jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Bombyx mori
- Target type: ORGANISM
- Target organism: Bombyx mori

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1cncc1-c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2288093
- Molecule type: Small molecule
- Molecular weight: 292.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(C)n1cncc1-c1cccc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL2288073
- Molecule type: Small molecule
- Molecular weight: 292.38
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: VP1 capsid protein
- Target type: SINGLE PROTEIN
- Target organism: Human rhinovirus sp.

## Reference Molecule A
- Canonical SMILES: Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
- Properties:
- ChEMBL ID: CHEMBL29609
- Preferred name: PLECONARIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 381.35
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.18
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.58

## 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: Cn1cc(-c2ccc(C[C@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4208286
- Molecule type: Small molecule
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 111.9
- LogP: 2.85
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HCV NS3 serine protease
- Assay organism: Hepacivirus hominis
- Target name: NS3
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus

## Reference Molecule A
- Canonical SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL378158
- Molecule type: Small molecule
- Molecular weight: 789.03
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 183.32
- LogP: 3.01
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL206271
- Molecule type: Small molecule
- Molecular weight: 738.93
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 183.32
- LogP: 2.72
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP7
- Target name: Matrilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL440498
- Preferred name: CTS-1027
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 425.89
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.93
- LogP: 3.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL514138
- Preferred name: CGS-27023A
- Molecule type: Small molecule
- Molecular weight: 429.93
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.83
- LogP: 2.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HepG2 cells assessed as disruption of cell membrane integrity at cytotoxic IC50 after 72 hrs by Hoechst staining based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCCCOCCOCCOCCCN)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL3823852
- Molecule type: Small molecule
- Molecular weight: 675.01
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 123.27
- LogP: 6.02
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.13

## 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: COCCOCCOCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)COCCOCCOC
- Properties:
- ChEMBL ID: CHEMBL3823890
- Molecule type: Small molecule
- Molecular weight: 793.05
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 145.28
- LogP: 6.67
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(/C=C/c2cccs2)nnc(S)n1NC(=S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5267317
- Molecular weight: 387.52
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 71.84
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8790; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Nn1c(S)nnc(/C=C/c2cccs2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5270117
- Molecular weight: 252.32
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 73.8
- LogP: 0.87
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit RT activity in human PBMCs 6 days post-infection with pediatric clinical isolate HIV-1RoJo
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)Sc1ccccc1C(=O)NCCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL164629
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 1.89
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.72

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1ccccc1SC(=O)NC(C)(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL352118
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 1.89
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against maximal electroshock-induced seizures in mouse at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](CCl)NCc1ccc2oc3cc(Cl)ccc3c(=O)c2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL469185
- Molecule type: Small molecule
- Molecular weight: 372.68
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## 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: CC(CO)NC(=O)c1ccc2oc3ccccc3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL501350
- Molecule type: Small molecule
- Molecular weight: 297.31
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 2.06
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ASIC3 assessed as inhibition of peak current by patch clamp electrophysiology
- Target name: Acid-sensing ion channel 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(N)=NC(=O)c1nc(Cl)c(Nc2ccc3ccccc3c2)nc1N
- Properties:
- ChEMBL ID: CHEMBL466668
- Molecule type: Small molecule
- Molecular weight: 355.79
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 145.3
- LogP: 2.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
- Properties:
- ChEMBL ID: CHEMBL945
- Preferred name: AMILORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.63
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 156.79
- LogP: -1.08
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of procaryotic translation using Escherichia coli S30 Extract system for Circular DNA.
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CN(C(=O)CC(N)c1cccc(NC(=N)N)c1)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL543359
- Molecule type: Small molecule
- Molecular weight: 462.34
- Heavy atoms: 30
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 6
- TPSA: 204.81
- LogP: -0.79
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CN(C(=O)C[C@@H](N)CCCN=C(N)N)C1CN=C(NC(N)=O)NC1=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL553866
- Molecule type: Small molecule
- Molecular weight: 428.33
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 207.31
- LogP: -2.42
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)c(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3287594
- Molecule type: Small molecule
- Molecular weight: 546.49
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 148.38
- LogP: 5.56
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 643.1; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3287596
- Molecule type: Small molecule
- Molecular weight: 531.52
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.47
- LogP: 5.66
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: 3Y1 cell line
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@@H](O)C[C@H](O)/C=C/C=C\c1cccc(O)c1Cl
- Properties:
- ChEMBL ID: CHEMBL488570
- Preferred name: BITUNGOLIDE D
- Molecule type: Small molecule
- Molecular weight: 448.99
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.9
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.35

## 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: CO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C/C=C/C(=O)[C@H](C)[C@H](C)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@H]1C)OC)OC(=O)[C@@H](C)OC)[C@H](C)/C=C/N(C)C=O
- Properties:
- ChEMBL ID: CHEMBL4289689
- Molecule type: Small molecule
- Molecular weight: 953.14
- Heavy atoms: 68
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 17
- TPSA: 225.22
- LogP: 7.63
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 42) (unknown origin) fibril formation at 100 uM after 4 to 24 hrs by transmission electron microscopy
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3329406
- Molecule type: Small molecule
- Molecular weight: 819.87
- Heavy atoms: 56
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 294.4
- LogP: -1.31
- Rotatable bonds: 21
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.05

## 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: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCOC[C@H]1O[C@@H](OCCCNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3329410
- Molecule type: Small molecule
- Molecular weight: 1076.34
- Heavy atoms: 77
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 236.41
- LogP: 6.3
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to thyroid receptor alpha
- Target name: Thyroid hormone receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)CC(=O)O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
- Properties:
- ChEMBL ID: CHEMBL594047
- Molecule type: Small molecule
- Molecular weight: 467.93
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130
- LogP: 4.13
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL125242
- Molecule type: Small molecule
- Molecular weight: 477.3
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 117.52
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Plasmodium falciparum 3D7 ATP4 assessed as reduction in Na+-ATPase activity at 2 uM incubated for 10 mins under low [Na+] condition
- Assay organism: Plasmodium falciparum
- Target name: P-type sodium-transporting ATPase4
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@@]12C(=O)Nc1cncc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5591927
- Molecular weight: 468.88
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.43
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@]12C(=O)Nc1cncc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5594154
- Molecular weight: 468.88
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.43
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0