lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: HJLHIMASSVYSEF-XJKSGUPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 245.37, ALogP 3.18, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1ccc2nc(N)sc2c1
InChIKey: DZWTXWPRWRLHIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 164.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: UHUCUIUNKNVIKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 431.54, ALogP 3.1, HBA 7, HBD 2, PSA 114.14, QED 0.52
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: VNYWLJDMMFVHSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR assessed as NADP formation
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 459.59, ALogP 3.88, HBA 7, HBD 2, PSA 114.14, QED 0.44
Compound (SMILES): O=P(O)(O)C(F)(F)C[C@H]1COC[C@H]1Cn1cnc2c(O)ncnc21
InChIKey: FXZULIFCFHYXFH-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in Cellulomonas sp
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 364.25, ALogP 0.96, HBA 7, HBD 3, PSA 130.59, QED 0.67
Compound (SMILES): O=P(O)(O)C(F)(F)C[C@H]1COC[C@@H]1Cn1cnc2c(O)ncnc21
InChIKey: FXZULIFCFHYXFH-YUMQZZPRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in Cellulomonas sp
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 364.25, ALogP 0.96, HBA 7, HBD 3, PSA 130.59, QED 0.67
Compound (SMILES): O=P(O)(O)C(F)(F)[C@@H]1C[C@H]1CCn1cnc2c(O)ncnc21
InChIKey: QVQSDTSXZCLYNT-RNFRBKRXSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in Cellulomonas sp
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.22, ALogP 1.33, HBA 6, HBD 3, PSA 121.36, QED 0.71
Compound (SMILES): C[C@H]1CN(C)CC[C@@]1(C)c1cccc(O)c1
InChIKey: XYCWBUDSPOTODB-SMDDNHRTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 219.33, ALogP 2.62, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): Cn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: YXLQKZHKWIKJKC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 254.21, ALogP -1.47, HBA 9, HBD 3, PSA 153.18, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
InChIKey: JRESBJUYAQJNMA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-transferase expressed in Escherichia coli BL21
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 244.29, ALogP 0.32, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: CUYUZKURRNVXNJ-DHZHZOJOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.84, ALogP 4.84, HBA 6, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): Nc1nc(O)c2ncn(CC[C@@H]3C[C@H]3C(F)(F)P(=O)(O)O)c2n1
InChIKey: YJOJXOBQNSPCAC-PHDIDXHHSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in Cellulomonas sp
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.23, ALogP 0.91, HBA 7, HBD 4, PSA 147.38, QED 0.58
Compound (SMILES): Nc1nc2ccc(SC(F)(F)F)cc2s1
InChIKey: PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.27, ALogP 3.49, HBA 4, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: YHZXQULQLNKEPU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 538.7, ALogP 4.19, HBA 7, HBD 2, PSA 114.62, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc2nc(N)sc2c1
InChIKey: ZYHNHJAMVNINSY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major pteridine reductase 1 using di-hydrobiopterine as substrate in presence of NADPH
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 228.3, ALogP 1.28, HBA 5, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): CCC(C)c1ccc2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: YDAFNZGJRSJYNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.41, ALogP 3.55, HBA 8, HBD 1, PSA 108.85, QED 0.53
Compound (SMILES): CCC(C)c1cccc2c1OP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: UIVKNRTZXOCUIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.41, ALogP 3.55, HBA 8, HBD 1, PSA 108.85, QED 0.53
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: OFXDQYWUBQYOOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 522.51, ALogP 4.77, HBA 8, HBD 1, PSA 108.85, QED 0.46
Compound (SMILES): CC(=O)c1ccc(C2=CN3CCC2CC3)s1
InChIKey: UEPTUEJDVFQHBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 233.34, ALogP 3.02, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCC(C)CC3)cc2cc1OC
InChIKey: HTQPFCPNXGXUIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 568.72, ALogP 4.2, HBA 8, HBD 2, PSA 123.85, QED 0.33
Compound (SMILES): COc1ccc2nc(N)sc2c1
InChIKey: KZHGPDSVHSDCMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: JSFVVKYKNXUHIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.52, ALogP 4.63, HBA 8, HBD 1, PSA 108.85, QED 0.48
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1
InChIKey: RVOLLAQWKVFTGE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): COc1ccccc1C(O)C1=CN2CCC1CC2
InChIKey: ZTQPUWZQTBIPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 245.32, ALogP 2.34, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): C[C@H]1CN(CCC(=O)c2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YIHISZKECJOEAT-MGPUTAFESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.49, ALogP 4.33, HBA 4, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): C[C@H]1CN(CC(O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UJTGLABUUULACG-RBEDQOGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 100 nM from rat brain homogenates
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 325.45, ALogP 3.73, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): OC1(C2=CN3CCC2CC3)c2ccccc2C=Cc2ccccc21
InChIKey: OZAISDVKJFKNET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki >> 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 315.42, ALogP 4.02, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)C1=CN2CCC1CC2
InChIKey: FOFLCCPWXLOSCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: In vitro binding affinity towards muscarinic receptor in heart (M2) was determined
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 243.31, ALogP 2.49, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)c1ccccc1
InChIKey: LWVJZNVHMMYUMN-YGJWIAMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 100 nM from rat brain homogenates
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 351.53, ALogP 5.58, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was evaluated in vitro for the thrombin inhibition.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: NWQOISHEOCXBGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 3.64 nM (pChEMBL 8.4399995803833)
Descriptors: MW 484.94, ALogP 4.82, HBA 8, HBD 2, PSA 123.65, QED 0.36
Compound (SMILES): NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: DUHSDOJNFHLISS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 370.8, ALogP 2.87, HBA 7, HBD 2, PSA 111.34, QED 0.56
Compound (SMILES): CC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIKey: BDVFVCGFMNCYPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1cccc(I)c1
InChIKey: USMWYBNSYYRRNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.7, ALogP 5.05, HBA 6, HBD 1, PSA 85.32, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(CF)C2
InChIKey: UVZIROVIMYDLKZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 210.21, ALogP 1.58, HBA 3, HBD 1, PSA 55.17, QED 0.6
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccsc3)nc12
InChIKey: MNXOQWXYDOXFPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 302.75, ALogP 3.37, HBA 6, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)OCc5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: CNLZZPOCZLNCTG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 554.49, ALogP 3.71, HBA 10, HBD 1, PSA 135.15, QED 0.24
Compound (SMILES): NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: RVMIIIKPFMQIGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 356.77, ALogP 2.48, HBA 7, HBD 2, PSA 111.34, QED 0.58
Compound (SMILES): Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: PESHFZNRQCTMDJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 265.34, ALogP 3.49, HBA 4, HBD 1, PSA 38.67, QED 0.72
Compound (SMILES): C[C@@H](C[Si](O)(O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BAUPNCSSOJSBCN-YYWHXJBOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.6
Compound (SMILES): Cc1cc(N2CCNCC2)c2cc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)ccc2n1
InChIKey: MNYODQSAKDAGDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.05, ALogP 4.93, HBA 6, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(C)CC3)cc2c1
InChIKey: RWCSWKZHOBWMGP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 539.68, ALogP 2.7, HBA 8, HBD 2, PSA 117.86, QED 0.37
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)O)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: VEDIEJLAXGGJHK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.37, ALogP 2.05, HBA 9, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(CCC(=O)O)c4O3)O2)c(=O)[nH]c1=O
InChIKey: DTKOIKTXZRVBFB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 464.37, ALogP 2.05, HBA 9, HBD 2, PSA 146.15, QED 0.46
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(CCC(=O)OCc5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIKey: GBYQHFBLLASMDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.49, ALogP 3.71, HBA 10, HBD 1, PSA 135.15, QED 0.24
Compound (SMILES): O=C(CCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: KJRQLODJJCERFP-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.4, ALogP 2.32, HBA 4, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4o3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: IVTCEZMAQSROIP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 522.63, ALogP 3.72, HBA 7, HBD 2, PSA 127.76, QED 0.38
