jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cell membranes incubated for 15 mins by liquid scintillation spectrometry
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCN(c2nc(NCc3ccccc3)c3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3609168
- Molecule type: Small molecule
- Molecular weight: 363.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 64.52
- LogP: 2.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: OCCN1CCN(c2nc(Nc3cccc(O)c3)c3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3609167
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 84.75
- LogP: 2.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Hepatotoxicity in renal carcinoma xenografted C57BL/6 mouse assessed as inflammatory infiltration at 0.8 mg/kg, ip by histological analysis
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL4092369
- Molecule type: Small molecule
- Molecular weight: 577.72
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 150.96
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
- Properties:
- ChEMBL ID: CHEMBL272733
- Preferred name: PIERICIDIN A
- Molecule type: Small molecule
- Molecular weight: 415.57
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.81
- LogP: 5.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to calf thymus DNA
- Assay organism: Bos taurus
- Target name: DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL289277
- Preferred name: EMODIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNCCn1nc2c3c(cc(C)cc31)C(=O)c1cc(OC)cc(OC)c1-2
- Properties:
- ChEMBL ID: CHEMBL244745
- Molecule type: Small molecule
- Molecular weight: 436.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.62
- LogP: 3.5
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Norovirus 3CL protease using Edans-DFHLQ/GP-Dabcyl as substrate after 30 mins by FRET assay
- Assay organism: Norovirus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCC(=O)OC([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4068460
- Molecule type: Small molecule
- Molecular weight: 605.69
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 180.03
- LogP: -0.66
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3427141
- Molecule type: Small molecule
- Molecular weight: 477.99
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.12
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CK2 using RRRDDDSDDD peptide as substrate incubated for 20 mins in presence of [gamma-32p]-ATP and ATP by beta-counter analysis
- Assay organism: Homo sapiens
- Target name: Casein kinase 2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2oc3c(Cl)cc(Cl)cc3c(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5414845
- Molecular weight: 351.14
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 4.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2oc3c(Br)cc(Br)cc3c(=O)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL5421618
- Molecular weight: 440.04
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 4.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 9637 up to 800 ug/mL after 2 days by broth dilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1OC(=O)C=C2C13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@@H](O)CC[C@@]2(C)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL519090
- Preferred name: NAGILACTONE E
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 1.35
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@H]4O[C@H]4[C@@]2(C)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL487996
- Preferred name: NAGILACTONE C
- Molecule type: Small molecule
- Molecular weight: 362.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.5
- LogP: 0.76
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transcriptional enhancer factor TEF-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(CN2CCC([C@@H]3CC(Br)=NO3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5896683
- Molecular weight: 379.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 300; units nM; pChEMBL 6.52; comment 1211606

## Query Molecule B
- Canonical SMILES: Cc1ccc(CN2CCC([C@H]3CC(Br)=NO3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5983435
- Molecular weight: 337.26
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound in presence of bovine serum albumin (BSA) at 0.01% against rat Angiotensin II receptor, type 1
- Assay tissue: Serum
- Target name: Angiotensin II receptor (AT-1) type-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccccc2nc1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL307946
- Molecule type: Small molecule
- Molecular weight: 380.41
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.47
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3450; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCCCc1nc2cccc(C(=O)O)c2nc1Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL76785
- Molecule type: Small molecule
- Molecular weight: 466.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 126.77
- LogP: 5.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harbouring ETV6-TRKC assessed as inhibition of cell growth incubated for 72 hrs by CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.4; units nM; pChEMBL 7.81

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6cnn(C7CCOCC7)c6)n5n4)C3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5414386
- Molecular weight: 637.71
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.06
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C#N)C1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL4280294
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.6
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: N#CN[C@@H]1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
- Properties:
- ChEMBL ID: CHEMBL4276860
- Molecule type: Small molecule
- Molecular weight: 275.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.39
- LogP: 2.68
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: ATP-dependent RNA helicase DDX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 125; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as cell growth inhibition incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCOc1cc(Nc2nc3ccnc(-c4cc(OC)c(OC)c(OC)c4)n3n2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL5434164
- Molecular weight: 467.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 110.49
- LogP: 3.55
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nccc3nc(Nc4cccc5c4ccn5P(=O)([O-])[O-])nn23)cc(OC)c1OC.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5400705
- Molecular weight: 540.38
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 150.92
- LogP: -3.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of deltorphin 2-induced effect on muscle contractions
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL412922
- Molecule type: Protein
- Molecular weight: 639.8
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 153.86
- LogP: 2.63
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 478.63; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N(CCC)c1cnc(N(CCC)C(=O)[C@H](Cc2c(C)cc(O)cc2C)NCC=C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL396506
- Molecule type: Small molecule
- Molecular weight: 672.87
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 150.89
- LogP: 4.67
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CDK2/cyclin E
- Target name: Cyclin-dependent kinase 2/cyclin E
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
- Properties:
- ChEMBL ID: CHEMBL573263
- Molecule type: Small molecule
- Molecular weight: 455.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.68
- LogP: 5.37
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CC(C)n1cnc2c(NCc3ccc(-c4ccc(F)cc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21
- Properties:
- ChEMBL ID: CHEMBL573528
- Molecule type: Small molecule
- Molecular weight: 473.6
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.68
- LogP: 5.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC from human HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL484489
- Molecule type: Small molecule
- Molecular weight: 328.77
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.67
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(CCCCCNC(=O)c1ccc(-c2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL143327
- Molecule type: Small molecule
- Molecular weight: 326.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.42