jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Bacillus anthracis
- Target type: ORGANISM
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)NS(=O)(=O)Oc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2087174
- Molecule type: Small molecule
- Molecular weight: 413.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 5.14
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.38

## 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 Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc([C@@H](O)[C@H](O)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL1836126
- Molecule type: Small molecule
- Molecular weight: 246.28
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: -0.52
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity in mouse HT-22 cells assessed as reduction in glutamate-induced intracellular Ca2+ level at 10 to 20 uM incubated for 8 hrs in presence of glutamate by Fluo-4AM staining based microscopic imaging analysis
- Assay organism: Mus musculus
- Assay cell type: HT-22
- Target name: HT-22
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCO
- Properties:
- ChEMBL ID: CHEMBL5072126
- Molecule type: Unknown
- Molecular weight: 433.93
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.91
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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: CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1
- Properties:
- ChEMBL ID: CHEMBL1097682
- Preferred name: SCLEROTIORAMINE
- Molecule type: Small molecule
- Molecular weight: 389.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.47
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of ICAM-1 level in STZ-induced Wistar rat diabetic retinopathy model at 50 ug/eye administered intravitreally measured after 3 days by Western blot method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL3357931
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.57

## 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: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1504
- Preferred name: TRIAMCINOLONE ACETONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.42
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat liver HMG-CoA reductase pre incubated for 5 mins followed by substrate addition using NADPH as substrate by scintillation counter analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: 3-hydroxy-3-methylglutaryl-coenzyme A reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL503
- Preferred name: LOVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 404.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.2; units nM; pChEMBL 8.66

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL1064
- Preferred name: SIMVASTATIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 418.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Transporter, Dopamine (DAT) at 10 µM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_220320)
- Assay organism: Homo sapiens
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4521594
- Preferred name: BAY-1797
- Molecule type: Unknown
- Molecular weight: 416.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.49
- LogP: 3.96
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1730; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ip dosed CD-1 mouse assessed as clonic convulsions
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)SCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CCSC(C)=O)cc2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3249682
- Molecule type: Small molecule
- Molecular weight: 690.56
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.28
- LogP: -1.56
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.19

## 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[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL197027
- Molecule type: Small molecule
- Molecular weight: 574.35
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: -4.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ACAT1 expressed in Hi5 cells
- Assay organism: Homo sapiens
- Assay cell type: BTI-TN-5B1-4
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL218741
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## 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)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL221907
- Preferred name: CUDRAFLAVONE B
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC8
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: O=C(CS)NCCCCCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL178727
- Molecule type: Small molecule
- Molecular weight: 280.39
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 2.23
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on total AKT protein expression in human MDA-MB-231 cells at antiproliferative IC50 after 48 hrs by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4173126
- Molecule type: Small molecule
- Molecular weight: 473.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.07
- LogP: 3.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.21

## 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: CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4163627
- Molecule type: Small molecule
- Molecular weight: 493.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.07
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2CCC(F)(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL486547
- Molecule type: Small molecule
- Molecular weight: 464.9
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.08
- LogP: 4.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24.5; units nM; pChEMBL 7.61

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL383824
- Preferred name: ALVESPIMYCIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 616.76
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 169.52
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of the Folate hydrolase
- Target name: Glutamate carboxypeptidase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O)CC(CP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL132183
- Molecule type: Small molecule
- Molecular weight: 212.09
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 132.13
- LogP: -0.66
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: O=C(O)CCC(CP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL47009
- Molecule type: Small molecule
- Molecular weight: 226.12
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 132.13
- LogP: -0.27
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiepileptic (anticonvulsant) activity in mice through maximal electroshock seizure (MES) assay; No anticonvulsant activity at 300 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1C(C(=O)OC2(C)CCN(C)CC2)CC2CC1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL38063
- Molecule type: Small molecule
- Molecular weight: 293.45
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.73

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)OC1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL37187
- Molecule type: Small molecule
- Molecular weight: 249.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 1.95
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells expressing TrkC receptor after 56 to 60 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3nc(NCCOCCOCCOCc4cn(CC#Cc5ccc(-c6c7ccc(=[N+]8CCCCC8)cc-7oc7cc(N8CCCCC8)ccc67)cc5)nn4)nc(N4CCN(C(=O)[C@H](Cc5ccc(O)cc5)n5cc([C@@H](N)[C@@H](C)CC)nn5)CC4)n3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL2203441
- Molecule type: Small molecule
- Molecular weight: 1537.91
- Heavy atoms: 113
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 23
- TPSA: 329.51
- LogP: 8.59
- Rotatable bonds: 31
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 1
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15800; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N1CCN(c2nc(NCCOCCOCCOCc3cn(CC#Cc4ccc(-c5c6ccc(=[N+]7CCCCC7)cc-6oc6cc(N7CCCCC7)ccc56)cc4)nn3)nc(N3CCN(C(=O)[C@H]([C@@H](C)CC)n4cc([C@@H](N)Cc5ccc(O)cc5)nn4)CC3)n2)CC1)n1cc([C@@H](N)Cc2ccc(O)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2203442
- Molecule type: Small molecule
- Molecular weight: 1537.91
- Heavy atoms: 113
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 23
- TPSA: 329.51
- LogP: 8.59
- Rotatable bonds: 31
- Ring count: 14
- Aromatic rings: 8
- Formal charge: 1
- Fraction Csp3: 0.48
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MCH-mediated calcium release in IMR-32 cells
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Melanin-concentrating hormone receptor
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1COc2cc3c(cc2N1)C(N1CCC(NC(=O)c2cc(=O)c4ccc(F)cc4o2)CC1)CC3
- Properties:
- ChEMBL ID: CHEMBL384919
- Molecule type: Small molecule
- Molecular weight: 477.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.88
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: O=C(NC1CCN(C2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1
- Properties:
- ChEMBL ID: CHEMBL384111
- Molecule type: Small molecule
- Molecular weight: 463.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.55
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.76
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Neisseria gonorrhoeae
- Target type: ORGANISM
- Target organism: Neisseria gonorrhoeae

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2cccnc2)sc1C1=NNC(c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL2337213
- Molecule type: Small molecule
- Molecular weight: 320.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.79

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2cccnc2)sc1C1=NNC(c2ccc(F)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL2337216
- Molecule type: Small molecule
- Molecular weight: 356.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0