Compound (SMILES): C[C@H](C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: UXCSHAYCUHVVKW-ZDUSSCGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.86, ALogP 4.93, HBA 6, HBD 1, PSA 85.32, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: WGFSFQGWINXFDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 470.92, ALogP 4.43, HBA 8, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCN)N1
InChIKey: CWRGETLEMMGBDH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 636.8, ALogP 4.62, HBA 7, HBD 4, PSA 156.62, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: XPHVJIKSPLGZRT-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COCC(=O)N1CC(C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)Cc2ccccc21
InChIKey: PLYLMXDSDZFWLJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Concentration required in vitro to inhibit Matrix metalloprotease-9
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.49, ALogP 0.75, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): CN(C)CCNc1ccc2nnn3c4ccc(O)cc4c(=O)c1c23
InChIKey: OMSFZBMJHQNEQZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.36, ALogP 1.51, HBA 7, HBD 2, PSA 82.76, QED 0.55
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: QIDNMRQLLPNOCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.93, ALogP 5.96, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VWMYDUILCRHRQR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 438.27, ALogP 5.03, HBA 6, HBD 1, PSA 85.32, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(C(=O)NCCCCCCCC(=O)O)cc2c1
InChIKey: OXNCVPXHKUULSH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 344.42, ALogP 2.61, HBA 3, HBD 5, PSA 132.06, QED 0.26
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3cccs3)nc12
InChIKey: STQFYEMJERDQPY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 302.75, ALogP 3.37, HBA 6, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3cccs3)nc12
InChIKey: HBSPGCUYFBGEIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 268.3, ALogP 2.71, HBA 6, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccoc3)nc12
InChIKey: CUIKPBVRWVBNLW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: JGNFBWKQUDHXOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 7.58 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.46
Compound (SMILES): CC(=O)C(C(=O)OCc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: IHCTVFIGDKTSIG-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by HPLC assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.8, ALogP 3.51, HBA 5, HBD 0, PSA 77.51, QED 0.58
Compound (SMILES): CCOC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: ARILGAKPNRJOIM-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory activity against HCMV protease by HPLC assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.73, ALogP 2.33, HBA 5, HBD 0, PSA 77.51, QED 0.63
Compound (SMILES): Oc1cccc2ccc(/C=C/c3ccc4cccc(O)c4n3)nc12
InChIKey: VLHRWFKWETULPS-VAWYXSNFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.34, ALogP 4.36, HBA 4, HBD 2, PSA 66.24, QED 0.58
Compound (SMILES): N=C(N)c1ccc2c(c1)cc(C(=O)NCCCCCCC(=O)O)n2Cc1ccccc1
InChIKey: DYXYWFIGKLEXTG-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition ADP-induced (fibrinogen-mediated) platelet aggregation in human platelet-rich plasma (PRP)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 420.51, ALogP 3.74, HBA 4, HBD 4, PSA 121.2, QED 0.21
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1
InChIKey: OVMVWTGSJYRVPV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1B adrenergic receptor
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 692.82, ALogP 5.6, HBA 8, HBD 3, PSA 188.59, QED 0.04
Compound (SMILES): CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: XWUSTWDFKOHGNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 663.86, ALogP 6.72, HBA 6, HBD 3, PSA 116.61, QED 0.1
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(CCC(=O)OC(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: QHESSMRARDPMJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.48, ALogP 3.31, HBA 10, HBD 1, PSA 135.15, QED 0.33
Compound (SMILES): COC(=O)CCc1ccc2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: ZQIVPVURGRQEDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 478.39, ALogP 2.14, HBA 10, HBD 1, PSA 135.15, QED 0.36
Compound (SMILES): COC(=O)CCc1cccc2c1OP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: XSWZYHFLZDMZMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 478.39, ALogP 2.14, HBA 10, HBD 1, PSA 135.15, QED 0.36
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N3CCC(C)CC3)cc2c1
InChIKey: PYEVADFTHRFWHY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro trypsin inhibition
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 532.67, ALogP 4.13, HBA 6, HBD 2, PSA 114.62, QED 0.37
Compound (SMILES): Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: GPNAVOJCQIEKQF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 195.2, ALogP 1.79, HBA 5, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): CCCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: MOULBCUUFREKFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 369.81, ALogP 4.32, HBA 6, HBD 1, PSA 85.32, QED 0.57
