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 human NEU1 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sialidase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL402360
- Molecule type: Small molecule
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 165.42
- LogP: -2.92
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CCCC(=O)NC[C@H](O)[C@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL252061
- Molecule type: Small molecule
- Molecular weight: 360.36
- Heavy atoms: 25
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 165.42
- LogP: -2.14
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus 1 clade B isolate CI#19 infected in PHA-stimulated human PBMC after 10 days by ELISA
- 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: Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2435852
- Molecule type: Small molecule
- Molecular weight: 570.69
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.44
- LogP: 5.5
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.7; units nM; pChEMBL 9.15

## Query Molecule B
- Canonical SMILES: Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL2435853
- Molecule type: Small molecule
- Molecular weight: 605.14
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.44
- LogP: 6.16
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LS174 cells assessed as decrease in cell survival after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: LS174
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL2375427
- Molecule type: Small molecule
- Molecular weight: 412.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 4.32
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200.05; units nM; pChEMBL 4.95
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CCCNCC(O)COc1ccccc1C(=O)CCc1ccc(C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2375426
- Molecule type: Small molecule
- Molecular weight: 391.94
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 3.97
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Radioprotective activity against 5 Gy gamma radiation-mediated cell damage in HUVEC assessed as increase in Bcl-2 levels at 0.01 to 1 uM by Western blot method
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(OC(=O)c2ccc(/C=C/S(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)cc2)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL4284917
- Molecule type: Small molecule
- Molecular weight: 540.58
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.81
- LogP: 5.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## 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: CC1(C)CC(OC(=O)c2ccc(/C=C/S(=O)(=O)Cc3ccc(Cl)cc3)cc2)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL4276972
- Molecule type: Small molecule
- Molecular weight: 491.03
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.58
- LogP: 5.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant activity in Rattus norvegicus (rat) aortic rings
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc2nc(-c3ccccc3O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL1944806
- Molecule type: Small molecule
- Molecular weight: 255.23
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.05
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL1535921
- Molecule type: Small molecule
- Molecular weight: 269.26
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.05
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
- Assay organism: Homo sapiens
- Target name: Acetyl-coenzyme A synthetase, cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(C(O)(c2ccccc2)c2ccc(F)cc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21
- Properties:
- ChEMBL ID: CHEMBL4540658
- Molecule type: Unknown
- Molecular weight: 465.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.38
- LogP: 3.73
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## 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: CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(C(=O)NC[C@@H](C)O)cc21
- Properties:
- ChEMBL ID: CHEMBL4552105
- Molecule type: Unknown
- Molecular weight: 447.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.38
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55,940 from human CB1 receptor after 60 mins by microscintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCOC2)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2205615
- Molecule type: Small molecule
- Molecular weight: 438.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 4.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11700; units nM; pChEMBL 4.93

## Query Molecule B
- Canonical SMILES: O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1c(F)cccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2205593
- Molecule type: Small molecule
- Molecular weight: 464.39
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.64
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c1
- Properties:
- ChEMBL ID: CHEMBL3112895
- Molecule type: Small molecule
- Molecular weight: 410.3
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 6.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## 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: CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4777863
- Molecule type: Unknown
- Molecular weight: 402.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.64
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumour activity against mouse BaF3 cells transfected with AXL implanted in C57BL/6J mouse assessed as reduction in AXL phosphorylation at 30 to 100 mg/kg, po bid for 6 days western blot analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4857737
- Molecule type: Unknown
- Molecular weight: 579.75
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.54
- LogP: 4.35
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## 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: Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cc4)n3c2)o1
- Properties:
- ChEMBL ID: CHEMBL4879190
- Molecule type: Unknown
- Molecular weight: 561.69
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.41
- LogP: 5.47
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of pET3a-His-tagged DJ1 (unknown origin) expressed in Escherichia coli BL21 assessed as decrease in esterase activity using DiFMUAc as substrate
- Assay organism: Homo sapiens
- Target name: Parkinson disease protein 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)N(CCc2ccccc2)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL5172713
- Molecular weight: 269.28
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 118; units nM; pChEMBL 6.93

## Query Molecule B
- Canonical SMILES: O=C1N(CCc2ccccc2)c2ccc(F)cc2C1(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL5198428
- Molecular weight: 324.18
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Swiss albino mouse assessed as tremor at 1000 mg/kg, ip administered as single dose measured after 4 hrs
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C1CCCCC1C1CC(=O)N(Cc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4746020
- Molecule type: Unknown
- Molecular weight: 285.34
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.45
- LogP: 2.32
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.8

## 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: Cc1ccc(C(=O)CC2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4754218
- Molecule type: Unknown
- Molecular weight: 386.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 114.61
- LogP: 1.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NAFLD activity in wild type C57BL/6 mouse assessed as effect on triglyceride level in serum at 20 mg/kg, po measured for 12 week
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630422
- Molecular weight: 308.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.85

## 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: COC(=O)c1c(N)sc(C(=O)Nc2ccc(O)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630832
- Molecular weight: 306.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole)
- Assay cell type: HEK293
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL608
- Preferred name: PROBUCOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 516.86
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 40.46
- LogP: 9.91
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.31

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
- Properties:
- ChEMBL ID: CHEMBL1117
- Preferred name: IDARUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 497.5
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 176.61
- LogP: 1.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebellum
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(=O)Nc2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL470846
- Molecule type: Small molecule
- Molecular weight: 566.88
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.84
- LogP: 8.1
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.66; units nM; pChEMBL 8.78

## Query Molecule B
- Canonical SMILES: CCCNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL524676
- Molecule type: Small molecule
- Molecular weight: 532.86
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.84
- LogP: 6.99
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human LMNB1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Lamin-B1
- 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 = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 13849.42; units nM; pChEMBL 4.86

## 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: 6.38