jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells expressing JAK1/3 assessed as growth inhibition after 72 hrs by Cell Titre-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3403541
- Molecule type: Small molecule
- Molecular weight: 351.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 89.59
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3330104
- Molecule type: Small molecule
- Molecular weight: 327.78
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.68
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: 5-hydroxytryptamine receptor 1F
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(c2c[nH]c3cnc(NC(=O)c4ccc(F)cc4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL103503
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.02
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CN1CCC(n2ncc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL365405
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LIMK1
- Assay organism: Homo sapiens
- Target name: LIM domain kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNc1ncc(-c2cc(-c3cc(OCCC4CCCCC4)ccc3Cl)nc(-c3cnccn3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL2070504
- Molecule type: Small molecule
- Molecular weight: 535.12
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.71
- LogP: 7.55
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 145; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: CCCNc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL2070497
- Molecule type: Small molecule
- Molecular weight: 473.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 85.71
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ABL by radiometric assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL2030556
- Molecule type: Small molecule
- Molecular weight: 326.79
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.41
- LogP: 3.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL1785021
- Molecule type: Small molecule
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.85
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MOLM16 assessed as reduction in cell viability incubated for 48 hrs by CellTiter-Glo cell vaibility assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-16
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3137309
- Preferred name: VENETOCLAX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 868.46
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.66
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: Sonic hedgehog protein
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)c1ccc(Nc2cccc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3091555
- Molecule type: Small molecule
- Molecular weight: 477.49
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.25
- LogP: 7.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.4; units nM; pChEMBL 7.63

## Query Molecule B
- Canonical SMILES: Cc1ccc(CN(C)Cc2ccccc2)cc1NC(=O)c1ccc(Nc2ncc(C)c(C)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3091573
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.15
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: General transcription and DNA repair factor IIH helicase subunit XPD
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1225; units nM; pChEMBL 5.91; comment Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3137331
- Preferred name: DEFACTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for dopamine D2 receptor
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C(CCCN1C2CCC1CC(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL537182
- Molecule type: Small molecule
- Molecular weight: 422.37
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 6.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 189.8; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: Cl.O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL553417
- Molecule type: Small molecule
- Molecular weight: 387.93
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 5.62
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Alpha-1A adrenergic receptor from bovine clone
- Assay organism: Bos taurus
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.17; units nM; pChEMBL 9.77

## Query Molecule B
- Canonical SMILES: COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL709
- Preferred name: ALFUZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 389.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.83
- LogP: 1.35
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat spleen cathepsin S
- Assay organism: Rattus norvegicus
- Assay tissue: Spleen
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL443319
- Molecule type: Small molecule
- Molecular weight: 520.36
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.06
- LogP: 4.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL222649
- Molecule type: Small molecule
- Molecular weight: 527.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Somatostatin receptor
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1O[C@H](COCCCCCN)[C@@H](OCc2ccccc2)[C@H](OCc2c[nH]cn2)[C@H]1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL28852
- Molecule type: Small molecule
- Molecular weight: 539.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.08
- LogP: 3.98
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1823872
- Preferred name: SOMATOSTATIN
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 1637.91
- Heavy atoms: 115
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 23
- TPSA: 613.23
- LogP: -4.91
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 8.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H187 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H187
- Target name: NCI-H187
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)OC3=O
- Properties:
- ChEMBL ID: CHEMBL2409523
- Molecule type: Small molecule
- Molecular weight: 300.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 2.84
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human myristoylated PI3Kbeta catalytic domain expressed in Rat1 cells assessed as reduction in Akt phosphorylation at Ser47 residue after 1 hr by alpha screen Surefire assay
- Assay organism: Homo sapiens
- Assay cell type: Rat1
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
- Properties:
- ChEMBL ID: CHEMBL3977066
- Molecule type: Small molecule
- Molecular weight: 492.54
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 112.31
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6530; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1
- Properties:
- ChEMBL ID: CHEMBL3643409
- Molecule type: Small molecule
- Molecular weight: 451.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 80.68
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL460472
- Molecule type: Small molecule
- Molecular weight: 539.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.5
- LogP: 4.71
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2031893
- Molecule type: Small molecule
- Molecular weight: 528.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL2181890
- Molecule type: Small molecule
- Molecular weight: 562.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.74
- LogP: 4.4
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.31

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.6; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: COCC(=O)N[C@@H](Cc1cccc(-c2ccccn2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL2181889
- Molecule type: Small molecule
- Molecular weight: 572.75
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.6
- LogP: 4.8
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.03