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 SOS1 in human HeLa cells assessed as reduction in RAS activation pretreated for 30 mins followed by EGF stimulation for 3 mins by G-LISA analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Son of sevenless homolog 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(C)nc(NC(C)c3ccc(-c4cnc5n4CCC5)s3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5687032
- Molecular weight: 435.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.09
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5340; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL5560695
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against rat C6 cells assessed as inhibition of cell proliferation measured after 72 hrs by CCK8 assay
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: C6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCCN1CCN(c2ccc(N)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5198901
- Molecular weight: 518.62
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.05
- LogP: 3.11
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: COCCN1CCN(c2cc(C)ccc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5183886
- Molecular weight: 517.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.03
- LogP: 3.84
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MED50
- Label type: binary
- Binary semantics: activity
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CNC(=O)c1ccccc1)NN1C(=O)CSC1c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3357330
- Molecule type: Small molecule
- Molecular weight: 394.46
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 94.3
- LogP: 2.2
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.62

## 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 MED50; comment Not Active
- type MED50; comment Not Active
- type MED50; comment Not Active

## Query Molecule B
- Canonical SMILES: Cl.O=C1CCCC(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL543018
- Molecule type: Small molecule
- Molecular weight: 422.98
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 56.75
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of autophagy in human HeLa cells assessed as induction of LC3-I protein accumulation at 4 uM incubated for 24 hrs by immunoblotting method
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3603853
- Molecule type: Small molecule
- Molecular weight: 549.42
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.28
- LogP: 3.78
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL577784
- Preferred name: BX-795
- Molecule type: Small molecule
- Molecular weight: 591.48
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.28
- LogP: 4.75
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus KCTC 1621 assessed as disruption of cellular structure at 3 x MIC after 1 hr by transmission electron microscopic analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCn1c[n+](CCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2426400
- Molecule type: Protein
- Molecular weight: 663.94
- Heavy atoms: 47
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 6
- TPSA: 259.92
- LogP: 0.57
- Rotatable bonds: 27
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.75
- QED: 0.03

## 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: CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2426405
- Molecule type: Small molecule
- Molecular weight: 748.1
- Heavy atoms: 53
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 6
- TPSA: 259.92
- LogP: 2.91
- Rotatable bonds: 33
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.79
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RANKL-induced NFATc1 mRNA expression in mouse BMDM cells at 10 uM preincubated with cells followed by RANKL addition measured after 2 days by real-time PCR analysis
- Assay organism: Mus musculus
- Assay cell type: BMDM
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1CC(=O)c1c(OC)c(C)cc(O)c1C(=O)c1c(OC)cccc1OC
- Properties:
- ChEMBL ID: CHEMBL3577209
- Molecule type: Small molecule
- Molecular weight: 644.67
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 147.05
- LogP: 5.65
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.17

## 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: COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C1=C(c2c(OC)cccc2OC)c2c(O)cc(C)c(OC)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL3577208
- Molecule type: Small molecule
- Molecular weight: 626.66
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.98
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant VEGFR2 using biotinylated poly-GluTyr (4:1) as susbtrate measured for 1 hr by ELISA method
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C(=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(=O)NNc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5523643
- Molecular weight: 511.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 163.77
- LogP: 2.37
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(NN=C3C(=O)NNC3=O)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5542951
- Molecular weight: 364.34
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 154.79
- LogP: -0.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells after 72 hrs by CellTiter96 AQueous one solution assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C=CCC[C@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCCNC(=N)N)CCCNC(=N)N)[C@@]5(CCC[C@H](C)O5)NC(=N2)N34)O1
- Properties:
- ChEMBL ID: CHEMBL4126477
- Molecule type: Small molecule
- Molecular weight: 869.25
- Heavy atoms: 62
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 216.5
- LogP: 6.89
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 850; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C=CCC[C@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC5=NCCCN5CC(O)CCN)[C@@]5(CCC[C@H](C)O5)NC(=N2)N34)O1
- Properties:
- ChEMBL ID: CHEMBL4125883
- Molecule type: Small molecule
- Molecular weight: 783.16
- Heavy atoms: 56
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 134.24
- LogP: 7.74
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Target name: Solute carrier organic anion transporter family member 1A4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL314691
- Preferred name: BQ-123
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 610.71
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 189.8
- LogP: 0.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL453904
- Preferred name: SULFOBROMOPHTHALEIN SODIUM
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 838
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 181.16
- LogP: -1.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.1

## 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: Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 33342 staining-based assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(-c2ccc(C(=O)OC)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4455065
- Molecule type: Unknown
- Molecular weight: 285.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.32
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.79

## 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 IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human extracellular domain deleted TRKA G667C mutant expressed in mouse NIH3T3 cells assessed as reduction in TRKA phosphorylation incubated for 1 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
- Properties:
- ChEMBL ID: CHEMBL1414703
- Molecule type: Small molecule
- Molecular weight: 527.6
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 113.3
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3942; units nM; pChEMBL 5.4; comment Active

## Query Molecule B
- Canonical SMILES: N#C/C(=C/c1ccccc1)C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1521214
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 52.89
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of STAT3 activation in human THP1 cells assessed as reduction in LPS-induced phosphorylated STAT3 expression at 0.5 uM cotreated with 0.5 uM berberine incubated for 1 hr followed by LPS challenge and measured after 4 to 6 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Signal transducer and activator of transcription 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL12089
- Preferred name: BERBERINE CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 371.82
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 0.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL544665
- Preferred name: FINGOLIMOD HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 343.94
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.63
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HepG2 cells assessed as increase in cleaved PARP level at 60 uM after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CO)CCOc1ccc(/C=C/C=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4078630
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.3
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## 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: C/C(=C\COc1ccc(/C=C/C=O)cc1)CO
- Properties:
- ChEMBL ID: CHEMBL4096645
- Molecule type: Small molecule
- Molecular weight: 232.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.22
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: mortality
- Label type: binary
- Binary semantics: activity
- Target name: Tetranychus urticae
- Target type: ORGANISM
- Target organism: Tetranychus urticae

## Reference Molecule A
- Canonical SMILES: Cn1nc(-c2c(F)cccc2F)nc1-c1ccc(-c2ccc(F)c(F)c2)s1
- Properties:
- ChEMBL ID: CHEMBL2251890
- Molecule type: Small molecule
- Molecular weight: 389.38
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.71
- LogP: 5.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 mortality; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL2251766
- Molecule type: Small molecule
- Molecular weight: 383.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.71
- LogP: 5.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0