lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: SLJTWDNVZKIDAU-SVAFSPIFSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium BoNT/A protease light chain
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 454.7, ALogP 7.3, HBA 2, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc21
InChIKey: BBXUFVFKSJHXJC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.57, ALogP 3.82, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCCCCCN(CCCCCSc1nc2c([nH]1)CCCC2)C(=O)Nc1ccc(F)cc1F
InChIKey: FCQVSFLHLRWSNI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 478.65, ALogP 6.94, HBA 3, HBD 2, PSA 61.02, QED 0.24
Compound (SMILES): CCOc1ccc(-c2cc(C)nc(OC(C(=O)O)C(C)(c3ccccc3)c3ccccc3)n2)cc1
InChIKey: KWXXXHXCVVFIMQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity against human Endothelin B receptor expressed in CHO cells
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.55, ALogP 5.69, HBA 5, HBD 1, PSA 81.54, QED 0.34
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2n1C)C(=O)Nc1ccc(F)cc1F
InChIKey: HOJHTYLQTHLTGW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 488.65, ALogP 7.23, HBA 4, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2s1)C(=O)Nc1ccc(F)cc1F
InChIKey: HDJAQQYGAQVFAQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 491.67, ALogP 7.95, HBA 4, HBD 1, PSA 45.23, QED 0.19
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2cc(Cl)ccc2C(=O)Nc2cccnc21
InChIKey: PGBFOEXPMAAGPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: BFECXTOKFYXZDH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.57, ALogP 3.9, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): NCCCCN
InChIKey: KIDHWZJUCRJVML-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 88.15, ALogP -0.32, HBA 2, HBD 2, PSA 52.04, QED 0.46
Compound (SMILES): CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Negative logarithm of the drug concentration against H2 histamine receptor
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.44, ALogP 2.12, HBA 5, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: GZVSROXIFXKJFP-NSAVLJCCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3463.8
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCCNC3)s2)o1
InChIKey: USAKOZCUIYTREA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CNCCc1ccccc1
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in AV12-664 cells coexpressed with rat GalphaS protein assessed as cAMP accumulation
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 135.21, ALogP 1.45, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-ZGSWIPFCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XNZIMRUZBOZIBC-JVRMVBBZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.74, ALogP 7.18, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: TXXJZUWLHUOEHJ-XCFVLRLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 of guinea pig brain membranes using radioligand 0.2 nM [3H]Naltrindole
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 1.19, HBA 4, HBD 1, PSA 53.01, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: HDZZVBSQIZPFRO-LLSMSMPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 of guinea pig brain membranes using radioligand 0.2 nM [3H]Naltrindole
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 0.85, HBA 4, HBD 2, PSA 61.8, QED 0.75
Compound (SMILES): CN(C)Cc1ccccc1
InChIKey: XXBDWLFCJWSEKW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 135.21, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc21
InChIKey: AWNQBPUEPGODQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.57, ALogP 3.82, HBA 5, HBD 1, PSA 68.78, QED 0.75
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2nncc1-2)C(=O)NC(C)C
InChIKey: DNPJFNNXWPDPOQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 420.63, ALogP 4.96, HBA 5, HBD 2, PSA 86.8, QED 0.26
Compound (SMILES): CCCCCCCN(CCCCCSc1[nH]cnc2nncc1-2)C(=O)Nc1ccc(F)cc1F
InChIKey: XYWZYKFEWQUCRK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 490.62, ALogP 6.35, HBA 5, HBD 2, PSA 86.8, QED 0.16
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: BUKWTWOUAOQUOW-QCZWDIFZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 656.89, ALogP 3.5, HBA 8, HBD 4, PSA 141.09, QED 0.22
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
InChIKey: FZXSXMYFIZKXPT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity determined in radioreceptor binding assay by using [3H]SCH-23390 radioligand against dopamine receptor D1
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 335.88, ALogP 5.39, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(Cl)cc3N)nc12
InChIKey: WCYQERUNPFJALR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 289.73, ALogP 2.28, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
InChIKey: QPNVVIACYJVUOX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity determined in radioreceptor binding assay by using [3H]SCH-23390 radioligand against dopamine receptor D1
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 337.89, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(C3CCN4CCCC4C3)cc21
InChIKey: CYKJYRMLQDBGCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.57, ALogP 5.37, HBA 4, HBD 0, PSA 42.31, QED 0.44
Compound (SMILES): CCN(CC)CC1CCCCN1CC(=O)N1c2ccc(Cl)cc2C(=O)Nc2cccnc21
InChIKey: NQUYEGAGAHPKQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.78, QED 0.71
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in A2780/ADR cells by calcein AM assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 810.99, ALogP 3.99, HBA 12, HBD 3, PSA 154.1, QED 0.18