Compound (SMILES): CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: ABTWJNSIYNEABB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.79, ALogP 3.93, HBA 6, HBD 1, PSA 85.32, QED 0.6
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(CCC(=O)OC(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: GBAQJROIWBIAHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.48, ALogP 3.31, HBA 10, HBD 1, PSA 135.15, QED 0.33
Compound (SMILES): Oc1nc2ccc(Cl)cc2n2nc(-c3ccco3)nc12
InChIKey: RBJMHOHGXKHALS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal membranes
Measurement: Ki = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n2nc(-c3ccco3)nc12
InChIKey: PZZYDGACWZJJKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS 21680 from adenosine A2A receptor in bovine striatal membranes
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): CC(C)C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO
InChIKey: YADVGYPHHXJWNW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 362.45, ALogP 2.81, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: MWBVVOSAOJSWLG-BJMVGYQFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.41, ALogP 2.02, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CCC(n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OZZXOUBEEJVMRP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.35, ALogP 2.56, HBA 8, HBD 1, PSA 108.85, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc3ccc(C)nc23)cc1OC
InChIKey: CPHKRMYYWIZKOQ-FMIVXFBMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro anti-HIV integrase activity against integration (strand transfer) of target plasmid.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 4.18, HBA 5, HBD 0, PSA 57.65, QED 0.39
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: SPZIDRYLSXDAEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.76, ALogP 3.54, HBA 6, HBD 1, PSA 85.32, QED 0.62
Compound (SMILES): CC(C)CCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: NXCXMHMUINBTPC-FXAWDEMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 303.49, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): N=C(N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1
InChIKey: MOOFYEJFXBSZGE-LQGKIZFRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.21, ALogP 3.48, HBA 3, HBD 3, PSA 72.63, QED 0.46
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12)c1ccccc1
InChIKey: XIEBLXLGWFCYEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 389.8, ALogP 4.44, HBA 6, HBD 1, PSA 85.32, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: HMWLVWDNIQJWLF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.81, ALogP 4.54, HBA 7, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-WHYMJUELSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N
InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.68, ALogP 3.2, HBA 6, HBD 2, PSA 116.89, QED 0.61
Compound (SMILES): CC(C)CCCCN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1
InChIKey: NXCXMHMUINBTPC-XLIONFOSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 303.49, ALogP 4.82, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: CCHZXNSNTYSTMZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: In vitro inhibition of partially purified recombinant human Histone deacetylase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.34, ALogP 1.54, HBA 4, HBD 3, PSA 95.5, QED 0.58
Compound (SMILES): COc1cc(CO/N=C2\CN3CCC2CC3)on1.Cl
InChIKey: BZPPWOZQYKSIBQ-BNSHTTSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 251.29, ALogP 1.28, HBA 6, HBD 0, PSA 60.09, QED 0.75
Compound (SMILES): Cl.N#Cc1cc(CO/N=C2\CN3CCC2CC3)on1
InChIKey: SMUWEVUFJWUEAY-JRUHLWALSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 246.27, ALogP 1.14, HBA 6, HBD 0, PSA 74.65, QED 0.75
Compound (SMILES): Cl.Clc1cc(CO/N=C2\CN3CCC2C3)on1
InChIKey: LNULZHRBSQFPCD-NBYYMMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 241.68, ALogP 1.54, HBA 5, HBD 0, PSA 50.86, QED 0.75
Compound (SMILES): CCCCCCN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1
InChIKey: YXYDXPGFJJVNGD-APWZRJJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N/N=C(\S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: SSEUFZMKDSZKBU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 273.36, ALogP 2.84, HBA 3, HBD 3, PSA 59.64, QED 0.26
Compound (SMILES): NNc1nc2ccccc2nc1NN
InChIKey: DKEMNWRTZHXCJR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 4, PSA 101.88, QED 0.4
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: ULOGPOOAAOSAOC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 309.45, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C[C@H]1CN(CCC(O)c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YJQIKSUIZIHGOJ-QNGGVGCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa-opioid receptor by displacement of [3H]-EKC at from guinea pig cortical tissue
