ALogP 4.79, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1
InChIKey: HQGLOZAWIWWMET-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: In vitro inhibitory activity against human cathepsin G
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 3.34, HBA 7, HBD 1, PSA 106.61, QED 0.59
Compound (SMILES): CNCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: BYHRVWUKCOPJNF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.46, ALogP 3.87, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)C(F)(F)F
InChIKey: KRPOBUBNNHJTKL-OVFSYLBISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human Elastase for less active diasteriomer
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 641.71, ALogP 2.34, HBA 7, HBD 3, PSA 144.99, QED 0.34
Compound (SMILES): CCCCN(CCCC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: FYLDYQIIWMXKFP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 343.58, ALogP 6.96, HBA 2, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: CBZASUFZCYJPCI-ZHOIUTETSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 446.46, ALogP 7.24, HBA 2, HBD 1, PSA 46.53, QED 0.25
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
InChIKey: IXJIVOFEKLAPRC-GNFXPBCZSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 432.43, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCN(CC)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: WKRWVJXELQORRD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 287.47, ALogP 5.4, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCCN(C)C1(c2cc3ccccc3s2)CCCCC1
InChIKey: CDEWSOYXGXDKRP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 301.5, ALogP 5.79, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
InChIKey: JMSNTCCDXKQCFG-QIBCAMHUSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 444.49, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): NCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: BEWCXECPBGFBQL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 274.43, ALogP 3.61, HBA 3, HBD 2, PSA 38.05, QED 0.89
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1nccc2ccccc12
InChIKey: QXMOZKBLCRFIAZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccc2ccccc2n1
InChIKey: OWSUSRRECBEBIZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.52, ALogP 1.98, HBA 5, HBD 3, PSA 117.26, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant human P2X purinoceptor 3 (P2X3 )
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1031
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PAEBIVWUMLRPSK-IDTAVKCVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: The compound was evaluated for antagonist activity against platelet P2Y purinoceptor 12 (P2Y12)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 776.37, ALogP 2.85, HBA 15, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)N1CCOCC1
InChIKey: FLFBCKMXGDATMM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 384.48, ALogP 0.04, HBA 5, HBD 3, PSA 116.84, QED 0.49
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1cnccn1
InChIKey: HDJUEANOIWSJBJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.45, ALogP 0.22, HBA 6, HBD 3, PSA 130.15, QED 0.5
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: PLVWMBFPIAQRHK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.58, ALogP 2.89, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-]
InChIKey: TXMXHIVKIUHZFM-YKWNPASPSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R transfected in CHO-K1 cells preincubated for 30 mins followed by alpha,beta-meATP addition by fluorescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 718.27, ALogP -0.89, HBA 20, HBD 5, PSA 386.55, QED 0.11
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-QZQOTICOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: PMPMASVQVLNSMI-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 511.62, ALogP 3.03, HBA 6, HBD 4, PSA 133.83, QED 0.29
Compound (SMILES): CCCCNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: VQNGZSCTEVDVAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 287.47, ALogP 5.45, HBA 2, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CNC1(c2cc3ccccc3s2)CCCCC1
InChIKey: PADRKBFCCOWJKU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for inhibition of radioligand [3H]dopamine (DA) uptake in rat synaptosomes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 245.39, ALogP 4.28, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCNCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: LERGQFAABXNVDV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 505.49, ALogP 5.15, HBA 6, HBD 2, PSA 71.84, QED 0.31
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Inhibition concentration required against human Y203A (EL2) mutant strain P2Y1 receptor expressed in COS-7 cells is determined using [3H]MRS2279 as radioligand
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): NCCc1cc(O)c(O)cc1O
InChIKey: DIVDFFZHCJEHGG-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of GAPDH
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): CCCOc1c(C2=C(/C=C/C(C)=C/C(=O)O)CCC2)cc(C(C)C)cc1C(C)C
InChIKey: AEXZEXFZLVOUCR-OTIKAVQOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 396.57, ALogP 7.25, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCc1cc(-c2ccsc2/C=C/C(C)=C/C(=O)O)c(OCC(F)F)c(C(C)(C)C)c1
InChIKey: SXJBYONOKQVXIJ-XHBXSBNISA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 434.55, ALogP 6.96, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)c1ccco1
InChIKey: LPIGFPBIPKWMAQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 1.02, HBA 5, HBD 3, PSA 117.51, QED 0.54
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: GPBVKHGLFLZPRW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 518.66, ALogP 2.02, HBA 7, HBD 3, PSA 126.07, QED 0.24
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NC
InChIKey: VPUYRFKIVDMDKL-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 391.47, ALogP 1.54, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1cccc(C(F)(F)F)c1
InChIKey: VQYAUQQZKIBVFS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 627.66, ALogP 4.49, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IAIIFNKYOCEUDZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 649.61, ALogP 4.17, HBA 6, HBD 4, PSA 133.83, QED 0.09
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccc(N(C)C)cc1
InChIKey: BOYYJGURIUGTOY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of bovine cathepsin B
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 602.73, ALogP 3.54, HBA 7, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
InChIKey: ZTHSETGUYKRPPC-UHFFFAOYSA-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 559.66, ALogP 3.47, HBA 6, HBD 4, PSA 133.83, QED 0.22
Compound (SMILES): CC(/C=C/c1sccc1-c1cc(C(C)C)cc(C(C)C)c1OCCCF)=C\C(=O)O
InChIKey: APFANXIWFMCXJQ-OZOLYBCPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5BJR8
Assay: Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.59, ALogP 7.44, HBA 3, HBD 1, PSA 46.53, QED 0.24