jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL120012
- Molecule type: Small molecule
- Molecular weight: 530.63
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 186.94
- LogP: 1.96
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C(NCC1CCNCC1)[C@@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC(=O)N12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL79899
- Molecule type: Small molecule
- Molecular weight: 499.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of lipopolysaccharide-induced nitric oxide production incubated for 24 hrs coincubated with LPS by Griess reagent based 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: CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\[C@@H]4OC4(C)C)CC[C@]3(C)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4475625
- Molecule type: Unknown
- Molecular weight: 382.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.67
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)CC3=C(C(=O)C[C@H]3C)/C(CO)=C\C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4164999
- Molecule type: Small molecule
- Molecular weight: 368.56
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 5.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in GABA level in mouse brain at 4 ug/mL after 90 seconds
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1[C@@H]2O[C@H]3[C@H](O[C@H]4[C@H](OC(CCCCC)CCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H](C)O2)O[C@H](C)[C@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL506833
- Preferred name: TYRIANTHIN 8
- Molecule type: Small molecule
- Molecular weight: 937.08
- Heavy atoms: 65
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 288.28
- LogP: 0.9
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.09

## 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: CCCCCC1CCCCCCCCCC(=O)O[C@H]2[C@@H](OC(=O)CC)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](C)[C@H]2O[C@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL500594
- Preferred name: TYRIANTHIN 9
- Molecule type: Small molecule
- Molecular weight: 911.05
- Heavy atoms: 63
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 20
- TPSA: 288.28
- LogP: 0.34
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant DPP4 (39 to 766)
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CC[C@](CN)(c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3112964
- Molecule type: Small molecule
- Molecular weight: 253.77
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.13
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1ccc(=O)n([C@H]2CC[C@](CN)(c3cccc(Cl)c3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL3112958
- Molecule type: Small molecule
- Molecular weight: 331.85
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Vascular cell adhesion protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL51500
- Molecule type: Small molecule
- Molecular weight: 172.01
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 23.79
- LogP: 2.87
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL53330
- Molecule type: Small molecule
- Molecular weight: 157.56
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 43.14
- LogP: 2.25
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB-V1 cells assessed as cell growth inhibition incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: KB-V1
- Target name: KB-V1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCC2c3cc(OCc4ccccc4)c(OC)cc3CCN2C)cc1OCc1ccccc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5400652
- Molecular weight: 613.71
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.76
- LogP: 6.18
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15100; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL160
- Preferred name: CYCLOSPORINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1202.63
- Heavy atoms: 85
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.27
- Rotatable bonds: 15
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB cells assessed as reduction in cell viability after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.7; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL3342756
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.16
- LogP: 4.5
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Maximum efficacy for [35S]GTP-gamma-S, binding to Opioid receptor kappa 1; not active
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)OC1C(SC2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)OC(C(=O)O)C(OC(C)=O)C1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL361921
- Molecule type: Small molecule
- Molecular weight: 603.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 158.13
- LogP: 1.54
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.27

## 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 Emax; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)OCC1OC(SC2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL361491
- Molecule type: Small molecule
- Molecular weight: 631.7
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 147.13
- LogP: 2.02
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat SDH expressed in Escherichia coli BL21-RIL assessed as formation of pyruvate at 5 mM in phosphate buffer of pH 8 treated for 15 to 20 mins before addition of substrate by HPLC analysis in presence of 10 uM PLP
- Assay organism: Rattus norvegicus
- Target name: L-serine dehydratase/L-threonine deaminase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)NO)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL63902
- Molecule type: Small molecule
- Molecular weight: 148.12
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: -1.71
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.28

## 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: O=C(NO)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL566941
- Molecule type: Small molecule
- Molecular weight: 120.06
- Heavy atoms: 8
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: -2
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Balb/c nude mouse xenografted with human 22Rv1 cells assessed as animal death at 10 mg/kg, ip measured upto 30 days
- Assay organism: Mus musculus
- Assay cell type: CWR22R
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCCc4cn(CCCNC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc5cccc(Cl)c5)nn4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL5184292
- Molecular weight: 1951.58
- Heavy atoms: 139
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 27
- TPSA: 571.2
- LogP: 7.47
- Rotatable bonds: 48
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.51
- 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: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL92
- Preferred name: DOCETAXEL ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 807.89
- Heavy atoms: 58
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 224.45
- LogP: 3.26
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse BaF3 cells expressing LMNA fused TrkA G667C mutant assessed as inhibition of cell growth incubated for 3 days by CCK-8 assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5088153
- Molecule type: Unknown
- Molecular weight: 575.07
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 135.09
- LogP: 6.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK expressed in human NCI-H3122 cells assessed as cell growth inhibition after 72 hrs by SRB/CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H3122
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)c2cc(C3CCN(CC4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
- Properties:
- ChEMBL ID: CHEMBL3735648
- Molecule type: Small molecule
- Molecular weight: 467.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.12
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.9; units nM; pChEMBL 7.75

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

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H23 cells incubated for 72 hrs by colorimetric method
- Assay organism: Homo sapiens
- Assay cell type: NCI-H23
- Target name: NCI-H23
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1csc(NS(=O)(=O)Nc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL5618390
- Molecular weight: 314.35
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.42
- LogP: 1.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1450; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: O=C(NO)c1csc(NS(=O)(=O)Nc2ccc(Cl)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL5618521
- Molecular weight: 348.79
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 120.42
- LogP: 1.68
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(C(C)=O)C(c3cc(Br)ccc3O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2148152
- Molecule type: Small molecule
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3320; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cc(Br)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL2148162
- Molecule type: Small molecule
- Molecular weight: 517.02
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.9
- LogP: 5.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Saccharomyces cerevisiae RSKK 251 after 24 hrs by agar dilution method
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: O=C(Cn1nc(Cc2cccs2)n(/N=C/c2cccs2)c1=O)N/N=C/c1cccs1
- Properties:
- ChEMBL ID: CHEMBL3323546
- Molecule type: Small molecule
- Molecular weight: 456.58
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.64
- LogP: 2.85
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)Cn1nc(Cc2cccs2)n(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL3323530
- Molecule type: Small molecule
- Molecular weight: 282.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.14
- LogP: -0.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0