jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed reduction in cell viability incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL1454946
- Preferred name: FLUBENDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 313.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.08
- LogP: 3.11
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL4125718
- Molecule type: Small molecule
- Molecular weight: 584.63
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 7.16
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition activity against cyclooxygenase 1 with the compound dissolved in DMSO
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2SCC(=O)N2CCN2C(=O)CSC2c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL329688
- Molecule type: Small molecule
- Molecular weight: 444.58
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53700; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL56367
- Preferred name: NIMESULIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 308.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 2.76
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in wildtype AB zebrafish assessed as effect on phenotype at 1 to 50 microM incubated for 45 hrs by anatomic microscopic analysis
- Assay organism: Danio rerio
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=c1cc(CO)occ1O
- Properties:
- ChEMBL ID: CHEMBL287556
- Preferred name: KOJIC ACID
- Molecule type: Small molecule
- Molecular weight: 142.11
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## 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: Cc1ccc(/C=C/CN2CCN(C(=O)CCC(=O)Nc3ccccc3O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5558103
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 72.88
- LogP: 3.28
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Aedes aegypti

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4284931
- Molecule type: Small molecule
- Molecular weight: 295.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4282593
- Molecule type: Small molecule
- Molecular weight: 297.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cdk4/Cyclin D1
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL209433
- Molecule type: Small molecule
- Molecular weight: 312.8
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46000; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL211636
- Molecule type: Small molecule
- Molecular weight: 357.25
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 36.1
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Drosophila melanogaster third instar larvae assessed as change in larvae development at 40 uM administered through feeding measured after 5 days
- Assay organism: Drosophila melanogaster
- Target name: Drosophila melanogaster
- Target type: ORGANISM
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2nc3sc4ccccc4n3c2CN2CCN(c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2171982
- Molecule type: Small molecule
- Molecular weight: 460.01
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.67
- LogP: 5.59
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## 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: CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n12
- Properties:
- ChEMBL ID: CHEMBL2171980
- Molecule type: Small molecule
- Molecular weight: 377.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 29.77
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR L858R/T790M mutant phosphorylation in human NCI-H1975 cells after 1 hr by ELISA
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4227812
- Molecule type: Small molecule
- Molecular weight: 434.46
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.5
- LogP: 4.01
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 391; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4225191
- Molecule type: Small molecule
- Molecular weight: 530.63
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 123.75
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 48 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cccc(Cl)c1-c1nc2ccccc2c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3422779
- Molecule type: Small molecule
- Molecular weight: 346.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 6.33
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13950; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(-c2nc3ccccc3c3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3422777
- Molecule type: Small molecule
- Molecular weight: 362.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 6.56
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 235.6; units nM; pChEMBL 6.63

## Query Molecule B
- Canonical SMILES: Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)nc1
- Properties:
- ChEMBL ID: CHEMBL5204586
- Molecular weight: 443.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 96.07
- LogP: 5.62
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human recombinant PPARgamma expressed in CV1 cells coexpressing GAL4 assessed as receptor transactivation at 10 uM by luciferase reporter gene assay relative to full agonist
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nc2c(C)cccc2n1Cc1ccc(OCc2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL567054
- Molecule type: Small molecule
- Molecular weight: 362.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.51
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## 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: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(CCc2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL566614
- Molecule type: Small molecule
- Molecular weight: 490.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.1
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Kunming mouse assessed as inhibition of gastrointestinal transit by measuring reduction in distance traveled by charcoal at 10 mg/kg, ip dosed 15 mins prior charcoal meal measured after 30 mins
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL70
- Preferred name: MORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 1.2
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.7

## 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: N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4442534
- Molecule type: Unknown
- Molecular weight: 1165.45
- Heavy atoms: 85
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 11
- TPSA: 346.15
- LogP: 2.66
- Rotatable bonds: 30
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SYK in human Ramos cells assessed as reduction in anti IgM-induced phosphorylation of BLNK by flow cytometry assay
- Assay organism: Homo sapiens
- Assay cell type: Ramos
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3416026
- Molecule type: Small molecule
- Molecular weight: 366.43
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 147.63
- LogP: 1.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cccc21
- Properties:
- ChEMBL ID: CHEMBL3962214
- Molecule type: Small molecule
- Molecular weight: 381.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.66
- LogP: 1.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A2780AD cells at 5 uM
- Assay organism: Homo sapiens
- Assay cell type: A2780 ADR
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1=C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]2[C@H]3[C@@H](C[C@@H]12)[C@@]1(C)CC[C@H]2OC(=O)[C@]34O[C@@]4(O1)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL1242195
- Preferred name: EPOXISEDCYCLOTRIPTIN
- Molecule type: Small molecule
- Molecular weight: 416.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.52
- LogP: 2.03
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.36

## 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: CC1=C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]2[C@@H]3[C@H]4C(=O)O[C@@H]5CC[C@@](C)(O[C@@H]4[C@@H]5C)[C@@H]3C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1242283
- Molecule type: Small molecule
- Molecular weight: 402.53
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antineoplastic activity against human LNCAP cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCN1C/C(=C\Br)OC(=O)[C@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2088287
- Molecule type: Small molecule
- Molecular weight: 306.16
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: C#CCN1CC(=O)O/C(=C/Br)C1
- Properties:
- ChEMBL ID: CHEMBL2088290
- Molecule type: Small molecule
- Molecular weight: 230.06
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 0.71
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKBR3 cells overexpressing HER2 by resazurin dye reduction assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL1630110
- Molecule type: Small molecule
- Molecular weight: 540.98
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.37
- LogP: 6.93
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1630115
- Molecule type: Small molecule
- Molecular weight: 616.1
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 8.65
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.03
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.77