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 PC3 cells assessed as growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2347053
- Molecule type: Small molecule
- Molecular weight: 332.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.92
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9320; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1778710
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5-HT2B receptor at 0.1 nM to 10 uM by FLIPR assay
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL1642851
- Molecule type: Small molecule
- Molecular weight: 442.97
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## 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: Cl.O=S(=O)(c1ccc2ccccc2c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL1642889
- Molecule type: Small molecule
- Molecular weight: 442.97
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.88
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-neuroinflammation in mouse BV2 cells assessed as inhibition of LPS-induced NO production preincubated for 1 hr followed by LPS addition measured after 24 hrs by Griess reagent based 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(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(C(F)(F)F)cc5)c4)no3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761660
- Molecule type: Unknown
- Molecular weight: 593.63
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.01
- LogP: 7.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8690; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2cc(-c3noc(-c4ccc(NS(=O)(=O)c5ccc(C(C)(C)C)cc5)cc4)n3)ccn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4757059
- Molecule type: Unknown
- Molecular weight: 555.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.24
- LogP: 6.65
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Anticonvulsant activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against maximal electroshock (MES) induced seizures in mice 30 minutes after ip administration of 100 mg/kg; A=Active
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)c2cccc(N)c2)c1
- Properties:
- ChEMBL ID: CHEMBL36691
- Molecule type: Small molecule
- Molecular weight: 226.28
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 2.83
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## 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 Anticonvulsant activity; comment Active

## Query Molecule B
- Canonical SMILES: Nc1cccc(C(=O)Nc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL39258
- Molecule type: Small molecule
- Molecular weight: 212.25
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CRBN knock out human MV4-11 cells assessed as cell viability measured after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4Cl)c(N)n3)CC2)[C@@H]1N
- Properties:
- ChEMBL ID: CHEMBL4871539
- Molecule type: Unknown
- Molecular weight: 979.56
- Heavy atoms: 68
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 17
- TPSA: 271.76
- LogP: 3.37
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2630; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4060033
- Molecule type: Small molecule
- Molecular weight: 352.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 3.35
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1076555
- Molecule type: Small molecule
- Molecular weight: 302.79
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.15
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccccc1C(=O)Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1241831
- Molecule type: Small molecule
- Molecular weight: 464.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.52
- LogP: 6.35
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 20S immuno proteosome beta2i subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ccn(C/C=C/C(=O)NC3CCCCC3)c(=O)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5196430
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.56
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

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

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: COc1cc2ccn(C/C=C/C(=O)NCCCc3ccccc3)c(=O)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5172870
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.56
- LogP: 3.32
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DHBV DNA polymerase derived from infected duckling liver assessed as decrease in biotin-11-dUTP incorporation using poly (A)/oligo(dT)15 as template/primer after 1 hr by ELISA
- Assay organism: Duck hepatitis B virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL666
- Preferred name: FOSCARNET
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 126
- Heavy atoms: 7
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 94.83
- LogP: -0.16
- Rotatable bonds: 1
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## 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 6540; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(Cc2nc(SCc3ccc(C#N)cc3)[nH]c(=O)c2I)c1
- Properties:
- ChEMBL ID: CHEMBL3759077
- Molecule type: Small molecule
- Molecular weight: 487.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production by radioimmunoassay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
- Properties:
- ChEMBL ID: CHEMBL494905
- Molecule type: Small molecule
- Molecular weight: 431.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.6
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21300; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
- Properties:
- ChEMBL ID: CHEMBL622
- Preferred name: ETODOLAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 62.32
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NC2CCCC2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL455416
- Molecule type: Small molecule
- Molecular weight: 370.5
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.28
- LogP: 4.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NCC2CCCCC2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL455391
- Molecule type: Small molecule
- Molecular weight: 398.55
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.28
- LogP: 4.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of CYP450 in human liver microsomes prewarmed for 5 mins followed by incubation with testosterone substrate for 20 mins and later incubated with NADP+ for 5 to 15 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL5419090
- Molecular weight: 471.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.34
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## 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: COc1cc(-c2cnc3cc(N4CC(F)(F)C4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5440381
- Molecular weight: 470.4
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.1
- LogP: 3.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Voltage-dependent L-type calcium channel subunit alpha-1C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)NNC(=S)Nc2ccccc2)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4095935
- Molecule type: Small molecule
- Molecular weight: 526.58
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 154.94
- LogP: 2.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

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

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

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)N(CC/C(=N/N(C(C)=O)C(C)=O)OC(C)=O)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4073754
- Molecule type: Small molecule
- Molecular weight: 517.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 177.82
- LogP: 2.16
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human MMP14 at 10 uM after 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCCCN1CCC2(CC1)CCC(C(=O)Nc1ccccc1N)(S(=O)(=O)c1ccc(C(=O)c3ccccc3)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4162867
- Molecule type: Small molecule
- Molecular weight: 583.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.57
- LogP: 5.33
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

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

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

## Query Molecule B
- Canonical SMILES: CCCN1CCC2(CC1)CCC(C(=O)Nc1ccccc1N)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL4167409
- Molecule type: Small molecule
- Molecular weight: 631.72
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.96
- LogP: 6.79
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin) by ELISA
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N(C)CCN(C)C)cc4OC)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4129902
- Molecule type: Small molecule
- Molecular weight: 572.67
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.62
- LogP: 3.4
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 982; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL4125940
- Molecule type: Small molecule
- Molecular weight: 570.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 126.62
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Alternaria solani assessed as inhibition of mycelium growth after 1 week
- Assay organism: Alternaria solani
- Target name: Alternaria solani
- Target type: ORGANISM
- Target organism: Alternaria solani

## Reference Molecule A
- Canonical SMILES: Cn1c(COc2ccc3c(c2)OCO3)nc2cc([N+](=O)[O-])ccc21
- Properties:
- ChEMBL ID: CHEMBL2287785
- Molecule type: Small molecule
- Molecular weight: 327.3
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.65
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.54

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)n1c(CCl)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2287768
- Molecule type: Small molecule
- Molecular weight: 208.65
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0