Compound (SMILES): C=CC(C)(C)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NAHDBDPHVAZITF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.51, ALogP 6.62, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21
InChIKey: XNELKPKYCQGGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 431.56, ALogP 4.32, HBA 5, HBD 0, PSA 45.55, QED 0.48
Compound (SMILES): O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1
InChIKey: UNCVJWSCVIIHAK-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.82, ALogP 6.51, HBA 7, HBD 1, PSA 67.77, QED 0.34
Compound (SMILES): CCCCCCCN(CCCCCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1F
InChIKey: HVSPDDMQOSPCCO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 603.78, ALogP 9.25, HBA 5, HBD 1, PSA 71.01, QED 0.1
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](Cc2ccccc2)[C@@H]1C(=O)N1CCOCC1
InChIKey: DDPPBKSFIPPHAN-XPTKUGARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 668.9, ALogP 3.36, HBA 8, HBD 4, PSA 141.09, QED 0.23
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4ccccc4n3)CC2)C(=O)C1
InChIKey: BMDBAQIDESDSEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from SERT in rat cerebral cortex synaptosome membrane
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.55, ALogP 3.31, HBA 5, HBD 0, PSA 56.75, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: TWQHGBJNKVFWIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]5-HT from SERT in rat cerebral cortex synaptosome membrane
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 434.58, ALogP 3.85, HBA 5, HBD 0, PSA 56.75, QED 0.51
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.73, ALogP 8.02, HBA 1, HBD 1, PSA 20.23, QED 0.42
Compound (SMILES): CCCN(CCC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: LKNIGFDMQKJKEG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.6, ALogP 4.29, HBA 5, HBD 1, PSA 68.78, QED 0.65
Compound (SMILES): CN(CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCCC1
InChIKey: HFERJRPYKOQMRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity for glandular muscarinic acetylcholine receptor M3 in rat assayed using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.64, ALogP 4.82, HBA 5, HBD 1, PSA 68.78, QED 0.63
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N(C)C)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: XEMMLUAJAPMIEH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.66, ALogP 6.37, HBA 4, HBD 3, PSA 77.59, QED 0.22
Compound (SMILES): CCCCCCN(CCCCCSc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: HSGUKJUHGOFKLQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 519.62, ALogP 7.13, HBA 5, HBD 2, PSA 104.16, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-XMTZKCFKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccccc2[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: VDGRRIUIUOMUNP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.62, ALogP 7.22, HBA 3, HBD 2, PSA 61.02, QED 0.2
Compound (SMILES): C=C(CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3)C(=O)OC
InChIKey: QLWXIIXUBSZUOE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.49, ALogP 5.52, HBA 5, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2Oc2ccccc2)cc1
InChIKey: JWJWXXRHVBPMKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required against Cyclooxygenase-1 (COX-1) determined in human whole blood (HWB) assay
Measurement: IC50 < 1240 nM (pChEMBL 5.9070000648498535)
Descriptors: MW 393.39, ALogP 4.96, HBA 4, HBD 0, PSA 56.26, QED 0.63
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: YPMAUCBIHPUZLO-CPFCZLQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 532.72, ALogP 3.08, HBA 6, HBD 3, PSA 108.33, QED 0.36
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: WEJSODMUGFBSEP-HSZRJFAPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 449.6, ALogP 2.93, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): C=C(C)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FHLKKLFFTNPJKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2
InChIKey: NDDLLTAIKYHPOD-ISLYRVAYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.32, ALogP 6.1, HBA 4, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): C=C(CO)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBUPNJQWXVQRCK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.48, ALogP 5.34, HBA 4, HBD 2, PSA 50.72, QED 0.71
Compound (SMILES): C/C=C/CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BSJYFMFPTGYKFE-VOTSOKGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCc2ccc(Cl)cc2)cc1
InChIKey: PSDLYZMVUZFJOQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human whole blood (HWB) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.86, ALogP 5.4, HBA 4, HBD 0, PSA 56.26, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCSc1nc2cc(C)ccc2[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: MGTFXNUCMYHIJG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 488.65, ALogP 7.53, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): CCCCCCN(CCCCCSc1nc2ccc[nH]c-2n1)C(=O)NC(C)C
InChIKey: MOOWVSMZYMZMOH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.61, ALogP 5.17, HBA 4, HBD 2, PSA 73.91, QED 0.36
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(CC(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: OFPQUYNEJTTZNE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 628.88, ALogP 6.92, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): CCN(CC)C(=O)Cc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1
InChIKey: LXGZLTJGKXGDER-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 602.85, ALogP 6.39, HBA 4, HBD 3, PSA 94.3, QED 0.14
