jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity against Opioid receptor kappa 1 was determined by measuring the inhibition of [3H]bremazocine binding to guinea pig cerebellar membranes
- Assay organism: Cavia porcellus
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL384584
- Molecule type: Protein
- Molecular weight: 1362.65
- Heavy atoms: 97
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 17
- TPSA: 584.98
- LogP: -4.41
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.03; units nM; pChEMBL 10.52

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267215
- Molecule type: Protein
- Molecular weight: 1542.9
- Heavy atoms: 111
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 17
- TPSA: 562.2
- LogP: -0.67
- Rotatable bonds: 49
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDK1 mediated cAKT2 phosphorylation by AKT2 activation assay
- Assay organism: Homo sapiens
- Target name: 3-phosphoinositide-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)/C(=C(\c1ccccc1)c1ccc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL267837
- Molecule type: Small molecule
- Molecular weight: 365.41
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 105.05
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL233373
- Molecule type: Small molecule
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.89
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]FPP incorporation into recombinant Ha-Ras by bovine brain farnesyltransferase
- Assay organism: Bos taurus
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)c1cccc(CN(Cc2ccc(C#N)cc2)Cc2c[nH]cn2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL292568
- Molecule type: Small molecule
- Molecular weight: 477.59
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.11
- LogP: 3.42
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## 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: CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)Cc2c[nH]cn2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL59465
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 127
- LogP: 2.27
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(NC(=O)C2(c3c[nH]c(-c4ccccc4)n3)CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4640356
- Molecule type: Unknown
- Molecular weight: 390.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 107.11
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4636734
- Molecule type: Unknown
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cardiotoxicity in albino Wistar rat assessed as change in serum PGI2 level at 100 mg/kg, po administered for 2 weeks and measured on day 15 by ELISA
- Assay organism: Rattus norvegicus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4783386
- Molecule type: Unknown
- Molecular weight: 501.49
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 119.11
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.36

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

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

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: RuvB-like 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
- Properties:
- ChEMBL ID: CHEMBL1232461
- Preferred name: MOLIBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.4
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 71; units nM; pChEMBL 7.15

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant AChE-induced amyloid beta aggregation by thioflavin T fluorescence method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
- Properties:
- ChEMBL ID: CHEMBL259523
- Molecule type: Small molecule
- Molecular weight: 576.91
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 46.94
- LogP: 9.19
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL345124
- Preferred name: PROPIDIUM
- Molecule type: Small molecule
- Molecular weight: 668.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.92
- LogP: -1
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL359744
- Preferred name: DOXORUBICIN HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 579.99
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0.42
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2260; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OCc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL1642956
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 main protease incubated for 30 mins by FRET based assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2311694
- Molecule type: Small molecule
- Molecular weight: 433.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.44
- LogP: 5.27
- Rotatable bonds: 5
- 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 = 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 10960; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)C(Cl)Cl)c1ccc(-c2ccccc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5173559
- Molecular weight: 518.44
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 6.5
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]E2 as substrate after 6 hrs by HPLC analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: 17-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL2324690
- Molecule type: Small molecule
- Molecular weight: 337.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: COc1cccc(N(C)C(=O)c2ccc(-c3cccc(OC)c3F)s2)c1
- Properties:
- ChEMBL ID: CHEMBL2324360
- Molecule type: Small molecule
- Molecular weight: 371.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for the expression of luciferase activity in BAF3/TPO-Rluc cell line
- Assay organism: Homo sapiens
- Assay cell type: BAF-3/TPO-Rluc
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=S(=O)(O)c1ccc(N/C(S)=N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL333391
- Molecule type: Small molecule
- Molecular weight: 420.3
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.35
- LogP: 3.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## 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 EC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(N/C(S)=N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL120559
- Molecule type: Small molecule
- Molecular weight: 384.24
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 94.28
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against DSS-induced ulcerative colitis C57BL/6J mouse model assessed as increase in MIC-2 protein level in colon at 15 mg/kg, po administered for 8 days by Western blot analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4464558
- Molecule type: Unknown
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## 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=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CCC2=O
- Properties:
- ChEMBL ID: CHEMBL4531702
- Molecule type: Unknown
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 3.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SYNCRIP incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Heterogeneous nuclear ribonucleoprotein Q
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 22.5; units nM; pChEMBL 7.65

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NAMPT in human SH-SY5Y cells assessed as NAD depletion incubated for 16 hrs
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: Nicotinamide phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3753517
- Molecule type: Small molecule
- Molecular weight: 425.54
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.75
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: O=C(CCCCCc1cn(-c2ccccc2-c2ccccc2)nn1)NCCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL3752157
- Molecule type: Small molecule
- Molecular weight: 439.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis 08-0773 harboring gyrA Pro8Ala mutant gene assessed as microbial susceptibility by agar proportion method
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL31
- Preferred name: GATIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## 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: CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
- Properties:
- ChEMBL ID: CHEMBL4
- Preferred name: OFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 361.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 1.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1