jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability of the compound in mouse liver microsomes assessed as Cyp 450-mediated degradation at 2 uM after 30 mins by LC-MS analysis in presence of CES inhibitor BNPP
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1802186
- Molecule type: Small molecule
- Molecular weight: 398.34
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.51
- LogP: -4.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.37

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1802185
- Molecule type: Small molecule
- Molecular weight: 432.79
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.51
- LogP: -3.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Photosystem II protein D1
- Target type: SINGLE PROTEIN
- Target organism: Chlamydomonas reinhardtii

## Reference Molecule A
- Canonical SMILES: CCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL2270351
- Molecule type: Small molecule
- Molecular weight: 333.19
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.44
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 467.74; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: CC(C)(C)CC1=C(Br)c2nc3ccccn3c2C(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL2270589
- Molecule type: Small molecule
- Molecular weight: 347.21
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.44
- LogP: 3.64
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: U11 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL351274
- Molecule type: Small molecule
- Molecular weight: 553.71
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.91
- LogP: 4.07
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.48; units nM; pChEMBL 9.32
- type Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL42407
- Preferred name: LANEPITANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 559.76
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.91
- LogP: 4.2
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of yorB promoter in Bacillus subtilis IS34 after 3 hrs by luciferase reporter gene assay relative to control
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(-c3c(O)cc4c(O)c5c(cc4c3O)CC(C)(O)CC5=O)c(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL2337410
- Preferred name: Talaromannin B
- Molecule type: Small molecule
- Molecular weight: 542.5
- Heavy atoms: 40
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 192.82
- LogP: 3.7
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.16

## 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(O)CC(=O)c2c(cc3cc(O)c(-c4c(O)cc5cc6c(c(O)c5c4O)C(=O)CC(C)(O)C6)c(O)c3c2O)C1
- Properties:
- ChEMBL ID: CHEMBL2337415
- Preferred name: FLAVOMANNIN A
- Molecule type: Small molecule
- Molecular weight: 546.53
- Heavy atoms: 40
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 195.98
- LogP: 3.65
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 8-anilino-1-naphthalene-sulfonic acid from FABP4 (unknown origin) incubated for 3 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Fatty acid-binding protein, adipocyte
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL5183791
- Molecular weight: 472.96
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 6.01
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4310; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccccc3)c(-c3ccccc3)s2)nn1
- Properties:
- ChEMBL ID: CHEMBL5173074
- Molecular weight: 438.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.9
- LogP: 5.35
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-tachyzoite activity against Toxoplasma gondii RH infected in kunming mouse model assessed as decrease in serum ALT level at 20 mg/kg, ip administered daily for 4 days after 4 hrs post infection
- Assay organism: Toxoplasma gondii
- Assay tissue: Serum
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: Nc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL5175863
- Molecular weight: 292.17
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.09
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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: COc1cccc(/C=C/C(=O)c2cccc(N)c2)c1OC
- Properties:
- ChEMBL ID: CHEMBL2236846
- Molecule type: Small molecule
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.55
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidiabetic activity in mouse assessed as decrease in AUC (0 to 24hrs) glucose level at 30 nmol/kg, sc measured after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5180864
- Molecular weight: 4354.03
- Heavy atoms: 308
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 58
- TPSA: 1715.23
- LogP: -12.53
- Rotatable bonds: 148
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## 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@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCCOCCOCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5199198
- Molecular weight: 4499.19
- Heavy atoms: 318
- Hydrogen bond donors: 60
- Hydrogen bond acceptors: 61
- TPSA: 1762.79
- LogP: -13.38
- Rotatable bonds: 156
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HBL-100 cells assessed as reduction in cell survival at 10 uM incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HBL-100
- Target name: HBL-100
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(F)cc4)c3N2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4793639
- Molecule type: Unknown
- Molecular weight: 395.39
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.76
- LogP: 2.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## 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: CC(C)c1ccc(C2N=C(C(N)=O)c3ncn(-c4ccc(F)cc4)c3N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4795888
- Molecule type: Unknown
- Molecular weight: 377.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.3
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst2 receptor expressed in chinese hamster CCL39 cells
- Assay organism: Homo sapiens
- Assay cell type: CCL39
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL504838
- Molecule type: Small molecule
- Molecular weight: 665.71
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 157.62
- LogP: 4.23
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL504930
- Molecule type: Small molecule
- Molecular weight: 651.69
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 157.62
- LogP: 4.3
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 harboring wild-type integrase infected in human HOS cells
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HOS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
- Properties:
- ChEMBL ID: CHEMBL254316
- Preferred name: RALTEGRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 152.24
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: O=C1c2c(c3n(c(=O)c2O)CCCC3)C(=O)N1Cc1ccc(F)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1774045
- Molecule type: Small molecule
- Molecular weight: 376.77
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 79.61
- LogP: 2.48
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- 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: CCCCN(CCCC)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5090361
- Molecule type: Unknown
- Molecular weight: 435.57
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.43
- LogP: 5.54
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12790; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CN(C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5089968
- Molecule type: Unknown
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.43
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of clathrin mediated endocytosis (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
- Properties:
- ChEMBL ID: CHEMBL71
- Preferred name: CHLORPROMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 318.87
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7240; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL726
- Preferred name: FLUPHENAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 437.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 29.95
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as cell viability at 1 uM incubated for 48 hrs by CCK8 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: CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)c1cc(-c2sc(NC(=O)c3ccc(Br)cc3)nc2C)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4645023
- Molecule type: Unknown
- Molecular weight: 848.78
- Heavy atoms: 56
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 254.15
- LogP: 4.09
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.06

## 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: CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)c1cc(-c2sc(NC(=O)c3cccc(Br)c3)nc2C)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4632886
- Molecule type: Unknown
- Molecular weight: 848.78
- Heavy atoms: 56
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 254.15
- LogP: 4.09
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Channel blocking activity at recombinant human CaV 3.1 channel expressed in HEK293 cells assessed as inhibition of Ca2+ flux preincubated for 3 mins followed by CaCl2 addition by fluo-4 dye-based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1G
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1S(=O)(=O)c1cn(C)cn1
- Properties:
- ChEMBL ID: CHEMBL3923527
- Molecule type: Small molecule
- Molecular weight: 410.54
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.44
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 576; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(Cc2ccccc2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3913893
- Molecule type: Small molecule
- Molecular weight: 399.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 5.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.04