jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiplatelet activity against PAF-induced platelet aggregation in rabbit plasma at 100 nM for 120 mins by aggregometeric analysis
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL2181821
- Molecule type: Small molecule
- Molecular weight: 675.76
- Heavy atoms: 48
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 276.04
- LogP: -0.76
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.06

## 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)CC(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL2181824
- Molecule type: Small molecule
- Molecular weight: 1142.29
- Heavy atoms: 80
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 18
- TPSA: 408.08
- LogP: -2.4
- Rotatable bonds: 45
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cardioprotective activity against hypoxia/reoxygenation-induced injury in rat H9c2 cells assessed as cell viability at 10 uM treated after 8 hrs of hypoxia and before 16 hrs of reoxygenation period by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL36327
- Preferred name: EPICATECHIN GALLATE
- Molecule type: Small molecule
- Molecular weight: 442.38
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## 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: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL47386
- Preferred name: EPIGALLOCATECHIN
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 130.61
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(=O)CN3CCN(C(=O)c4ccccc4)CC3)C(C)(C)[C@H](CC(=O)OC)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4759558
- Molecule type: Unknown
- Molecular weight: 702.85
- Heavy atoms: 51
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 124.82
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1C[C@H](OC(C)=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138660
- Molecule type: Small molecule
- Molecular weight: 514.62
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 101.27
- LogP: 4.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human androgen receptor
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL190109
- Molecule type: Small molecule
- Molecular weight: 617.07
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.17
- LogP: 6.76
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.18

## 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: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL1276308
- Preferred name: MIFEPRISTONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 5.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Trapping activity at FGF in human OPM-2 cells assessed as inhibition of FGFR3 phosphorylation at 6 uM measured after 6 hrs by westernblot analysis
- Assay organism: Homo sapiens
- Assay cell type: OPM-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](O)CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4866940
- Molecule type: Unknown
- Molecular weight: 484.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.5

## 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: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)CN)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CC(O)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4860807
- Molecule type: Unknown
- Molecular weight: 541.57
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest at G1/S phase in human M14 cells assessed as increase in cyclin A expression at IC50 after 48 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)c2ccccc2)cc(C(=O)NCc2cccc(I)c2)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2418320
- Molecule type: Small molecule
- Molecular weight: 534.4
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## 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(Cn2c(C(=O)NCc3cccc(Cl)c3)cc(C(=O)c3ccccc3)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2418322
- Molecule type: Small molecule
- Molecular weight: 456.97
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 5.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in tumor of female nude mouse harboring null mutation of CD1 antigen complex xenografted with human U-87 MG cells at 5 to 7.4 MBq, iv pretreated with (S)-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)quinoline-4-carboxamide for 30 mins followed by radioligand addition and measured measured after 60 mins by PET/CT analysis
- Assay organism: Mus musculus
- Assay tissue: Neoplasm
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCC(O)C(O)C[18F])cc12
- Properties:
- ChEMBL ID: CHEMBL5574008
- Molecular weight: 465.42
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 135.78
- LogP: 0.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.52

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(C[18F])COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
- Properties:
- ChEMBL ID: CHEMBL5570139
- Molecular weight: 449.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.55
- LogP: 2.09
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin L
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@H](NC(=O)CCc1ccccc1)C(=O)c1nnc(-c2ccco2)o1
- Properties:
- ChEMBL ID: CHEMBL210712
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.23
- LogP: 3.43
- Rotatable bonds: 9
- Ring count: 3
- 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 = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1
- Properties:
- ChEMBL ID: CHEMBL376994
- Molecule type: Small molecule
- Molecular weight: 588.58
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.65
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for GAK; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Cyclin-G-associated kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL124660
- Preferred name: TANDUTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 562.72
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.29
- LogP: 5.03
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 12 for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.6; units nM; pChEMBL 8.25

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
- Properties:
- ChEMBL ID: CHEMBL316779
- Molecule type: Small molecule
- Molecular weight: 381.28
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 101.29
- LogP: 2.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/MEK in human A375 cells assessed as maximal MEK1 degradation at 10 uM incubated for 8 hrs in presence of ploy(I:C) stimulation by Surefire assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCc2ccc(S(=O)(=O)Nc3cc(C)c(=O)n(C)c3Nc3ccc(I)cc3F)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4473576
- Molecule type: Unknown
- Molecular weight: 1201.19
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 248.62
- LogP: 5.88
- Rotatable bonds: 25
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)c(=O)n(C)c3Nc3ccc(I)cc3F)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4458609
- Molecule type: Unknown
- Molecular weight: 1203.16
- Heavy atoms: 76
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 257.85
- LogP: 5.33
- Rotatable bonds: 25
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of paraptosis in human SMMC7721 cells assessed as increase in GRP78 expression by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCO)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4475798
- Molecule type: Unknown
- Molecular weight: 507.54
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 4.34
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.31

## 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: O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL418068
- Preferred name: RHEIN
- Molecule type: Small molecule
- Molecular weight: 284.22
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.9
- LogP: 1.57
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SF-268 cells assessed as reduction in cell viability after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL4782329
- Molecule type: Unknown
- Molecular weight: 334.33
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 3.29
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16900; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1
- Properties:
- ChEMBL ID: CHEMBL4799479
- Molecule type: Unknown
- Molecular weight: 352.34
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 2.14
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse liver infected with Trypanosoma cruzi assessed as delocalized hepatic destruction at 5 mg/kg, ip after 120 days postinfection by Histopathological analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.c1c2n[nH]c1CNCCN1CCNCc3cc(n[nH]3)CNCCN(CCNC2)CCNCc2cc([nH]n2)CNCC1
- Properties:
- ChEMBL ID: CHEMBL2070382
- Molecule type: Small molecule
- Molecular weight: 605.24
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 11
- TPSA: 164.7
- LogP: -1.15
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## 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: Cl.Cn1nc2cc1CNCCNCCNCc1cc(n(C)n1)CNCCNCCNC2
- Properties:
- ChEMBL ID: CHEMBL2070383
- Molecule type: Small molecule
- Molecular weight: 455.06
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 107.82
- LogP: -1.17
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Helicobacter pylori DHODH
- Assay organism: Helicobacter pylori
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1[nH]c2ccccc2c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL4453486
- Molecule type: Unknown
- Molecular weight: 271.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.86
- LogP: 4.74
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4550; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CSC(=NCn1c(C/C=C(\C)CCC=C(C)C)c(C)c(=O)c2ccccc21)SC
- Properties:
- ChEMBL ID: CHEMBL4534915
- Molecule type: Unknown
- Molecular weight: 428.67
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.36
- LogP: 6.58
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.95