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: Suid alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Suid alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3229485
- Molecule type: Small molecule
- Molecular weight: 242.24
- Heavy atoms: 17
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 137.61
- LogP: -2.44
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.39

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

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

## Query Molecule B
- Canonical SMILES: N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3229486
- Molecule type: Small molecule
- Molecular weight: 322.21
- Heavy atoms: 21
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 184.14
- LogP: -2.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of tubulin polymerization
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)Nc1ccc(-n2c3c(c4ccccc42)C(=O)CCC3)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL466673
- Molecule type: Small molecule
- Molecular weight: 353.81
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 77.12
- LogP: 4.29
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1640; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR L858R/T790M mutant-mediated Erk phosphorylation in human NCI-H1975 cells up to 500 nM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## 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: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1229592
- Molecule type: Small molecule
- Molecular weight: 494.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity on sigma 2 receptor using [3H]- DTG as radioligand
- Target name: Sigma 2 receptor
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CCCCC(=O)c1ccc2c(c1)sc(=O)n2CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL14900
- Molecule type: Small molecule
- Molecular weight: 306.43
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.31
- LogP: 3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4612; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL14876
- Molecule type: Small molecule
- Molecular weight: 318.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.31
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on Bcl-2 expression in human HeLa cells at 10 uM by immunoblot 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: C=C(C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1224728
- Preferred name: RHABDASTIN E
- Molecule type: Small molecule
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.28

## 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: C=C(C)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]1/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1224727
- Preferred name: RHABDASTIN D
- Molecule type: Small molecule
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 5.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by by inhibitor screening ELISA assay pair kit method
- Assay organism: Mus musculus
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5191038
- Molecular weight: 1640.78
- Heavy atoms: 118
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 22
- TPSA: 692.91
- LogP: -5.14
- Rotatable bonds: 46
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4281; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5184371
- Molecular weight: 1598.79
- Heavy atoms: 112
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 23
- TPSA: 665.76
- LogP: -6.28
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at CRF1 receptor in human IMR32 cells assessed as inhibition of CRF-induced intracellular cAMP accumulation after 30 mins by immunoassay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(c1c(OC)nn2c(-c3c(OC)cc(COCC)cc3OC)csc12)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL2179195
- Molecule type: Small molecule
- Molecular weight: 503.67
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 66.69
- LogP: 5.41
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.1; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12
- Properties:
- ChEMBL ID: CHEMBL309138
- Molecule type: Small molecule
- Molecular weight: 380.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.56
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human M4Beu assessed as inhibition of cell growth incubated for 48 hrs by resazurin reduction test
- Assay organism: Homo sapiens
- Assay cell type: M4Beu
- Target name: M4Beu cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC(=O)Nc2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4215715
- Molecule type: Small molecule
- Molecular weight: 728.6
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 158.8
- LogP: 4.97
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29000; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL500328
- Molecule type: Small molecule
- Molecular weight: 712.6
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 149.57
- LogP: 4.15
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in RE1/NRSE promoter regulated synapsin I mRNA expression in rat ST14A cells at 200 nM after 72 hrs by RT-PCR relative to control
- Assay organism: Rattus norvegicus
- Assay cell type: ST14A
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccn2c(-c3csc(Nc4ccc(N(C)C)cc4)n3)c(C)nc2c1
- Properties:
- ChEMBL ID: CHEMBL468756
- Molecule type: Small molecule
- Molecular weight: 363.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.46
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## 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: COc1ccc(Nc2nc(-c3c(C)nc4cc(C)ccn34)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL526691
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.45
- LogP: 4.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of recombinant Mycobacterium smegmatis trehalose synthase using DNPGlc as substrate by Dixon plot analysis
- Assay organism: Mycolicibacterium smegmatis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

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

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)C2[C@H](O)[C@@H](O)CN21
- Properties:
- ChEMBL ID: CHEMBL3787610
- Molecule type: Small molecule
- Molecular weight: 205.21
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.51
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Protein Serine/Threonine Kinase, PKA, Non-Selective Eurofins-Panlabs enzyme assay
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## 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; relation =; value 24; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL4098877
- Preferred name: MLi-2
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.16
- LogP: 3.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AbsAC1000_uM
- Label type: binary
- Binary semantics: activity
- Target name: HSP40, subfamily A, putative
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Cl)cc4)CC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1400906
- Molecule type: Small molecule
- Molecular weight: 456.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.15
- LogP: 3.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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 AbsAC1000_uM; relation =; value 6.57; units uM; comment active

## Query Molecule B
- Canonical SMILES: CCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1585499
- Molecule type: Small molecule
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## 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: Inhibition of Dihydrofolate reductase of rat liver
- Assay organism: Rattus norvegicus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
- Properties:
- ChEMBL ID: CHEMBL17383
- Molecule type: Small molecule
- Molecular weight: 428.41
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 206.69
- LogP: 1.05
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL284960
- Molecule type: Small molecule
- Molecular weight: 355.4
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.66
- LogP: 1.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase Lys103Asn mutant-associated RNA-dependent DNA polymerase activity after 30 mins
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
- Properties:
- ChEMBL ID: CHEMBL3409201
- Molecule type: Small molecule
- Molecular weight: 396.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.38
- LogP: 5.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18800; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of sodium 5-(3-(8-(3-carboxy-N-hydroxyacrylamido)octyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate from Naegleria Tet-1 incubated for 20 mins followed by sodium 5-(3-(8-(3-carboxy-N-hydroxyacrylamido)octyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate addition and further incubated 4 hrs and measured upto 20 hrs by competition fluorescence polarization assay
- Assay organism: Naegleria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccnc(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL316034
- Molecule type: Small molecule
- Molecular weight: 167.12
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 0.48
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=C(O)CNC(=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL90852
- Preferred name: N-OXALYLGLYCINE
- Molecule type: Small molecule
- Molecular weight: 147.09
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 103.7
- LogP: -1.73
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.31