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: Cytotoxicity against human MCF10A cells assessed as reduction in cell viability incubated for 72 hrs by trypan blue or crystal violet staining based 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: CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL4648023
- Molecule type: Unknown
- Molecular weight: 497.83
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.43
- LogP: 6.13
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.23

## 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: CC1(C)CC(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)c2ccccc2O1
- Properties:
- ChEMBL ID: CHEMBL4643015
- Molecule type: Unknown
- Molecular weight: 412.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.52
- LogP: 4.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro growth inhibitory activity against MDA-MB-435 human breast cancer cell line
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-435
- Target name: MDA-MB-435
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](OC(C)=O)C1)O2
- Properties:
- ChEMBL ID: CHEMBL154629
- Molecule type: Small molecule
- Molecular weight: 556.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.82
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@@H](O)/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
- Properties:
- ChEMBL ID: CHEMBL155405
- Preferred name: FIJIANOLIDE B
- Molecule type: Small molecule
- Molecular weight: 514.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.75
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against promastigote stage of Leishmania donovani after 72 hrs by Alamar Blue assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(CN2CCc3c([nH]c4ccccc34)C2)o1
- Properties:
- ChEMBL ID: CHEMBL3309544
- Molecule type: Small molecule
- Molecular weight: 297.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.31
- LogP: 3.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33800; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c([nH]c3ccccc23)C1
- Properties:
- ChEMBL ID: CHEMBL3359596
- Molecule type: Small molecule
- Molecular weight: 387.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.38
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant LXRalpha expressed in Escherichia coli BL21 cells assessed as association of recombinant SRC1 to LXRalpha ligand binding domain by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: BL21
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL194642
- Molecule type: Small molecule
- Molecular weight: 421.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.74
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL486808
- Molecule type: Small molecule
- Molecular weight: 440.71
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C1CN(C)N(c2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3409390
- Molecule type: Small molecule
- Molecular weight: 188.23
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 1.44
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.62

## 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 45700; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: C=C1CN(C)N(c2ccc(Br)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL3409393
- Molecule type: Small molecule
- Molecular weight: 267.13
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 2.2
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO-K1 cells after 16 hrs by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL3545181
- Preferred name: TIOTROPIUM BROMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 490.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.56
- LogP: -1.47
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.03; units nM; pChEMBL 10.5

## Query Molecule B
- Canonical SMILES: C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL1201027
- Preferred name: GLYCOPYRRONIUM BROMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 9.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in immunocompetent female C57BL/6 mouse implanted with mouse MC-38 cells assessed as body weight loss at 50 mg/kg, po administered once a day with five days on and two days off
- Assay organism: Mus musculus
- Assay cell type: MC-38
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
- Properties:
- ChEMBL ID: CHEMBL5557391
- Molecular weight: 655.69
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.31
- LogP: 6.69
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.11
- 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: COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5314429
- Preferred name: TAMNORZATINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 562.58
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121.64
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLM13 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: MOLM-13
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.7; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@](C)(OC(C)=O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4168591
- Molecule type: Small molecule
- Molecular weight: 404.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 2.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=S)N/N=C(\c1ccc(I)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1828757
- Molecule type: Small molecule
- Molecular weight: 410.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 461; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: CCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL1828756
- Molecule type: Small molecule
- Molecular weight: 363.28
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 3.08
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The ability of compound to inhibit the transformation of osteoblast-like cells originally derived from mouse calvaria, into osteoclasts by OCFORM assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#C[C@H](CC(=O)O)NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
- Properties:
- ChEMBL ID: CHEMBL95987
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 111.63
- LogP: 0.81
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL300008
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.52
- LogP: 1.95
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse at 100 mg/kg, ip after 2 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCCN2CCC(O)CC2)c1C
- Properties:
- ChEMBL ID: CHEMBL3774739
- Molecule type: Small molecule
- Molecular weight: 249.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.14
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.89

## 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(OCCNC(C)CO)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3775749
- Molecule type: Small molecule
- Molecular weight: 223.32
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 1.65
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mu opioid receptor (unknown origin) in presence of DPDPE by [35S]-GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1CN2CC[C@]3(Nc4cccc(-c5ccccc5)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL4458337
- Molecule type: Unknown
- Molecular weight: 460.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.87
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL58362
- Molecule type: Small molecule
- Molecular weight: 414.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.1
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met (unknown origin) using KKKSPGEYVNIEFG substrate by radioisotope-based P81 filter-binding assay
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3322565
- Molecule type: Small molecule
- Molecular weight: 488.5
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 149.62
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31.1; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3322566
- Molecule type: Small molecule
- Molecular weight: 584.68
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 144.66
- LogP: 3.93
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Translocation of PKCalpha from cytosol to membrane in CHO cells
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc(C#Cc2ccc(C(=O)OCC3(CO)CC(=C(C)C)C(=O)O3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL223747
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.47

## 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: CCCCCCCCCC(=O)OCC1(CO)CC(=C(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL413585
- Molecule type: Small molecule
- Molecular weight: 340.46
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 3.68
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against Homo sapiens (human) K562 cells assessed as growth inhibition after 48 hr by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3cc(/C=C\c4ccccc4)ccc3oc2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2282866
- Preferred name: CIS-3-(3,4-DIMETHOXYPHENYL)-6-STYRYLCOUMARIN
- Molecule type: Small molecule
- Molecular weight: 384.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.67
- LogP: 5.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc3cc(/C=C\c4ccccc4)ccc3oc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2282863
- Preferred name: CIS-3-(4-METHOXYPHENYL)-6-STYRYLCOUMARIN
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 5.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0