jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Adrenergic receptor alpha-2
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(O)(C#CC1(OC)CN2CCC1CC2)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL200416
- Molecule type: Small molecule
- Molecular weight: 327.47
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.84

## 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: COc1ccc(-c2ccn(-c3ccc(C(=O)O)c(O)c3)c2-c2ccc(C(N)=O)cc2C)cc1
- Properties:
- ChEMBL ID: CHEMBL1784685
- Molecule type: Small molecule
- Molecular weight: 442.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 114.78
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Haemophilus influenzae recombinant DapE by competitive binding assay
- Assay organism: Haemophilus influenzae
- Target name: Succinyl-diaminopimelate desuccinylase
- Target type: SINGLE PROTEIN
- Target organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)

## Reference Molecule A
- Canonical SMILES: OB(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL21485
- Preferred name: PHENYLBORONIC ACID
- Molecule type: Small molecule
- Molecular weight: 121.93
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: -0.63
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 56900; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC(C)(S)[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL207222
- Molecule type: Small molecule
- Molecular weight: 149.22
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 0.11
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)OC)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4066973
- Molecule type: Small molecule
- Molecular weight: 459.92
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 122.39
- LogP: 1.44
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL370805
- Preferred name: COCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against cisplatin resistant human A549 cells assessed as reduction in cell growth after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nnc3n2N=C(c2ccc(C)cc2)CS3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4754620
- Molecule type: Unknown
- Molecular weight: 396.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 70.76
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## 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 3948; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: COc1ccc(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4800087
- Molecule type: Unknown
- Molecular weight: 412.47
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 79.99
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against sialidase of influenza B
- Assay organism: Influenza B virus
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)[C@@H]2CC[C@@]1(C(=O)OC)[C@H]2O
- Properties:
- ChEMBL ID: CHEMBL345872
- Molecule type: Small molecule
- Molecular weight: 312.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.06
- LogP: 1.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83000; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL96712
- Preferred name: NEU5AC2EN
- Molecule type: Small molecule
- Molecular weight: 291.26
- Heavy atoms: 20
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 156.55
- LogP: -3.07
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234577
- Molecule type: Small molecule
- Molecular weight: 473.5
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.39
- LogP: 2.06
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3234571
- Molecule type: Small molecule
- Molecular weight: 502.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.28
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal 6xHis tagged human Hsp70 expressed in Escherichia coli BL21 (DE3)/FAM-labeled BimBH3 peptide (unknown origin) protein protein interaction incubated for 10 mins by fluorescence polarization assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCNC1=C(C#N)C(=O)c2cccc3c(SC4CCCCC4)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL5397919
- Molecular weight: 433.62
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.13
- LogP: 5.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cc1cc(Oc2ccc(-c3cc(O)c(C#N)c(NCCN4CCCCC4)c3)cc2)cc(C)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5555840
- Molecular weight: 476.02
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.52
- LogP: 6.89
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity for Alpha-1 adrenergic receptor was measured as inhibition of phenylephrine-reduced contractions in isolated Sprague-Dawley rat anacoccygeal muscles
- Assay organism: Rattus norvegicus
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2CCN(CCNC(=O)c3cccnc3)CC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL194105
- Molecule type: Small molecule
- Molecular weight: 338.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 2.25
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1148.15; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: Cc1ccc(N2CCN(CCNC(=O)c3ccncc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL191026
- Molecule type: Small molecule
- Molecular weight: 324.43
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 1.94
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration required for stimulation of vascular contraction tested in vitro using carotid arteries of New Zealand white rabbits
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL409171
- Molecule type: Protein
- Molecular weight: 2449.87
- Heavy atoms: 168
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 36
- TPSA: 908.63
- LogP: -5.75
- Rotatable bonds: 45
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 182; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL437472
- Preferred name: ENDOTHELIN
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 2491.95
- Heavy atoms: 171
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 36
- TPSA: 908.63
- LogP: -4.72
- Rotatable bonds: 47
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 9.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at PqsR in wild-type Pseudomonas aeruginosa PAO1-L
- Assay organism: Pseudomonas aeruginosa
- Target name: Transcriptional regulator MvfR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa PA14

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCc1nc2cc(F)ccc2c(=O)n1N
- Properties:
- ChEMBL ID: CHEMBL4521273
- Molecule type: Unknown
- Molecular weight: 305.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 3.54
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCCCCCCCCc1nc2cc(F)c(F)cc2c(=O)n1N
- Properties:
- ChEMBL ID: CHEMBL4513689
- Molecule type: Unknown
- Molecular weight: 323.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.91
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RNF4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase RNF4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Oc2ccc(N(Cc3ccccc3)C(=O)CCl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5274740
- Molecular weight: 381.86
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 5.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCOc1ccc(Oc3ccc(N(Cc4ccccc4)C(=O)CCl)cc3)cc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5274757
- Molecular weight: 821.83
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.94
- LogP: 9.73
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of porcine kidney leucyl aminopeptidase
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](N)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL288165
- Molecule type: Small molecule
- Molecular weight: 167.15
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: 0.49
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: N[C@@H](C1CCCCC1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1673067
- Molecule type: Small molecule
- Molecular weight: 193.18
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 83.55
- LogP: 1.03
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Huntingtin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1ccc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL493325
- Molecule type: Small molecule
- Molecular weight: 427.3
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 50.72
- LogP: 3.44
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.64

## 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: Clc1ccc(CCNc2ncnc3ccc(Br)cc23)cc1
- Properties:
- ChEMBL ID: CHEMBL153733
- Molecule type: Small molecule
- Molecular weight: 362.66
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 4.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic functional bioactivity against delta-receptor from mouse vas deferens(MVD).
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL423028
- Molecule type: Small molecule
- Molecular weight: 381.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.66
- LogP: 1.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## 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 EC50; relation =; value 21200; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
- Properties:
- ChEMBL ID: CHEMBL344984
- Molecule type: Small molecule
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.76
- LogP: 1.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HeLa cells assessed as increase in cleaved caspase 3 protein expression at 25 uM after 12 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Cl)c2nc(S)n(Cc3ccc(Cl)c(Cl)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4864922
- Molecule type: Unknown
- Molecular weight: 360.66
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.62
- LogP: 3.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.54

## 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: Nc1nc(Cl)c2c(n1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2
- Properties:
- ChEMBL ID: CHEMBL4866958
- Molecule type: Unknown
- Molecular weight: 343.6
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.11
- LogP: 3.11
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1