jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ratio EC50
- Label type: binary
- Binary semantics: activity
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(-c2cnc([C@](C)(N)COP(=O)(O)O)[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2021561
- Molecule type: Small molecule
- Molecular weight: 637.51
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 196.06
- LogP: 5.53
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.1

## 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 Ratio EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(-c2noc(C(C)(N)COP(=O)(O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL564231
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131.7
- LogP: 3.92
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Bacterial Biotransformation
- Label type: binary
- Binary semantics: metabolized
- Assay description: The drug is tested on Z-010 corresponding to metagenome with ENA study accession number: PRJEB37062 and ENA sample accession number: ERS12561810 for biotransformation under anaerobic condition. The drug concentrations were measured over 9 timepoints collected between 0 and 24 hours of incubation by liquid-chromatography-coupled mass spectrometry (LC–MS)
- Assay organism: metagenome
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL914
- Preferred name: FEXOFENADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type Bacterial Biotransformation; text Compound NOT metabolized; comment No Biotransformation Occurred For Drug Fexofenadine, Within Community, Z-010.

## Query Molecule B
- Canonical SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
- Properties:
- ChEMBL ID: CHEMBL659
- Preferred name: GALANTAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 287.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human immunodeficiency virus type 1 (JRCSF ISOLATE) pseudotyped virus expressed in human U87 cells after 48 hrs by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U-87MG ATCC
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CC4CN(C(=O)c5ccccc5)CC4C3)c12
- Properties:
- ChEMBL ID: CHEMBL3353049
- Molecule type: Small molecule
- Molecular weight: 452.9
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.6
- LogP: 2.64
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## 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 980; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CC4CN(C(=O)C5=CCCCC5)CC4C3)c12
- Properties:
- ChEMBL ID: CHEMBL3353052
- Molecule type: Small molecule
- Molecular weight: 503.56
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 126.31
- LogP: 2.06
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR40 measured after 60 mins by IP1-HTRF assay
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(Cl)c(-c2ccc(OCCCC(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3924759
- Molecule type: Small molecule
- Molecular weight: 334.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1126; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: O=C(O)CCc1cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2o1
- Properties:
- ChEMBL ID: CHEMBL3952316
- Molecule type: Small molecule
- Molecular weight: 350.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.67
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human gamma-secretase using SH-SY5Y cells.
- Assay cell type: SH-SY5Y
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(NC(=O)CCc2ccc(Cl)c(Cl)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL52512
- Molecule type: Small molecule
- Molecular weight: 509.39
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 104.86
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.53

## 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: CN1C(=O)[C@@H](NC(=O)[C@H](Cc2ccc(F)c(F)c2)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL418090
- Molecule type: Small molecule
- Molecular weight: 527.55
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 5.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human alpha9/alpha10 nACHR (1:1) expressed in Xenopus laevis oocyte assessed as inhibition of ACh induced channel current measured for 2 to 5 days at -80 mV holding potential by two electrode voltage clamp method
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha9/alpha10
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ncc[nH]3)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ncc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4228783
- Molecule type: Unknown
- Molecular weight: 1652.89
- Heavy atoms: 112
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 28
- TPSA: 692.26
- LogP: -10.42
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

## 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 22200; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4229033
- Molecule type: Unknown
- Molecular weight: 1807.01
- Heavy atoms: 123
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 29
- TPSA: 774.06
- LogP: -9.59
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RNA pol2 CTD phosphorylation in human NCI-H322 cells at 1 uM after 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H322
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCc1cn(Cc2cccc(F)c2)c2ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL1775150
- Molecule type: Small molecule
- Molecular weight: 289.74
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.16
- LogP: 3.97
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## 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: OCc1cn(Cc2cccc(Cl)c2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1775135
- Molecule type: Small molecule
- Molecular weight: 271.75
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 25.16
- LogP: 3.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
- Properties:
- ChEMBL ID: CHEMBL556
- Preferred name: DEFEROXAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.69
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 205.84
- LogP: 0.92
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.06

## 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 EC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2c3ccccc3cc3ccccc23)cc1O
- Properties:
- ChEMBL ID: CHEMBL5401317
- Molecular weight: 286.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.07
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against EGFR cytoplasmic sequence expressed in Sf9 cells
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
- Properties:
- ChEMBL ID: CHEMBL193368
- Molecule type: Small molecule
- Molecular weight: 520.6
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.16
- LogP: 4.88
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
- Properties:
- ChEMBL ID: CHEMBL412367
- Molecule type: Small molecule
- Molecular weight: 521.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 116.19
- LogP: 4.88
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1090096
- Molecule type: Small molecule
- Molecular weight: 411.86
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 4.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL1090759
- Molecule type: Small molecule
- Molecular weight: 479.85
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Muscarinic acetylcholine receptors; M2 & M3
- Target type: SELECTIVITY GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(c2cnn(C)n2)C1
- Properties:
- ChEMBL ID: CHEMBL129886
- Molecule type: Small molecule
- Molecular weight: 178.24
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 0.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CCN1C(=O)CC2(CCN(C)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL273308
- Molecule type: Small molecule
- Molecular weight: 210.28
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.62
- LogP: 0.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: Lysine-specific demethylase 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)nc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL6703
- Molecule type: Small molecule
- Molecular weight: 175.19
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.35
- LogP: 1.95
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 35481.3; units nM; pChEMBL 4.45; comment Inconclusive

## Query Molecule B
- Canonical SMILES: OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL936
- Preferred name: DIPHENIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 309.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of AC011043.1 gene in human MOLM-13 cells by RNA-sequencing analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM-13
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCC(C)C)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL5198951
- Molecular weight: 771.02
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 177.42
- LogP: 4.74
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## 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: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL3414626
- Preferred name: PINOMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 562.72
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.23
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)CN[C@@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
- Properties:
- ChEMBL ID: CHEMBL4167058
- Molecule type: Small molecule
- Molecular weight: 419.62
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 43.43
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1nc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4161613
- Molecule type: Small molecule
- Molecular weight: 404.56
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 60.08
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of innate immune response in human HCT-116 cells assessed as upregulation of IRF1 gene expression at 10 to 500 nM incubated for 6 to 48 hrs by RNA analysis
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL5414455
- Molecular weight: 496.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## 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: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL307794
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1