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCCCC2CN2CCCCC2)c2ccccc21
InChIKey: CYFPJXMZQJRQQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity of compound for glandular Muscarinic acetylcholine receptor M3 in rat using 0.3 nM [3H]N-methylscopolamine as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.56, ALogP 3.65, HBA 5, HBD 1, PSA 68.78, QED 0.8
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)cc1
InChIKey: UAKWLVYMKBWHMX-RVDMUPIBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 3.25, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C=CC(C)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ROQNRNMUXQFMDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of transcriptional repression in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.49, ALogP 6.23, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(I)cc1
InChIKey: MHBGDNWDRYOZPX-QWAKEFERSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.31, ALogP 3.16, HBA 4, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CCF)cc1
InChIKey: AXYNUUVRRMNNRY-YANBTOMASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 383.46, ALogP 3.07, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(CC(=O)N(C)C)cc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: XLRMYACURZHCTL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 574.79, ALogP 5.61, HBA 4, HBD 3, PSA 94.3, QED 0.18
Compound (SMILES): CC[C@H]1[C@@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@@H]1C(=O)N1CCOCC1
InChIKey: MUNQGAHPVJUYDH-UMURLBKASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 606.83, ALogP 2.52, HBA 8, HBD 4, PSA 141.09, QED 0.26
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H]1[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1
InChIKey: VODBBWOBQAWRSZ-HXZLNTDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against human plasma renin at pH 7.4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.87, ALogP 3.28, HBA 8, HBD 4, PSA 141.09, QED 0.25
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)n1C)C(=O)Nc1ccc(F)cc1F
InChIKey: JBOMVLKBIPTCLP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) in J774 Macrophage cell culture by using J774 assay.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.81, ALogP 9.8, HBA 4, HBD 1, PSA 50.16, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc32)cc(C(C)(C)C)c1O
InChIKey: PEWCKIZLBXHCMC-XNTDXEJSSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.87, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccs2)s1
InChIKey: FXSZWRDLPDUWGV-RAXLEYEMSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.42, ALogP 4.97, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: HMJDTHFFUZCTEX-KXJTVXFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CCCF)cc1
InChIKey: HDCVIADZSOEXDV-GITCGBDTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 397.49, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: PGIXYPNBNAOYHW-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was evaluated for its inhibitory activity against human cathepsin G
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 266.3, ALogP 3.24, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: PDGYBCXJKZHOPO-SANMLTNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.78, ALogP 7.05, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
InChIKey: WGBGLPNMHGTLQS-SOAUALDESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGF-receptor 2 (kdr) kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 568.73, ALogP 4.39, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCCCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MHEYENUCWKQKPB-MHZLTWQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.63, ALogP 6.77, HBA 3, HBD 1, PSA 45.23, QED 0.33
Compound (SMILES): C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: LAWODBWCXWPBOU-VOMIJIAVSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 320.52, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-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 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUHUKZRXWQPIFE-LJAQVGFWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 98.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 506.69, ALogP 6.31, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): C#CCN(Cc1ccccc1)Cc1cc2ccccc2n1C
InChIKey: CWMLCAPPGQQUFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 288.39, ALogP 3.81, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2ccccc21
InChIKey: OAQQDVNMYJHDCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 250.35, ALogP 3.47, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): c1ccc(CNCc2cc3ccccc3[nH]2)cc1
InChIKey: CCDCVAKHGAIARI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 236.32, ALogP 3.46, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CCN1C(=O)N(CC)C1=O
InChIKey: BYVVCQVQZLFQOJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was evaluated for its inhibitory activity against human neutrophil elastase
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 142.16, ALogP 0.88, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KQCIBGUILOITBS-YTTGMZPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 546.76, ALogP 7.23, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIMJVPXBEXJSPH-YTTGMZPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.76, ALogP 7.23, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CC(C)N(C=O)C1CCCCC1
InChIKey: ZDNXEEKXUQSHTM-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 169.27, ALogP 2.19, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIKey: YCCPYTPBHUIHGW-HZPDHXFCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 404.46, ALogP 4.33, HBA 7, HBD 0, PSA 64.61, QED 0.65
