jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Ulcerogenic effect in albino rat assessed as lymphocytic infiltration at 50 umol/kg, po qd administered for 3 days measured 1 hr post last dose by hematoxylin/eosin staining-based light microscopic method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N2CCN(c3ccccc3)CC2)nc2ccc(Cl)cc2c1O
- Properties:
- ChEMBL ID: CHEMBL4074825
- Molecule type: Small molecule
- Molecular weight: 381.86
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.67
- LogP: 3.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## 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: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against nicotinic acetylcholine receptor using [3H]epibatidine as radioligand in rat brain tissue
- Assay tissue: Brain
- Target name: Neuronal acetylcholine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3
- Preferred name: NICOTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 162.24
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.13
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: OC1CC2CC(c3ccc(Cl)nc3)C(C1)N2
- Properties:
- ChEMBL ID: CHEMBL421553
- Molecule type: Small molecule
- Molecular weight: 238.72
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 1.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell membrane damage in human MCF7 cells assessed as nucleic acid leakage at 1 to 2 times IC50 measured after 0.5 to 6 hrs by UV based analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL412927
- Preferred name: MELITTIN
- Molecule type: Protein
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.08
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- 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)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5596278
- Molecular weight: 1691.36
- Heavy atoms: 119
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 21
- TPSA: 603.53
- LogP: 1.24
- Rotatable bonds: 67
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 4a ED43 infected in human HuH7.5 cells assessed as reduction in viral replication incubated for 3 days by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=C(CN1C(=O)NC2(CCCc3ccccc32)C1=O)NO
- Properties:
- ChEMBL ID: CHEMBL4168760
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 0.28
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: CN1C(=O)N(CC(=O)NO)C(=O)C12CCc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4525243
- Molecule type: Unknown
- Molecular weight: 289.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.95
- LogP: 0.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4283770
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 657; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Granzyme A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4455315
- Molecule type: Unknown
- Molecular weight: 737.86
- Heavy atoms: 53
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 271.91
- LogP: 0.33
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.05

## 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)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCc1nc2ccccc2s1)C(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4471598
- Molecule type: Unknown
- Molecular weight: 993.16
- Heavy atoms: 72
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 276.01
- LogP: 4.65
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.04

## 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: Antiproliferative activity against human Jurkat cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12
- Properties:
- ChEMBL ID: CHEMBL2042738
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.05
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCNc1c3ccccc3nc3cccc([N+](=O)[O-])c13)C(=O)OC2
- Properties:
- ChEMBL ID: CHEMBL2042721
- Molecule type: Small molecule
- Molecular weight: 598.66
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 152.92
- LogP: 5.88
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells assessed as dissociation constant by surface plasmon resonance assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 28.2; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability at 30 to 300 uM incubated for 16 to 72 hrs under hypoxic conditions by MTT assay
- 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: O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL3426540
- Molecule type: Small molecule
- Molecular weight: 302.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.36
- LogP: 2.03
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.86

## 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: C[N+](C)(C)c1ccc2c(c1)C=CS(=O)(=O)O2.[I-]
- Properties:
- ChEMBL ID: CHEMBL3426529
- Molecule type: Small molecule
- Molecular weight: 367.21
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: -1.42
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human A549 cells assessed as inhibition of cell proliferation incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CC[C@@H](OC(=O)C(C)C(F)(F)F)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5175159
- Molecular weight: 412.36
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## 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 580; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CC(C)=CC[C@@H](OC(=O)C(F)(F)C(F)(F)F)C1=CC(=O)c2c(O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL5190804
- Molecular weight: 434.31
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCC2=C1CCc1cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL16456
- Molecule type: Small molecule
- Molecular weight: 247.72
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.25
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL29166
- Molecule type: Small molecule
- Molecular weight: 263.77
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.16
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Sigma2 radioligand binding (ligand: [3H] Ifenprodil)
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL305660
- Preferred name: EBASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 469.67
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 7.22
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2185.8; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL81
- Preferred name: RALOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the expression of AP1-luciferase by TPA-stimulated NIH3T3 cells
- Assay cell type: NIH3T3
- Target name: Transcription factor AP1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC=C1CCC2(CC1)SC[C@@H](C(=O)O)N2C(=O)CCCC(C)C
- Properties:
- ChEMBL ID: CHEMBL426477
- Molecule type: Small molecule
- Molecular weight: 381.58
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13300; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: CC(C)CCC=C1CCC2(CC1)SC[C@@H](C(=O)O)N2C(=O)CCC(C)C
- Properties:
- ChEMBL ID: CHEMBL371446
- Molecule type: Small molecule
- Molecular weight: 381.58
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-necroptotic activity in human HT-29 cells assessed as inhibition of human TNFalpha/Smac mimetic/Z-VAD-FMK induced necroptosis preincubated with compound followed by TSZ stimulation for 12 hrs
- 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: CC(C)(C)OC(=O)NC1CCCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)C1
- Properties:
- ChEMBL ID: CHEMBL5417276
- Molecular weight: 704.72
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 118.65
- LogP: 8.59
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## 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: CCS(=O)(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL5431590
- Molecular weight: 696.72
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.49
- LogP: 7
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Hep2 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C2[C@H]3OC(=O)C4(C[C@H](c5cccc([N+](=O)[O-])c5)N(c5ccccc5)O4)[C@@H]3CC[C@@]2(C)C=CC1=O
- Properties:
- ChEMBL ID: CHEMBL2375844
- Molecule type: Small molecule
- Molecular weight: 486.52
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 98.98
- LogP: 5.01
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.34

## 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 IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=NOC3(C2)C(=O)O[C@@H]2C4=C(C)C(=O)C=C[C@]4(C)CC[C@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL2375822
- Molecule type: Small molecule
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.19
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4