jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL445813
- Preferred name: AT-7519
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 382.25
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.91
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.65

## 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; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL483321
- Preferred name: CP-724714
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 469.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.26
- LogP: 4.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiproliferative activity against human colon cancer HCT 116 cells determined by MMT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL98345
- Molecule type: Small molecule
- Molecular weight: 292.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.5
- LogP: 1.61
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL99
- Preferred name: TRICHOSTATIN
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino Carworth Farms No.1 mouse at 300 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)CNC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3741114
- Molecule type: Small molecule
- Molecular weight: 203.24
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 1.41
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## 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)(CO)NC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3742132
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.59
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1521718
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 2.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.82

## 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 IC50; relation >; value 59642; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Sc1n[nH]c(-c2cccc(Br)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1334768
- Molecule type: Small molecule
- Molecular weight: 256.13
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.57
- LogP: 2.52
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: stable
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
- Properties:
- ChEMBL ID: CHEMBL218650
- Preferred name: DELAMANID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 534.49
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 101.12
- LogP: 4.97
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.3

## 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 Activity; comment Stable
- type Activity; comment Stable
- type Activity; comment Stable
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(C2CC2)o1
- Properties:
- ChEMBL ID: CHEMBL470163
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 101.65
- LogP: 3.28
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## 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: Binding affinity to MEK
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc(I)ccc1Nc1c(C(=O)O)ccc(F)c1F
- Properties:
- ChEMBL ID: CHEMBL455839
- Molecule type: Small molecule
- Molecular weight: 389.14
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

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

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

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL481949
- Preferred name: ZAPNOMETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 409.56
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cells assessed as cell growth inhibition measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: CCN1C/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)C1
- Properties:
- ChEMBL ID: CHEMBL5277184
- Molecular weight: 483.56
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 75.69
- LogP: 4.11
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells assessed as increase in cell viability pretreated with Ferrostatin-1 for 4 hrs followed by compound addition at 10 uM for 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC/C=C/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](CCCC[C@H](O)CCC)CCC[C@H]2N[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL5409208
- Molecular weight: 419.65
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 5.7
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.18

## 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: CCCCC/C=C/C(=O)O[C@@H]1C[C@H]2[C@@H](CCCC[C@H](O)CCC)CCC[C@H]2N[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL5429538
- Molecular weight: 421.67
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 5.92
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Fatty-acid amide hydrolase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCC1)Oc1ccc(O)c(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2314108
- Molecule type: Small molecule
- Molecular weight: 311.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.48
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.55; units nM; pChEMBL 8.02
- type IC50; relation =; value 9.4; units nM; pChEMBL 8.03

## Query Molecule B
- Canonical SMILES: CCCCCCNC(=O)Oc1cccc(C2=NCCO2)c1
- Properties:
- ChEMBL ID: CHEMBL2314112
- Molecule type: Small molecule
- Molecular weight: 290.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 8.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as stimulation of phospholipase C
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [N-]=[N+]=Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL219779
- Molecule type: Small molecule
- Molecular weight: 525.15
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 313.13
- LogP: -1.56
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.08

## 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 EC50; relation =; value 467; units nM; pChEMBL 6.33; comment Agonist

## Query Molecule B
- Canonical SMILES: Nc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL220011
- Molecule type: Small molecule
- Molecular weight: 499.16
- Heavy atoms: 30
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 290.39
- LogP: -2.92
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3 D835Y (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4522520
- Molecule type: Unknown
- Molecular weight: 444.99
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.19
- LogP: 4.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CN(C)CCNc1nc(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4573726
- Molecule type: Unknown
- Molecular weight: 430.96
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 75.19
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
- Assay organism: Cercopithecidae
- Assay cell type: CV-1
- Target name: Retinoic acid receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccccc2F)cc(C(C)C)c1OCC(F)F
- Properties:
- ChEMBL ID: CHEMBL422088
- Molecule type: Small molecule
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 7.25
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8764; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL288436
- Molecule type: Small molecule
- Molecular weight: 363.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dengue virus NS3 protease
- Assay organism: Dengue virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL256870
- Molecule type: Small molecule
- Molecular weight: 776.94
- Heavy atoms: 56
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 309.32
- LogP: 1.11
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL271094
- Molecule type: Small molecule
- Molecular weight: 742.95
- Heavy atoms: 52
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 10
- TPSA: 296.18
- LogP: 0.42
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxic activity against uterine sarcoma (MES-SA) cells assayed by inhibition of [3H]-labeled thymidine incorporation
- Assay organism: Homo sapiens
- Assay cell type: MES-SA/Dx5
- Target name: MES-SA/Dx5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)([O-])COCC[N+](C)(C)C
- Properties:
- ChEMBL ID: CHEMBL138287
- Molecule type: Small molecule
- Molecular weight: 421.6
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.59
- LogP: 5.72
- Rotatable bonds: 21
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2109; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of apoptosis in human MCF10A cells assessed as increase in caspase 3/7 activity up to 500 nM incubated for 48 hrs by caspase glo 3/7 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: MCF-10A
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CC(=O)N(CC(=O)N(CCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CN(CCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4453704
- Molecule type: Unknown
- Molecular weight: 2005.39
- Heavy atoms: 142
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 22
- TPSA: 404.17
- LogP: 11.21
- Rotatable bonds: 51
- Ring count: 14
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## 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: CCCN(CC(=O)N(CCC)CC(=O)N(CC(N)=O)Cc1cn(CCCNC(=O)CCCOc2c(C(C)(C)C)cc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2C(C)(C)C)nn1)C(=O)CCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL4537122
- Molecule type: Unknown
- Molecular weight: 1391.78
- Heavy atoms: 102
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 281.29
- LogP: 9.52
- Rotatable bonds: 31
- Ring count: 11
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0