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: Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-3 cells) at 50 mg/kg dose.
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C(N3C=CC=CC=C3)C1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL434049
- Molecule type: Small molecule
- Molecular weight: 651.76
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 166.72
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL124840
- Molecule type: Small molecule
- Molecular weight: 630.78
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 169.52
- LogP: 2.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Mitogen-activated protein kinase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## 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: CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL576989
- Molecule type: Small molecule
- Molecular weight: 334.45
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.47
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Ring stabilizer activity at full-length native sheep brain dynamin 1 assessed as stimulation of GTPase activity in absence of PS liposomes and in presence of tween-80
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL199469
- Molecule type: Small molecule
- Molecular weight: 480.43
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 227.16
- LogP: 1.06
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.12

## 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: O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
- Properties:
- ChEMBL ID: CHEMBL4071130
- Molecule type: Small molecule
- Molecular weight: 338.32
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 122.38
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor from rat brain
- Assay organism: Rattus norvegicus
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3ccccc3Nc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL72292
- Molecule type: Small molecule
- Molecular weight: 440.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.24
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CN1CCN(C2=Nc3cc(OS(=O)(=O)C(F)(F)F)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL310712
- Molecule type: Small molecule
- Molecular weight: 440.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.24
- LogP: 3.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNA-dependent DNA polymerase activity of Human immunodeficiency virus 1 reverse transcriptase Tyr181Cys mutant
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(O)c(O)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL1958265
- Molecule type: Small molecule
- Molecular weight: 352.38
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 106.84
- LogP: 2.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in rat hepatocytes at 22 uM after 44 hrs
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCC1(O)CN(C(=O)c2cnc(Oc3ccc4c(c3C)B(O)OC4)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL4094345
- Molecule type: Small molecule
- Molecular weight: 369.19
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.01
- LogP: 0.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.75

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: Cc1c(Oc2cnc(C(=O)N3CC(O)(C(C)C)C3)cn2)ccc2c1B(O)OC2
- Properties:
- ChEMBL ID: CHEMBL4067887
- Molecule type: Small molecule
- Molecular weight: 383.21
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.01
- LogP: 0.64
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of autophagy in human A2780 cells assessed as increase in LC3-2 expression by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)[C@H](O)[C@H]4O[C@H]4[C@@]2(C)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4216613
- Molecule type: Small molecule
- Molecular weight: 332.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.27
- LogP: 0.71
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## 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: CCc1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3(C)C[C@@H](O)[C@@H](O)[C@@]2(C)[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL4216737
- Molecule type: Small molecule
- Molecular weight: 334.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.97
- LogP: 0.69
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTOR
- Target name: Serine/threonine-protein kinase mTOR
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1808991
- Molecule type: Small molecule
- Molecular weight: 588.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 134.28
- LogP: 2.57
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(O[C@H]5CCOC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL1808988
- Molecule type: Small molecule
- Molecular weight: 616.72
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 134.28
- LogP: 3.35
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against RSV A2 infected in A549 cells assessed as reduction in plaque formation incubated for 72 hrs upto 10 uM followed by viral infection at MOI of 1 for 1 hr by multicycle replication assay
- Assay organism: Human respiratory syncytial virus
- Assay cell type: A549
- Target name: Human orthopneumovirus
- Target type: ORGANISM
- Target organism: Human orthopneumovirus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL4759036
- Molecule type: Unknown
- Molecular weight: 763.95
- Heavy atoms: 55
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 8
- TPSA: 351.97
- LogP: -1.16
- Rotatable bonds: 21
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## 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: CC(C)(C)[C@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)Cc1ccc(CN)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL4747919
- Molecule type: Unknown
- Molecular weight: 695.87
- Heavy atoms: 50
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 9
- TPSA: 289.44
- LogP: -0.28
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Nicotinic acetylcholine receptor alpha 5 subunit
- Target type: SINGLE PROTEIN
- Target organism: Musca domestica

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2cnc(Cl)s2)/C(=N\C#N)C1=O
- Properties:
- ChEMBL ID: CHEMBL2272685
- Molecule type: Small molecule
- Molecular weight: 283.74
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.59
- LogP: 0.95
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C[N+]1(C)CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL134752
- Preferred name: DIMETHYLPHENYLPIPERAZINIUM
- Molecule type: Small molecule
- Molecular weight: 191.3
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.58
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human neuropeptide Y5 receptor
- Assay organism: Homo sapiens
- Target name: Neuropeptide Y receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cc(-c4ccccc4)n[nH]3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL574084
- Molecule type: Small molecule
- Molecular weight: 451.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.4
- LogP: 3.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: COc1cccc2sc(NC(=O)N3CCC4(CC3)CN(S(C)(=O)=O)c3ccccc34)nc12
- Properties:
- ChEMBL ID: CHEMBL576941
- Molecule type: Small molecule
- Molecular weight: 472.59
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.84
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine AChE by Ellman's method
- Assay organism: Bos taurus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cl.Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL3216221
- Molecule type: Small molecule
- Molecular weight: 770.67
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 10.68
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.9; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL2448076
- Molecule type: Small molecule
- Molecular weight: 706.16
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 9.48
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant IGF1R (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
- Assay organism: Homo sapiens
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
- Properties:
- ChEMBL ID: CHEMBL3109402
- Molecule type: Small molecule
- Molecular weight: 383.53
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.49
- LogP: 6.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.64

## 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 3310; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL3109401
- Molecule type: Small molecule
- Molecular weight: 413.6
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 5.66
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SPR (BCL6), Ontario institute for cancer research
- Assay organism: Homo sapiens
- Target name: B-cell lymphoma 6 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4755229
- Molecule type: Unknown
- Molecular weight: 558.04
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 130.92
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.57; units nM; pChEMBL 8.59; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1C[C@H](C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)cc(OC(C)(C)C(=O)O)c(=O)n4C)n2)C1
- Properties:
- ChEMBL ID: CHEMBL5303444
- Molecular weight: 500
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.58
- LogP: 4.45
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse BV2 cells at effective concentration after 20 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3cccnc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)OC[C@]13C(=O)C=C[C@H](C(C)(C)OC(C)=O)[C@@H]23
- Properties:
- ChEMBL ID: CHEMBL2030583
- Preferred name: EUPHORBIALOID E
- Molecule type: Small molecule
- Molecular weight: 655.7
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 13
- TPSA: 170.69
- LogP: 2.93
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## 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: CCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@]3(COC(=O)c4cccnc4)[C@@H]([C@@H]4[C@H](C[C@H]3OC(C)=O)C4(C)C)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2030581
- Preferred name: EUPHORBIALOID C
- Molecule type: Small molecule
- Molecular weight: 733.81
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 181.69
- LogP: 4.29
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0