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: Antiproliferative activity against human HeLa cells overexpressing wild type beta3 tubulin after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3403510
- Molecule type: Small molecule
- Molecular weight: 313.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 60.62
- LogP: 3.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 113.1; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)CCCN2c1nc(C)nc2oc(C)cc12
- Properties:
- ChEMBL ID: CHEMBL3403517
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.39
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1nnc2c(N)nc3cc(OC)ccc3n12
- Properties:
- ChEMBL ID: CHEMBL431376
- Molecule type: Small molecule
- Molecular weight: 243.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.33
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
- Properties:
- ChEMBL ID: CHEMBL311481
- Molecule type: Small molecule
- Molecular weight: 271.18
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.1
- LogP: 2.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against Sprague-Dawley rat hippocampus assessed as decrease in KA-induced excitotoxicity by measuring increase in syn IIa level at 3 to 30 uM preincubated for 1 hr followed by KA stimulation for 2 hrs in continued presence of compound followed by KA wash out and then further incubation with compound for 24 hrs by immunoblot analysis
- Assay organism: Rattus norvegicus
- Assay tissue: Hippocampus
- Target name: Hippocampus
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4583299
- Molecule type: Unknown
- Molecular weight: 447.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.16
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.72

## 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(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4435546
- Molecule type: Unknown
- Molecular weight: 469.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.16
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BACE1
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL219601
- Molecule type: Small molecule
- Molecular weight: 551.64
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 131.42
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL218451
- Molecule type: Small molecule
- Molecular weight: 541.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.8
- LogP: 3.72
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN[C@H]1CCc2nc(N)sc2C1
- Properties:
- ChEMBL ID: CHEMBL301265
- Preferred name: PRAMIPEXOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.33
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.94
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 251; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@@H]1CCc2c(O)cccc2C1
- Properties:
- ChEMBL ID: CHEMBL5275212
- Molecular weight: 534.83
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 7.67
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDM2-V2/V1-p53 (unknown origin) interaction expressed in human HCT116 p53-/- cells at 20 uM after 20 hrs by biomolecular fluorescence complementation-based flow cytometric analysis
- Assay organism: Homo sapiens
- Target name: Tumour suppressor p53/oncoprotein Mdm2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=NN(c3ccccc3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4214794
- Molecule type: Small molecule
- Molecular weight: 514.41
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 6.86
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## 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=C1Nc2ccc(Br)cc2[C@]12[C@@H](c1ccccc1)C(c1ccccc1)=NN2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3235805
- Molecule type: Small molecule
- Molecular weight: 494.39
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.7
- LogP: 6.3
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 3B infected in human CEM/0 after 4 days by microscopic method
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCn2c(=O)c(C)cn([C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO)O3)c2=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL3144323
- Molecule type: Small molecule
- Molecular weight: 897.17
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 263.3
- LogP: 3.21
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCn2c(=O)c(C)cn([C@H]3C=C[C@@H](CO)O3)c2=O)c1=O
- Properties:
- ChEMBL ID: CHEMBL4212520
- Molecule type: Small molecule
- Molecular weight: 854.14
- Heavy atoms: 57
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 214.54
- LogP: 2.69
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant HDAC2 (unknown origin) at 2 uM incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCCOCCOCC(=O)N[C@@H](C(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4745041
- Molecule type: Unknown
- Molecular weight: 528.71
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 120.03
- LogP: 3.16
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.24

## 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: CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)CN(Cc2cccc3ccccc23)CC(=O)N[C@@H](C(C)C)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL4763082
- Molecule type: Unknown
- Molecular weight: 700.95
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 117.7
- LogP: 6.88
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCoV-OC43 infected in human MRC5 cells assessed as reduction of virus induced cytopathic effect incubated for 5 days by Cell-titer Glo assay
- Assay organism: Human coronavirus OC43
- Assay cell type: MRC5
- Target name: Human coronavirus OC43
- Target type: ORGANISM
- Target organism: Human coronavirus OC43

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5409804
- Molecular weight: 613.68
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 153.78
- LogP: 1.35
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 421; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5411271
- Molecular weight: 471.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.4
- LogP: 1.23
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BGC823 cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BGC-823
- Target name: BGC-823
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)Nc1cccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL4280483
- Molecule type: Small molecule
- Molecular weight: 334.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1580134
- Molecule type: Small molecule
- Molecular weight: 309.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.63
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STS expressed in HEK293 cells assessed as transformation of [3H]-E1S to [3H]-E1 at 0.01 uM after 2 hrs by scintillation counting
- Assay cell type: HEK293
- Target name: Steryl-sulfatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL1823789
- Molecule type: Small molecule
- Molecular weight: 430.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.59

## 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: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL1823788
- Molecule type: Small molecule
- Molecular weight: 498.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 7.26
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3beta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL296586
- Preferred name: KENPAULLONE
- Molecule type: Small molecule
- Molecular weight: 327.18
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 4.09
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL216543
- Molecule type: Small molecule
- Molecular weight: 277.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 2.65
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse B16 cells after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16
- Target name: B16
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCO/N=[N+](\[O-])N(CCCl)CCCl)C(=O)NCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4090768
- Molecule type: Small molecule
- Molecular weight: 567.41
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 243.86
- LogP: -2.13
- Rotatable bonds: 19
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.04

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 404; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: [Na+].[O-]/N=[N+](\[O-])N1CCC(O)CC1
- Properties:
- ChEMBL ID: CHEMBL4069531
- Molecule type: Small molecule
- Molecular weight: 183.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.96
- LogP: -3.18
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/ALK in human SR cells assessed as increase in ALK degradation at 50 nM in presence of MG132 by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SR
- Target name: Protein cereblon/ALK tyrosine kinase receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCN(CCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4851806
- Molecule type: Unknown
- Molecular weight: 789.98
- Heavy atoms: 59
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 132.85
- LogP: 5.65
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## 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: CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4849206
- Molecule type: Unknown
- Molecular weight: 780.93
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 161.95
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A431 cells overexpressing wild-type EGFR after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
- Properties:
- ChEMBL ID: CHEMBL3798501
- Molecule type: Small molecule
- Molecular weight: 534.64
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.92
- LogP: 4.54
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4580; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC(F)F)ncc2SC)c1
- Properties:
- ChEMBL ID: CHEMBL3799428
- Molecule type: Small molecule
- Molecular weight: 584.65
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.92
- LogP: 5.52
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.31