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 Streptococcus sobrinus glycosyl transferase
- Assay organism: Streptococcus sobrinus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)c(O)cc2c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL349707
- Molecule type: Small molecule
- Molecular weight: 552.44
- Heavy atoms: 40
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 13
- TPSA: 234.67
- LogP: 2.45
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL297453
- Preferred name: EPIGALOCATECHIN GALLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against porcine kidney amine oxidase
- Assay organism: Sus scrofa
- Target name: Amine oxidase [copper-containing] 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL87563
- Preferred name: GABEXATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 321.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 114.5
- LogP: 1.81
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
- Properties:
- ChEMBL ID: CHEMBL945
- Preferred name: AMILORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.63
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 156.79
- LogP: -1.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Insecticidal activity against adult female Bemisia tabaci (sweet potato whitefly) in compound treated cucumber leaves assessed as laid eggs at LC25 concentration at 25 +/- 1 degC, 70 +/- 5% RH after 48 hr
- Assay organism: Bemisia tabaci
- Target name: Bemisia tabaci
- Target type: ORGANISM
- Target organism: Bemisia tabaci

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL406819
- Preferred name: IMIDACLOPRID
- Molecule type: Small molecule
- Molecular weight: 255.66
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 83.66
- LogP: 0.69
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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: CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1891512
- Preferred name: BUPROFEZIN
- Molecule type: Small molecule
- Molecular weight: 305.45
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.91
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells assessed as growth inhibition after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+](C)CC2.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2153158
- Preferred name: TSITSIKAMMAMINE C TRIFLUROACETATE
- Molecule type: Small molecule
- Molecular weight: 445.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.16
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: Cn1cc2c3c1C(=O)C(NCCc1ccc(O)cc1)=CC3=NCC2.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL452506
- Preferred name: MAKALUVAMINE K TFA SALT
- Molecule type: Small molecule
- Molecular weight: 435.4
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 103.92
- LogP: 2.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
- Assay organism: Escherichia coli
- Target name: GroEL/GroES
- Target type: PROTEIN COMPLEX
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4161583
- Molecule type: Small molecule
- Molecular weight: 625.49
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 161.51
- LogP: 6.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4168415
- Molecule type: Small molecule
- Molecular weight: 575.09
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.39
- LogP: 5.27
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 reverse transcriptase (HIV-1 RT)
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCc1cc(NCc2c[nH]c3ccccc23)c(O)nc1C
- Properties:
- ChEMBL ID: CHEMBL340255
- Molecule type: Small molecule
- Molecular weight: 281.36
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.94
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22387.21; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: CCc1cc(NCc2cnc3ccccc3c2)c(O)nc1C
- Properties:
- ChEMBL ID: CHEMBL125510
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Max CF response
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inotropic activity in canine model by intravenous administration (Inactive)
- Assay organism: Canis lupus familiaris
- Target name: Canis familiaris
- Target type: ORGANISM
- Target organism: Canis lupus familiaris

## Reference Molecule A
- Canonical SMILES: Br.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)O)C(N)=N2)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL67246
- Molecule type: Small molecule
- Molecular weight: 483.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.46
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.55

## 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 Max CF response; comment Not Active

## Query Molecule B
- Canonical SMILES: Br.CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC(C)(C)C)C(N)=N2)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL66995
- Molecule type: Small molecule
- Molecular weight: 539.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.46
- LogP: 4.32
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant rat MGL C201A/C208A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
- Assay organism: Rattus norvegicus
- Assay cell type: HeLa
- Target name: Monoglyceride lipase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2sn1NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4463191
- Molecule type: Unknown
- Molecular weight: 256.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.03
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 782; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: O=c1c2ccccc2sn1NCCCCCCNn1sc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL4448448
- Molecule type: Unknown
- Molecular weight: 414.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 68.06
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
- Assay organism: Rattus norvegicus
- Assay tissue: Frontal cortex
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
- Properties:
- ChEMBL ID: CHEMBL559437
- Molecule type: Small molecule
- Molecular weight: 377.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.38
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.26; units nM; pChEMBL 9.59

## Query Molecule B
- Canonical SMILES: COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(OCCF)cc2Cl)c1=O
- Properties:
- ChEMBL ID: CHEMBL2165199
- Molecule type: Small molecule
- Molecular weight: 454.71
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.61
- LogP: 4.13
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
- 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)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## 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: Cn1cc(-c2cncc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
- Properties:
- ChEMBL ID: CHEMBL4101904
- Molecule type: Small molecule
- Molecular weight: 636.76
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 120.99
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of forskolin-induced response pre-incubated for 45 mins under constant violet light conditions by FRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(/N=N/c2ccccc2OC[C@@H](O)CNC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4633760
- Molecule type: Unknown
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.31
- LogP: 3.8
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## 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: CC(=O)Nc1ccc(/N=N/c2cccc(OC[C@@H](O)CNC(C)C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4634403
- Molecule type: Unknown
- Molecular weight: 370.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 95.31
- LogP: 3.8
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH7 cells after 72 hrs by luciferase reporter gene assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2043027
- Molecule type: Small molecule
- Molecular weight: 590.75
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.95
- LogP: 4.92
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: CN1CCOCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC(=Cc2cc(Cl)ccc2-4)C1=O
- Properties:
- ChEMBL ID: CHEMBL2043033
- Molecule type: Small molecule
- Molecular weight: 611.16
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.95
- LogP: 4.8
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with human Huh-7 cells assessed as histopathological change in kidney at 10 mg/kg, ip qd for 11 days and measured after 12 days by hematoxylin and eosin staining based assay
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc(F)cc(F)c2N(c2cccc(F)c2)C31
- Properties:
- ChEMBL ID: CHEMBL5187355
- Molecular weight: 477.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.64
- LogP: 5.36
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at ERbeta (unknown origin) expressed in human U2OS cells at 0.1 to 1 uM measured after 21 hrs by dual luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761289
- Molecule type: Unknown
- Molecular weight: 720.95
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 10.37
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.08

## 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: CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4755319
- Molecule type: Unknown
- Molecular weight: 807.05
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 98.66
- LogP: 11.97
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0