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.48, ALogP 4.12, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): O=C1CC(c2ccccc2)Oc2cc(O)ccc21
InChIKey: SWAJPHCXKPCPQZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(C(C)(C)C)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: YBHBUGPAORYSHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 448.41, ALogP 3.33, HBA 8, HBD 1, PSA 108.85, QED 0.56
Compound (SMILES): Cl.Clc1cc(CO/N=C2\CN3CCC2CC3)on1
InChIKey: YDFRGUCMSJNTJK-RSGUCCNWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 255.71, ALogP 1.93, HBA 5, HBD 0, PSA 50.86, QED 0.77
Compound (SMILES): N/C(=N\O)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: ASEVLDSPXHBHND-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductase) with single A16V mutation
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 303.75, ALogP 2.36, HBA 3, HBD 3, PSA 87.71, QED 0.35
Compound (SMILES): Cc1cccc2c1OP(=O)(OCCOCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: RLSFBWFALNGXDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.32, ALogP 2.13, HBA 11, HBD 2, PSA 143.84, QED 0.46
Compound (SMILES): COc1cc(CO/N=C/C2CN3CCC2C3)on1.Cl
InChIKey: KRZZYMWOYSRMLC-CMZQJCRFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 251.29, ALogP 1.14, HBA 6, HBD 0, PSA 60.09, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: IHTRXNSHXJVZTC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.45, ALogP 1.78, HBA 8, HBD 3, PSA 143.24, QED 0.65
Compound (SMILES): C[C@@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-WTNAPCKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccc(-c2nc3c(O)nc4ccc(Cl)cc4n3n2)cc1
InChIKey: CRNSVOSEEIHNQB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 326.74, ALogP 3.31, HBA 6, HBD 1, PSA 72.54, QED 0.61
Compound (SMILES): O=C(Cc1ccc(I)cc1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: SOMJNUJHVSJNAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 9.93 nM (pChEMBL 8)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: QQZIXJZPJJNMPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 6.97 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.84, ALogP 3.95, HBA 7, HBD 2, PSA 111.34, QED 0.43
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cc(-c5ccccc5)ccc4O3)O2)c(=O)[nH]c1=O
InChIKey: UPIORTQCYDXUFS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 468.4, ALogP 3.7, HBA 8, HBD 1, PSA 108.85, QED 0.45
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: FCFLOOFPFSUWMV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity was determined in radioligand binding assay at rat striatal Adenosine A2A receptor vs [3H]-CGS- 21680
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 433.86, ALogP 4.38, HBA 7, HBD 1, PSA 94.55, QED 0.44
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3nccc(N4CCN(C)CC4)c3c2)sc2ccc(Cl)cc12
InChIKey: WFMXGGGKNJIUGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1A receptor in HEK 293 cells using [3H]-8-OH- DPAT as radioligand
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.05, ALogP 4.96, HBA 6, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): Brc1cc(CO/N=C2\CN3CCC2C3)on1.Cl
InChIKey: GKWMWOXKMZWVQU-NBYYMMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 286.13, ALogP 1.65, HBA 5, HBD 0, PSA 50.86, QED 0.79
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1OC(n3cc(C)c(=O)[nH]c3=O)CC1=O)OC2
InChIKey: ONALVGWIDXJMBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.33, ALogP 1.74, HBA 9, HBD 1, PSA 125.92, QED 0.74
Compound (SMILES): C=CCNC(=S)NNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O
InChIKey: WPRCJRKQJRLRHC-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94089 nM (pChEMBL 4.026000022888184)
Descriptors: MW 376.87, ALogP 1.84, HBA 4, HBD 3, PSA 75.16, QED 0.42
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCN)N1
InChIKey: LWIMUFCQSSEBRN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 650.82, ALogP 5.01, HBA 7, HBD 4, PSA 156.62, QED 0.11
Compound (SMILES): CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1
InChIKey: UYAKCQCCXMIWMQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 691.92, ALogP 7.5, HBA 6, HBD 3, PSA 116.61, QED 0.08
Compound (SMILES): CC(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: LTSPMOKQLPZJFG-QFBILLFUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 289.46, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@@H]1CN(CC[C@@H](O)C2CCCCC2)CC[C@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-YHYVQYDKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards kappa opioid receptor by displacement of [3H]EKC in guinea pig cortical tissue
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83