Compound (SMILES): C#CCNCc1cc2cc(O)ccc2n1C
InChIKey: RPMHQMCNBGJITH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 214.27, ALogP 1.61, HBA 3, HBD 2, PSA 37.19, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SDCLQZSZNIDDCP-YTTGMZPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.72, ALogP 6.55, HBA 4, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CCCNC=O
InChIKey: SUUDTPGCUKBECW-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH7 (SINGLE PROTEIN), Homo sapiens
UniProt: P40394
Assay: Inhibition of human alcohol dehydrogenase sigma activity
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 87.12, ALogP 0.14, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCCO
InChIKey: WCDWBPCFGJXFJZ-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 214.18, ALogP -1.1, HBA 6, HBD 2, PSA 110.29, QED 0.48
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: UZIUERPVGXNKKW-SANMLTNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 464.61, ALogP 5.19, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human NEP expressed in insect cells preincubated for 1 hr using Cys(PT14)-Arg-Arg-Leu-Trp-OH as substrate and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): O=CNCC1CCCCC1
InChIKey: IOPSSIBZIWXMMU-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 141.21, ALogP 1.31, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: VMJXZFSOFQSBSI-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 470.66, ALogP 5.52, HBA 4, HBD 2, PSA 71.25, QED 0.5
Compound (SMILES): CC(C)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NC2CCCCC2)CC1
InChIKey: KULZXADAJUBWTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 470.66, ALogP 5.49, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): CC#CCN(C)Cc1cc2cc(O)ccc2n1C
InChIKey: VJSXYTMXFSBYDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 242.32, ALogP 2.34, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CC(C)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIKey: AXFMOMFMMVHXGZ-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 498.72, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): CCCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: NTZUGGMOGMTBFK-MZUZGICHSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 228.24, ALogP 0.82, HBA 4, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): CC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIKey: VVQLVPFUZGSGAS-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 526.73, ALogP 5.9, HBA 4, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCOCC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: KGORHDRKRVOPJF-NRFANRHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 457.62, ALogP 5.43, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(O)ccc2n1C
InChIKey: HFMZYVHURLNZFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 228.29, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): C#CCN(C)Cc1cc2cc(OC)ccc2n1C
InChIKey: VIQUFMLYRNORQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 242.32, ALogP 2.25, HBA 3, HBD 0, PSA 17.4, QED 0.77
Compound (SMILES): C#CCNCc1cc2cc(OC)ccc2n1C
InChIKey: PHOSPXFMBUITGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against Monoamine oxidase B
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 228.29, ALogP 1.91, HBA 3, HBD 1, PSA 26.19, QED 0.64
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein substrate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SRCSBMBYPRHSJZ-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 423.56, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: NJYXPRQYHXQQOR-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human mu-opioid receptors in CHO (Chinese hamster ovary) cell lines
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 540.75, ALogP 5.9, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: SIMWTRCFFSTNMG-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.4, ALogP -0.07, HBA 6, HBD 2, PSA 102.42, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-OWIQAHIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: GGFQQRXTLIJXNY-WAYWQWQTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Concentration required for 50% inhibition of tubulin polymerization
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: RTYHOZSKZMLUKB-IBJXHFRJSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 200.19, ALogP 0.04, HBA 4, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: LVRCGKQYGUKJKS-JAFIHTMFSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory activity against partially purified (chicken skeletal muscle) Protein phosphatase 2A
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 214.22, ALogP 0.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1
InChIKey: WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in Ltk- cells by calcium flux assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 304.39, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): O=C(O)CCCCCc1cccc2cncn12
InChIKey: LIFOFTJHFFTNRV-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: In vitro inhibitory activity against prostacyclin synthetase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 232.28, ALogP 2.52, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1ccc(F)cc1)C[C@@H](C(=O)O)N(C(=O)C(N)Cc1c(C)cc(O)cc1C)C2
InChIKey: ORDGQWQMSKILHR-BBMPLOMVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 3.73, HBA 5, HBD 3, PSA 113.09, QED 0.48
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55