jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Indolethylamine N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1CN=C2CCCN2C1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3228259
- Molecule type: Small molecule
- Molecular weight: 240.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.2
- LogP: 0.6
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL4591248
- Molecule type: Unknown
- Molecular weight: 509.52
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 225.72
- LogP: -0.62
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine kinase-deficient Varicella Zoster virus Oka strain infected in HELF cells assessed as inhibition of virus-induced plaque formation
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(Br)c3c(Cl)ccnc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4281512
- Molecule type: Small molecule
- Molecular weight: 387.62
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 1.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2760; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2cc(I)c3c(Cl)ccnc32)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4289398
- Molecule type: Small molecule
- Molecular weight: 434.62
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.74
- LogP: 0.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at orexin-1 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(=O)N2CCC[C@@H](COc3ccc(F)cc3)C2)c(-c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL3597954
- Molecule type: Small molecule
- Molecular weight: 410.51
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.43
- LogP: 5.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCN(CCCOc1ccc(F)cc1)C(=O)c1nc(C)sc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3597955
- Molecule type: Small molecule
- Molecular weight: 398.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.43
- LogP: 5.19
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human liver microsomes treated with N205 at 5 uM after 60 mins by UPLC-MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: OC1CCC(c2ccc(CN3CCOCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4126801
- Molecule type: Small molecule
- Molecular weight: 275.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.92

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: OCCNCc1ccc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)cc1
- Properties:
- ChEMBL ID: CHEMBL4128180
- Molecule type: Small molecule
- Molecular weight: 429.56
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.18
- LogP: 4.18
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at CBR in Sprague-Dawley rat brain cortex assessed as increase in chloride influx
- Assay organism: Rattus norvegicus
- Assay tissue: Cortex
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ncn2c1CN=C(c1cccc([N+](=O)[O-])c1)c1cc(F)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL467559
- Molecule type: Small molecule
- Molecular weight: 394.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 99.62
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: CCOC(=O)c1ncn2c1CN=C(c1ccc([N+](=O)[O-])cc1)c1cc(F)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL512265
- Molecule type: Small molecule
- Molecular weight: 394.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 99.62
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against microglia-conditioned medium-induced cytotoxicity in rat PC12 cells exposed to conditioned medium derived from 24 hrs compound pre-treated mouse BV2 cells assessed as increase in cell viability at 5 to 20 uM by MTT assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1\C=COC1=O
- Properties:
- ChEMBL ID: CHEMBL3263013
- Molecule type: Small molecule
- Molecular weight: 416.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 4.26
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.29

## 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(=O)OC[C@@]1(C)[C@H]2CCC(C)=C(C[C@H](OC(C)=O)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4452873
- Molecule type: Unknown
- Molecular weight: 476.57
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-HIV-1 activity against laboratory adapted HIV1 IIIB (B, X4) assessed as inhibition of infection in human MT2 cells expressing CCR5/CXCR4 by measuring P24 antigen after 3 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT2
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2380932
- Molecule type: Protein
- Molecular weight: 4289.67
- Heavy atoms: 302
- Hydrogen bond donors: 63
- Hydrogen bond acceptors: 60
- TPSA: 1924.94
- LogP: -18.75
- Rotatable bonds: 148
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.34; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(C(C)=O)CC3)c3ccc(C)c(Cl)c3)CC2)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5078769
- Molecule type: Unknown
- Molecular weight: 5553.68
- Heavy atoms: 390
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 78
- TPSA: 2166.86
- LogP: -14.06
- Rotatable bonds: 203
- Ring count: 10
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induced NO production incubated for 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
- Properties:
- ChEMBL ID: CHEMBL4643792
- Molecule type: Unknown
- Molecular weight: 320.25
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.27
- LogP: 1.14
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30500; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C1C[C@H](O)c2c1oc(=O)c1cc(O)c(O)c(O)c21
- Properties:
- ChEMBL ID: CHEMBL4649620
- Molecule type: Unknown
- Molecular weight: 264.19
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 128.2
- LogP: 0.53
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 72 hrs by FMCA method
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4285883
- Preferred name: OLEANDRIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 576.73
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.75
- LogP: 3.68
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)C(O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL404811
- Preferred name: DIGITONIN
- Molecule type: Small molecule
- Molecular weight: 1229.32
- Heavy atoms: 85
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 29
- TPSA: 454.67
- LogP: -6.5
- Rotatable bonds: 14
- Ring count: 11
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B receptor stably expressed in CHO cells
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL128
- Preferred name: SUMATRIPTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 295.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 1.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: c1ccc(CNC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)nc1
- Properties:
- ChEMBL ID: CHEMBL349893
- Molecule type: Small molecule
- Molecular weight: 401.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.66
- LogP: 2.8
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Cytotoxicity
- Label type: binary
- Binary semantics: toxic
- Target name: Trypanosoma brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)CCN3CCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL313396
- Molecule type: Small molecule
- Molecular weight: 739.75
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 9.03
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.08

## 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 Cytotoxicity; comment Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)C(CNC(=O)OCC3c4ccccc4-c4ccccc43)NC(=O)OC(C)(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL428347
- Molecule type: Small molecule
- Molecular weight: 1023.03
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 165.27
- LogP: 11.98
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against AGT-deficient human SF126 cells assessed as reduction in cell viability measured after 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SF-126
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=NN(CCCl)C(=O)NCCCl
- Properties:
- ChEMBL ID: CHEMBL513
- Preferred name: CARMUSTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 214.05
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 1.16
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85000; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: Nc1nc(OCc2ccccc2)c2ncn(CCNC(=O)N(CCCl)N=O)c2n1
- Properties:
- ChEMBL ID: CHEMBL3898261
- Molecule type: Small molecule
- Molecular weight: 418.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.62
- LogP: 1.92
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Nicotinic acetylcholine receptor alpha2-beta4 expressed in xenopus oocytes
- Assay cell type: Oocyte
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
- Properties:
- ChEMBL ID: CHEMBL335712
- Molecule type: Small molecule
- Molecular weight: 275.35
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
- Properties:
- ChEMBL ID: CHEMBL405936
- Molecule type: Small molecule
- Molecular weight: 609.74
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.62
- LogP: 6.7
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.35
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@@H](CCC(F)(F)F)N(CC12CC(c3ncon3)(C1)C2)S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2059813
- Molecule type: Small molecule
- Molecular weight: 492.91
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 119.39
- LogP: 3.03
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1090771
- Preferred name: AVAGACESTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 520.89
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 119.39
- LogP: 3.92
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0