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: Inhibition of C1q immunoglobulin interaction by ELISA
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COS(=O)(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL244647
- Preferred name: BETULIN DISULFATE
- Molecule type: Small molecule
- Molecular weight: 602.86
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.2
- LogP: 6.65
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42200; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL397684
- Preferred name: BETULINIC ACID SULFATE
- Molecule type: Small molecule
- Molecular weight: 536.78
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.9
- LogP: 6.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5724557
- Molecular weight: 564.71
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.97
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.56

## 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 10000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1CC(N2CCC(c3cc(C)c4c(c3)Nc3ncnc(N5CCS(=O)(=O)CC5)c3[C@@H](C)O4)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5724551
- Molecular weight: 540.69
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.97
- LogP: 2.63
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn(C(=O)CC7CCNCC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4286588
- Molecule type: Small molecule
- Molecular weight: 631.9
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 7.08
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10050; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn(C(=O)C7CCCNC7)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4278664
- Molecule type: Small molecule
- Molecular weight: 617.88
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.29
- LogP: 6.69
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human 786-0 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: 786-0
- Target name: 786-0
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL5619123
- Molecular weight: 715.34
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.6
- LogP: 6.83
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL4747331
- Molecule type: Unknown
- Molecular weight: 440.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.7
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine chloride as substrate at 500 uM incubated for 15 min prior to substrate addition measured for 15 min by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)n(CN(CCO)Cn2nc(C)cc2C)n1
- Properties:
- ChEMBL ID: CHEMBL2235389
- Molecule type: Small molecule
- Molecular weight: 277.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.11
- LogP: 1.22
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n(CN(Cn2nc(C)cc2C)C2CCCCC2)n1
- Properties:
- ChEMBL ID: CHEMBL1968195
- Molecule type: Small molecule
- Molecular weight: 315.47
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.88
- LogP: 3.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Adenylate cyclase type 10
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL5219830
- Molecular weight: 494.93
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.55
- LogP: 2.63
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.5; units nM; pChEMBL 8.26

## Query Molecule B
- Canonical SMILES: Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCO[C@@H](CO)C2)n1
- Properties:
- ChEMBL ID: CHEMBL5219579
- Molecular weight: 494.93
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.55
- LogP: 2.63
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK (unknown origin)
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL4303155
- Molecule type: Small molecule
- Molecular weight: 406.42
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 110.06
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## 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: 0.23

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TrkC expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: NT-3 growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL4748276
- Molecule type: Unknown
- Molecular weight: 478.94
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 136.02
- LogP: 3.2
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc21
- Properties:
- ChEMBL ID: CHEMBL3666254
- Molecule type: Small molecule
- Molecular weight: 448.91
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.79
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Emax
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human D3 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay relative to control
- Assay organism: Homo sapiens
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL216393
- Molecule type: Small molecule
- Molecular weight: 308.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.93

## 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: Cc1cccc(NC(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4572245
- Molecule type: Unknown
- Molecular weight: 344.85
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (25 to 35) fibril formation at 10 uM incubated up to 6 hrs by UV-Vis spectrophotometric analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2160213
- Molecule type: Small molecule
- Molecular weight: 399.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 25.61
- LogP: 6.78
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## 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: CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN3CCOCC3)cc2)cc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2160225
- Molecule type: Small molecule
- Molecular weight: 660.86
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 64.38
- LogP: 8.5
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Aleuria Aurantia lectin by microarray at 0.5 uM
- Assay organism: Aleuria aurantia
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)[C@H](COCc3ccc(C(=O)c4ccccc4)cc3)NC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CCC2(C)C)C(C)(C)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL438740
- Molecule type: Small molecule
- Molecular weight: 2281.64
- Heavy atoms: 161
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 38
- TPSA: 726.04
- LogP: -4.24
- Rotatable bonds: 79
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.67
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](OCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)[C@H](COCc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCC(=O)NCCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCN2CCC(C)(C)/C2=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL414135
- Molecule type: Small molecule
- Molecular weight: 2404.8
- Heavy atoms: 170
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 38
- TPSA: 752.65
- LogP: -3.81
- Rotatable bonds: 82
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P3 receptor expressed in CHO cells preincubated for 2 hrs before IP1 addition by IP1-HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(CO)(CCc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3342005
- Molecule type: Small molecule
- Molecular weight: 452.84
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.72
- LogP: 2.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## 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 1997; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: NC(CO)(CCc1ccc(-c2coc(-c3ccc(F)cc3)n2)cc1)COP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3341919
- Molecule type: Small molecule
- Molecular weight: 436.38
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 139.04
- LogP: 2.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of FYN
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)Cc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL1086795
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 72.19
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL576349
- Preferred name: IC261
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.79
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 13.77; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3623290
- Preferred name: AZD-3759
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 459.91
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.82
- LogP: 4.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: Cc1cc(NNC(=O)c2cnccn2)n2nc(SCc3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4099019
- Molecule type: Small molecule
- Molecular weight: 392.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.99
- LogP: 2.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.9