jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasite activity against Plasmodium falciparum D6 assessed as growth inhibition incubated for 72 hrs by SYBR green fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N#Cc1cnc2ccc(-c3cccc(N4CCOCC4)c3)cc2c1Nc1ccc(OCc2ccccc2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3590278
- Molecule type: Small molecule
- Molecular weight: 547.06
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.41
- LogP: 7.59
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(-c2ccc3nncc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cc1)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3589447
- Molecule type: Small molecule
- Molecular weight: 587.1
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.65
- LogP: 6.29
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human muscarinic M2 receptor expressed in CHO-K9 cells incubated in dark measured after 60 mins by Hoechst H33342 dye based confocal plate reader assay
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4641726
- Molecule type: Unknown
- Molecular weight: 1413.61
- Heavy atoms: 98
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 280.65
- LogP: 10.8
- Rotatable bonds: 25
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 4.68; units nM; pChEMBL 8.33
- type Kd; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)cc(C(=O)NCCNC(=O)CCc4cn(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)cn4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4636899
- Molecule type: Unknown
- Molecular weight: 2311.52
- Heavy atoms: 163
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 22
- TPSA: 516.16
- LogP: 16.18
- Rotatable bonds: 45
- Ring count: 15
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein cereblon/EZH2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5178146
- Molecular weight: 969.2
- Heavy atoms: 71
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 193.56
- LogP: 6.4
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL5175736
- Molecular weight: 941.14
- Heavy atoms: 69
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 193.56
- LogP: 5.62
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Raf1 (unknown origin) pre-incubated for 30 mins by luciferase-luciferin-coupled chemiluminescence assay
- Assay organism: Homo sapiens
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3Cl)cc2N1
- Properties:
- ChEMBL ID: CHEMBL3927893
- Molecule type: Small molecule
- Molecular weight: 441.27
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 4.18
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.63

## 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 IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3ccccc3F)cc2N1
- Properties:
- ChEMBL ID: CHEMBL3979227
- Molecule type: Small molecule
- Molecular weight: 390.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 3.01
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: NA
- Label type: binary
- Binary semantics: activity
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)NCCCl
- Properties:
- ChEMBL ID: CHEMBL351818
- Molecule type: Small molecule
- Molecular weight: 226.71
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 2.66
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## 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 NA; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCc1ccc(NC(=O)NCCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL159864
- Molecule type: Small molecule
- Molecular weight: 366.98
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 41.13
- LogP: 6.51
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Botrytis cinerea
- Target type: ORGANISM
- Target organism: Botrytis cinerea

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)/C(C)=C/[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)[C@H](OC(C)=O)/C(C)=C/[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2011789
- Preferred name: METACRIDAMIDE A
- Molecule type: Small molecule
- Molecular weight: 609.85
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 6.75
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.26

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1C2=C(C(=O)c3ccccc31)C1(C(=O)Nc3ccccc31)N1CCCC21
- Properties:
- ChEMBL ID: CHEMBL1957739
- Molecule type: Small molecule
- Molecular weight: 356.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.48
- LogP: 2.69
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
- Properties:
- ChEMBL ID: CHEMBL304269
- Molecule type: Small molecule
- Molecular weight: 528.19
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC(C)=CCN1CC(C)n2c(S)nc3cccc(c32)C1C
- Properties:
- ChEMBL ID: CHEMBL305070
- Molecule type: Small molecule
- Molecular weight: 301.46
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 21.06
- LogP: 4.23
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 24 to 48 hrs by CKK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccccc1Br)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3330999
- Molecule type: Small molecule
- Molecular weight: 481.31
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.05
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4120; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: O=C(OCCn1c([N+](=O)[O-])cnc1/C=C\c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3331011
- Molecule type: Small molecule
- Molecular weight: 471.3
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.05
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human COX5B incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Cytochrome c oxidase subunit 5B, mitochondrial
- 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 = 4.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 35232.82; units nM; pChEMBL 4.45

## 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: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at ERbeta expressed in yeast assessed as inhibition of E2-induced alpha-galactosidase activity
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(O)cc3)C2c2ccc(Br)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1082742
- Molecule type: Small molecule
- Molecular weight: 464.32
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 5.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2090; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Synaptosomal-associated protein 25
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H](C)C(O)CCO)O[C@](SCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(=O)CN)cc(C(=O)NCC(=N)Nc5cc(C(=O)NCc6cn(CCOCCOCCOCCNC(=O)CS[C@@]7(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](C)C(O)CCO)O7)nn6)cc(C(=O)NCc6cn(CCOCCOCCOCCNC(=O)CS[C@@]7(C(=O)O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@@H](C)C(O)CCO)O7)nn6)c5)c4)cc(C(=O)NCc4cn(CCOCCOCCOCCNC(=O)CS[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](C)C(O)CCO)O5)nn4)c3)nn2)(C(=O)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL392744
- Molecule type: Small molecule
- Molecular weight: 3208.53
- Heavy atoms: 221
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 62
- TPSA: 1189.98
- LogP: -9.29
- Rotatable bonds: 106
- Ring count: 11
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## 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(=O)N[C@@H]1[C@@H]([C@@H](C)C(O)CCO)O[C@](SCC(=O)NCCOCCOCCOCCn2cc(CNC(=O)c3cc(NC(=O)CN)cc(C(=O)NCc4cn(CCOCCOCCOCCNC(=O)CS[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](C)C(O)CCO)O5)nn4)c3)nn2)(C(=O)O)C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL233388
- Molecule type: Small molecule
- Molecular weight: 1503.67
- Heavy atoms: 103
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 30
- TPSA: 560.96
- LogP: -4.95
- Rotatable bonds: 50
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: The receptor binding method (DeHaven and DeHaven-Hudkins, 1998) was a modification of the method of Raynor et al. (1994).
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CN2C[C@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL435746
- Molecule type: Small molecule
- Molecular weight: 350.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 35.5
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.9; units nM; pChEMBL 8.05; comment 223804

## Query Molecule B
- Canonical SMILES: C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL219319
- Molecule type: Small molecule
- Molecular weight: 336.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 35.5
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC3 in human U937 cells assessed as increase of intracellular acetylated histone H4 level at 1 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2ccccc2)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3233696
- Molecule type: Small molecule
- Molecular weight: 469.54
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.45
- LogP: 4.04
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.16

## 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: COc1ccc(C(=O)N[C@H](COc2ccc(/C=C/C(=O)NO)cc2)Cc2c[nH]c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3233705
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 112.68
- LogP: 4.12
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat PC12 cells assessed as reduction in cell viability at 5 to 40 uM incubated for 24 hrs by CCK-8 assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O[C@H]3C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5395884
- Molecular weight: 1181.51
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 373.41
- LogP: 2.82
- Rotatable bonds: 45
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.03

## 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: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O[C@H]3C(=O)O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL5403011
- Molecular weight: 1181.51
- Heavy atoms: 82
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 20
- TPSA: 373.41
- LogP: 2.82
- Rotatable bonds: 45
- Ring count: 3
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against influenza A virus H5N1 (A/chicken/Hubei/327/2004) infected in MDCK cells assessed as reduction in plaque formation pre-infected with virus for 2 hrs followed by compound addition and measured after 2 to 3 days by crystal violet staining based analysis
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: [C-]#[N+]C12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL75611
- Molecule type: Small molecule
- Molecular weight: 161.25
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 4.36
- LogP: 2.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 487; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: [C-]#[N+]C1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL5532590
- Molecular weight: 161.25
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 4.36
- LogP: 2.73
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.01