jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5ccccc54)CC3)CC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL2437421
- Molecule type: Small molecule
- Molecular weight: 547.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 101.86
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL2437425
- Molecule type: Small molecule
- Molecular weight: 534.56
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.39
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase DCLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 97; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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: Enzyme Assay: Enzyme assay using human acetyl-CoA carboxylase 2 (ACC).
- Assay organism: Homo sapiens
- Target name: Acetyl-CoA carboxylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cccc(C(F)(F)F)n3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3659795
- Molecule type: Small molecule
- Molecular weight: 379.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 410; units nM; pChEMBL 6.39; comment 219299

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](C)c1ccc(OC2CN(c3cc(C(F)(F)F)cc(C)n3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3659779
- Molecule type: Small molecule
- Molecular weight: 393.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TLR7 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hTLR7
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@@H]2CN(CCc3ccc(N4C[C@@H](N)[C@@H](F)C4)nc3)CCN21
- Properties:
- ChEMBL ID: CHEMBL4747784
- Molecule type: Unknown
- Molecular weight: 514.65
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 88.55
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: [2H]c1ccc2c(N3C[C@@H]4CN(c5ncc(N6CC7(CC(N)C7)C6)cc5C)CCN4[C@H](C)C3)ccc(C#N)c2n1
- Properties:
- ChEMBL ID: CHEMBL4755291
- Molecule type: Unknown
- Molecular weight: 509.68
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 88.55
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells assessed as cell growth inhibition incubated for 48 hrs by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: COc1cc(C)c(-c2cc(OC)cc3cc4c(c(O)c23)C(=O)c2c(cc(O)c(Br)c2O)C4(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5421962
- Molecular weight: 565.42
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: 6.29
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: COc1cc(C)c(-c2cc(OC)cc3cc4c(c(O)c23)C(=O)c2c(cc(OC)c(Br)c2O)C4(C)C)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL5434590
- Molecular weight: 579.44
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.45
- LogP: 6.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell cycle arrest at S phase in human MDA-MB-231 cells at 4 uM by Annexin-V-FLUOS staining based flow cytometry
- 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: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL521686
- Preferred name: OLAPARIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL477772
- Preferred name: PAZOPANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 437.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.03
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RET V804M mutant (unknown origin) expressed in mouse BaF3 cells assessed as reduction in ERK activation at > 0.3 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL4793380
- Molecule type: Unknown
- Molecular weight: 423.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.23
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2105717
- Preferred name: CABOZANTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.51
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98.78
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity in Wistar rat endothelium-denuded aortic ring assessed as reduction of KCl-induced contraction
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(O[N+](=O)[O-])c1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@H](C(C)C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3397736
- Molecule type: Small molecule
- Molecular weight: 496.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 107.77
- LogP: 5.19
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23442.29; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)OCc1ccc(CO[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3397731
- Molecule type: Small molecule
- Molecular weight: 617.74
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.24
- LogP: 6.59
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in zebrafish embryo assessed as kinked tails at 50 and 100 uM
- Assay organism: Danio rerio
- Target name: Danio rerio
- Target type: ORGANISM
- Target organism: Danio rerio

## Reference Molecule A
- Canonical SMILES: COc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
- Properties:
- ChEMBL ID: CHEMBL3758682
- Molecule type: Small molecule
- Molecular weight: 407.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 87.5
- LogP: 4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.43

## 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: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity measured as the concentration required to inhibit IL-1 beta converting enzyme
- Target name: Caspase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL6429
- Molecule type: Small molecule
- Molecular weight: 293.11
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.66
- LogP: 2.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL267142
- Molecule type: Small molecule
- Molecular weight: 258.67
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.66
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MARK4 ATPase activity using ATP as substrate incubated for 10 to 20 mins by Biomol green reagent based ELISA analysis
- Assay organism: Homo sapiens
- Target name: MAP/microtubule affinity-regulating kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)c3cc(C)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5406881
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 4.41
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5429996
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]ATRA binding to mouse Retinoic acid receptor RAR alpha
- Assay organism: Mus musculus
- Target name: Retinoic acid receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC1=C(C(C)C)/C(=C/C(C)=C/C=C/C(C)=C/C(=O)O)CCC1
- Properties:
- ChEMBL ID: CHEMBL46398
- Molecule type: Small molecule
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.99
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

## 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: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
- Properties:
- ChEMBL ID: CHEMBL38
- Preferred name: TRETINOIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL294878
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O
- Properties:
- ChEMBL ID: CHEMBL3314594
- Molecule type: Small molecule
- Molecular weight: 460.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 7.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
- Assay organism: Homo sapiens
- Target name: Lysyl oxidase homolog 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
- Properties:
- ChEMBL ID: CHEMBL4470882
- Molecule type: Unknown
- Molecular weight: 372.52
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.05
- LogP: 4.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 343; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
- Properties:
- ChEMBL ID: CHEMBL4568508
- Molecule type: Unknown
- Molecular weight: 408.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.19
- LogP: 2.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP9
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL254510
- Molecule type: Small molecule
- Molecular weight: 523.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.48
- LogP: 2.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 955; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
- Properties:
- ChEMBL ID: CHEMBL399351
- Molecule type: Small molecule
- Molecular weight: 496.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 128.72
- LogP: 0.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.11