jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HUVEC cells assessed as inhibition of cell growth measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC[n+]1c2c(n(Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2105734
- Preferred name: SEPANTRONIUM BROMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 443.3
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 77.96
- LogP: -1.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 920; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: Cn1c[n+](C)c2c1C(=O)c1cc3ccccc3cc1C2=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL5437193
- Molecular weight: 357.21
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 42.95
- LogP: -1.22
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Mesulergine from human recombinant 5-HT2C receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N
- Properties:
- ChEMBL ID: CHEMBL4528651
- Molecule type: Unknown
- Molecular weight: 205.3
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2511.89; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC[C@H]1c2cc(OC)ccc2CC[C@@]1(C)N
- Properties:
- ChEMBL ID: CHEMBL4472703
- Molecule type: Unknown
- Molecular weight: 219.33
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA in Tris-HCl buffer at pH 7 assessed as rigidification of DNA from intercalation of drug incubated for 30 mins by Ostwald viscometer analysis
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1cc(N(C)C)cc(C)c1C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5409152
- Molecular weight: 400.59
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 9.49
- LogP: 5.08
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: activity 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 Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(OCc3ccccc3COc3ccc(C(=C4C=CC(=[N+](C)C)C=C4)c4ccc(N(C)C)cc4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5408681
- Molecular weight: 793.07
- Heavy atoms: 60
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 30.96
- LogP: 10.26
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 2
- Fraction Csp3: 0.19
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Bothrops asper venom metalloprotease BaP1 by fluorescence spectroscopic method
- Assay organism: Bothrops asper
- Target name: Snake venom metalloproteinase BaP1
- Target type: SINGLE PROTEIN
- Target organism: Bothrops asper

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(OCC(=O)N/N=C2\C(=O)NC(=O)N=C2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4082030
- Molecule type: Small molecule
- Molecular weight: 332.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 129.45
- LogP: 0.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: activity 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 Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(OCC(=O)N/N=C2\C(=O)NC(=O)N=C2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4098534
- Molecule type: Small molecule
- Molecular weight: 304.26
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 129.45
- LogP: 0.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV-1 KOS infected in human HEL 299 cells assessed as inhibition of virus-induced cytopathogenic effect incubated for 3 to 7 days by MTS assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL 299
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2cc(-c3nc4ccc(C5=NCCCN5)cc4s3)c(=O)oc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL5276739
- Molecular weight: 469.01
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 70.73
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25500; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
- Properties:
- ChEMBL ID: CHEMBL31634
- Preferred name: BRIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 333.14
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -0.46
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potency against MDM2 (murine double minute-2 gene) binding to p53; Range =100-300 nM
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL191334
- Preferred name: NUTLIN-3
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## 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 Potency; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1
- Properties:
- ChEMBL ID: CHEMBL407632
- Preferred name: NUTLIN-2
- Molecule type: Small molecule
- Molecular weight: 686.44
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.84
- LogP: 5.89
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Myzus persicae (green peach aphid) whole body membrane after 90 min by filter binding assay
- Assay organism: Myzus persicae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN/C(=N/CC1CCOC1)N[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2228155
- Preferred name: DINOTEFURAN
- Molecule type: Small molecule
- Molecular weight: 202.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.79
- LogP: -0.62
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: C/C(=N\C#N)N(C)Cc1cnc(Cl)s1
- Properties:
- ChEMBL ID: CHEMBL2269820
- Molecule type: Small molecule
- Molecular weight: 228.71
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.28
- LogP: 2.13
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to G-quadruplex DNA pu22 (unknown origin) by fluorescence spectroscopic analysis
- Assay organism: Not specified
- Target name: quadruplex DNA
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1c(/C=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)[se]c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5428440
- Molecular weight: 605.38
- Heavy atoms: 33
- TPSA: 8.81
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CCn1c2ccccc2c2cc(/C=C/c3[se]c4ccccc4[n+]3C)ccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL5433462
- Molecular weight: 543.31
- Heavy atoms: 28
- TPSA: 8.81
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 96 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: CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3770674
- Molecule type: Small molecule
- Molecular weight: 367.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 143.45
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc(F)c3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3769656
- Molecule type: Small molecule
- Molecular weight: 340.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.31
- LogP: 4.13
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
- Assay organism: Malassezia globosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL14060
- Preferred name: PHENOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 94.11
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 1.39
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65000; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL441343
- Preferred name: PARABEN
- Molecule type: Small molecule
- Molecular weight: 138.12
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2S(=O)(=O)c2cc(C3=NCCN3)ccc21
- Properties:
- ChEMBL ID: CHEMBL56007
- Molecule type: Small molecule
- Molecular weight: 312.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.6
- LogP: 1.41
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cn1cccc1C(=O)CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL365987
- Molecule type: Small molecule
- Molecular weight: 206.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 1.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Compound recovery
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug excretion in F344/DuCrlCrlj rat bile treated with [14C]rivoglitazone at 1 mg/kg, po administered via gavage measured during 0 to 48 hrs by radio-HPLC analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Bile
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL3526208
- Molecule type: Small molecule
- Molecular weight: 383.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.45
- LogP: 2.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.7

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

## Reference Molecule A Other ChEMBL Evidence
- type Compound recovery; text metabolite_not_detected

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(COc3ccc(CC(SC)C(=O)O)cc3)n(C)c2c1
- Properties:
- ChEMBL ID: CHEMBL3526470
- Molecule type: Small molecule
- Molecular weight: 386.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for ABL1(Q252H) kinase domain
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 91; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in NOD/SCID mouse xenografted with human MGC-803 cells assessed as reduction in body weight at 50 mg/kg, po administered once daily for 21 days and measured every 2 days
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5434546
- Molecular weight: 400.44
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.27
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5435925
- Molecular weight: 377.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.55
- LogP: 2.81
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonistic activity towards Opioid receptor kappa 1
- Assay organism: Homo sapiens
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
- Properties:
- ChEMBL ID: CHEMBL110461
- Molecule type: Small molecule
- Molecular weight: 488.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 48.49
- LogP: 6.33
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2046; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL109040
- Molecule type: Small molecule
- Molecular weight: 415.53
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in CD1 mouse at 100 mg/kg, po measured after 15 mins by rotarod test
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2ccccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL4452942
- Molecule type: Unknown
- Molecular weight: 444.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4577701
- Molecule type: Unknown
- Molecular weight: 494.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.89
- LogP: 4.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0