jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for FAK kinase domain
- Target name: Focal adhesion kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL475251
- Preferred name: R-406
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.75
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

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

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1287853
- Preferred name: FEDRATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 524.69
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 108.48
- LogP: 4.82
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PRL2 (unknown origin) using DiFMUP as fluorogenic phosphate substrate assessed as DiFMUP dephosphorylation
- Assay organism: Homo sapiens
- Target name: Protein tyrosine phosphatase type IVA 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3393148
- Molecule type: Small molecule
- Molecular weight: 338.16
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.55
- LogP: 2.8
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31400; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C(\C#N)C(=O)OC(C)C)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL3393149
- Molecule type: Small molecule
- Molecular weight: 340.17
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.55
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tolerability of compound upto 2000 mg/kg
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(CO)CCCCC(=O)CCCCC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL186279
- Molecule type: Small molecule
- Molecular weight: 286.46
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.71
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- 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: CC(C)(CO)CCCCOCCCCC(C)(C)CO
- Properties:
- ChEMBL ID: CHEMBL184735
- Molecule type: Small molecule
- Molecular weight: 274.44
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 3.38
- Rotatable bonds: 12
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL277805
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 199; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL3970532
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 84.22
- LogP: 3.51
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Potentiation of CFTR W1282X mutant (unknown origin) expressed in rat FRT cells
- Assay organism: Homo sapiens
- Assay cell type: FRT
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCn1cc(S(=O)(=O)Nc2ccc(CC)cc2)c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL5270290
- Molecular weight: 371.51
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 4.59
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCc1ccc(NS(=O)(=O)c2cn(Cc3ccccn3)c3ncccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL5288577
- Molecular weight: 392.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.88
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha3/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)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(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3104238
- Molecule type: Protein
- Molecular weight: 1981.3
- Heavy atoms: 135
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 31
- TPSA: 835.05
- LogP: -11.2
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74.2; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3104236
- Molecule type: Protein
- Molecular weight: 1609.82
- Heavy atoms: 109
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 27
- TPSA: 703.68
- LogP: -11.34
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Pancreatic elastase
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL174276
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.23
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.63

## 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; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c1c(=O)oc(=O)[nH]c1n2Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL354406
- Molecule type: Small molecule
- Molecular weight: 323.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 90.12
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SR-141716 from human wild type CB1R expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
- Properties:
- ChEMBL ID: CHEMBL220360
- Preferred name: TARANABANT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 515.96
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.01
- LogP: 6.31
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.09; units nM; pChEMBL 10.03

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
- Properties:
- ChEMBL ID: CHEMBL285932
- Molecule type: Small molecule
- Molecular weight: 555.25
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 9.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase up to 250 uM by HEK-blue reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccccc1-c1nc2ccccn2c1NC1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL1807328
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.56
- LogP: 4.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## 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: Nc1nccn2c(NC3CCCCC3)c(-c3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL2177888
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.24
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## 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 coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 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: 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

## 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=[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

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in intracellular GSH levels at 10mM expressed in SW80 cell line
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOC(=O)C1(C)C=CC=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL203899
- Molecule type: Small molecule
- Molecular weight: 183.21
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.37
- LogP: 0.85
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.37

## 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)OC(=O)C1(C)C=CC=[N+]1[O-]
- Properties:
- ChEMBL ID: CHEMBL203712
- Molecule type: Small molecule
- Molecular weight: 183.21
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 52.37
- LogP: 0.85
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant BACE-1 expressed in Escherichia coli using panvera peptide as a substrate incubated for 1 hr by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)cc(O)c4)c3C(C1)C2
- Properties:
- ChEMBL ID: CHEMBL4859103
- Molecule type: Unknown
- Molecular weight: 562.15
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.48
- LogP: 7.87
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2710; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL164
- Preferred name: MYRICETIN
- Molecule type: Small molecule
- Molecular weight: 318.24
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 151.59
- LogP: 1.69
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
- Assay organism: Candida albicans
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3234321
- Molecule type: Small molecule
- Molecular weight: 342.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1
- Properties:
- ChEMBL ID: CHEMBL3234324
- Molecule type: Small molecule
- Molecular weight: 344.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 103.6
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human L02 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1164920
- Preferred name: ORIDONIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 364.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.22
- LogP: 0.38
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25010; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23C(=O)OC[C@]4(C=CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)/C=C/c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5435995
- Molecular weight: 475.54
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.63
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate measured after 15 mins by fluorimetry assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2ccccc2c1OCCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL4563988
- Molecule type: Unknown
- Molecular weight: 359.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 3.85
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL164868
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.64
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.8