jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human PPARdelta ligand binding domain-mediated transcriptional activity in CV1 cells by Gal4 chimera reporter assay
- Assay organism: Homo sapiens
- Assay cell type: CV-1
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL38943
- Preferred name: GW501516
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 453.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.42
- LogP: 6.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 125.89; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL609901
- Molecule type: Small molecule
- Molecular weight: 406.81
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 3.27
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Assay: Assays were carried out in 16-microL reaction volumes in black 384 Plus F Proxiplates (Perkin-Elmer 6008269). All assay components except test ligand were mixed in coregulator buffer D (Invitrogen PV4420) containing 5 mM DTT and added to the plate at twice their final concentrations in a volume of 8 microL. Test ligands at 2× the final concentration were then added to the wells in 8 □L of coregulator buffer D containing 5 mM DTT and 4% DMSO. Final incubations contained 1× coregulator buffer D, 5 mM DTT, test ligand, 2% DMSO, 50 nM biotinyl-CPSSHSSLTERKHKILHRLLQEGSPS (American Peptide Company; Vista, Calif.), 2 nM Europium anti-GST (Cisbio 61GSTKLB), 12.5 nM streptavidin-D2 (Cisbio 610SADAB), 50 mM KF, and 10 nM of bacterially-expressed human RORc ligand binding domain protein containing an N-terminal 6×His-GST-tag and residues 262-507 of Accession NP_005051. Ten test ligand concentrations were tested in duplicate. After the reaction plates were incubated for 3 h in the dark at room temperature (22-23° C.), the plate was read on an EnVision plate reader (PerkinElmer) following the Europium/D2 HTRF protocol (ex 320, em 615 and 665, 100 Os lag time, 100 flashes, 500 μs window). The time-resolved FRET signal at 665 nm was divided by that at 615 nm to generate the signal ratio of each well.
- Assay organism: Homo sapiens
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C(CO)CO)cc1F
- Properties:
- ChEMBL ID: CHEMBL5891818
- Molecular weight: 425.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.84
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 129; units nM; pChEMBL 6.89; comment 667129

## Query Molecule B
- Canonical SMILES: C[C@H]1C[C@@H](n2cnnc2)CCN1c1ccc(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5785134
- Molecular weight: 497.64
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 71.33
- LogP: 4.7
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BRD4 BD1 by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL1957266
- Molecule type: Small molecule
- Molecular weight: 457
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.37
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## 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 77; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3104250
- Molecule type: Small molecule
- Molecular weight: 437.91
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.3
- LogP: 2.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to TEAD 4 (unknown origin) assessed as dissociation constant by fluorescence polarisation assay
- Assay organism: Homo sapiens
- Target name: Transcriptional enhancer factor TEF-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](N)C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5408794
- Molecular weight: 1406.74
- Heavy atoms: 97
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 20
- TPSA: 546.1
- LogP: -3.94
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC/C=C\CCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5406847
- Molecular weight: 1202.44
- Heavy atoms: 84
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 15
- TPSA: 442.91
- LogP: -0.37
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of horseradish peroxidase
- Assay organism: Armoracia rusticana
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)C=Cc2cc(O)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL232615
- Molecule type: Small molecule
- Molecular weight: 192.21
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CS)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL600
- Preferred name: ACETYLCYSTEINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 163.2
- Heavy atoms: 10
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.4
- LogP: -0.49
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human COX2 assessed as reduction in appearance of oxidized TMPD using arachidonic acid as substrate by colorimetric assay
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2noc(CC(=O)NCCCCCCCCCCC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4171339
- Molecule type: Small molecule
- Molecular weight: 684.78
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 190.04
- LogP: 3.54
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2noc(CC(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4163044
- Molecule type: Small molecule
- Molecular weight: 501.49
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 160.94
- LogP: 0.91
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human Mahlavu cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: Mahlavu
- Target name: Mahlavu
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc(CN3CCCCC3C(=O)[O-])c3cc(OC)c(OC)cc3c2c1.[K+]
- Properties:
- ChEMBL ID: CHEMBL4438041
- Molecule type: Unknown
- Molecular weight: 447.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 0.13
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2cc(CNCCCn3ccnc3)c3cc(OC)c(OC)cc3c2c1
- Properties:
- ChEMBL ID: CHEMBL4593084
- Molecule type: Unknown
- Molecular weight: 405.5
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.54
- LogP: 4.4
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of raf-mediated ERK phosphorylation in human U937 cells at 0.3 to 30 uM after 1 hr by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCN1C(=O)SC(CCCc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1210626
- Molecule type: Small molecule
- Molecular weight: 278.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.4
- LogP: 2.03
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.86

## 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: NCCN1C(=O)S/C(=C\CCc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1210624
- Molecule type: Small molecule
- Molecular weight: 276.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.4
- LogP: 2.16
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2nc(-c3cccc(C#N)c3)c(-n3ccnc3C)s2)n1
- Properties:
- ChEMBL ID: CHEMBL197103
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.42
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 419; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(-c2nc(Nc3ccccn3)sc2-n2cncn2)c1
- Properties:
- ChEMBL ID: CHEMBL195140
- Molecule type: Small molecule
- Molecular weight: 345.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.31
- LogP: 3.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H522
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C(C)C)[C@@]34O[C@]2(O)[C@@](C)([C@@H](CC(=O)OC)C1(C)C)[C@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL4076917
- Molecule type: Small molecule
- Molecular weight: 656.77
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 147.8
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.3

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1N=C1c3ccccc3CCC1C(c1ccc(Cl)cc1)N2
- Properties:
- ChEMBL ID: CHEMBL1170306
- Molecule type: Small molecule
- Molecular weight: 375.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.19
- LogP: 4.56
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: binding
- Assay description: Tested for binding affinity against RNA construct C; n.b. means no observable binding
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1747
- Preferred name: TOBRAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 467.52
- Heavy atoms: 32
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 268.17
- LogP: -6.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; units nM; comment No binding

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL176
- Preferred name: BEKANAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 483.52
- Heavy atoms: 33
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 288.4
- LogP: -7.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamate NMDA receptor; Grin1/Grin2c
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1215292
- Molecule type: Small molecule
- Molecular weight: 443.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 124.56
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1215649
- Molecule type: Small molecule
- Molecular weight: 393.4
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 95.98
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HeLa cells at 16 uM after 24 hrs by ATPLite 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: N=C(NO)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL1916853
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 112.17
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## 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: N=C(NO)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1916854
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 23
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 112.17
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against tightly synchronized Plasmodium falciparum K1 assessed as parasite stage accumulation index at late ring stages at 10 uM treated at 6 to 30 hrs post-invasion by automated image mining based cytological profiling assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COc1ccc(O[C@@H]([C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)N=[N+]=[N-])[C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3326639
- Molecule type: Small molecule
- Molecular weight: 722.85
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 123.93
- LogP: 8.82
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.04

## 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(O[C@H]([C@H](Oc2ccc(OC)cc2)c2cnc(N(C)C)nc2)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OS(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3326217
- Molecule type: Small molecule
- Molecular weight: 775.92
- Heavy atoms: 56
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 118.54
- LogP: 7.48
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3Br)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1365633
- Molecule type: Small molecule
- Molecular weight: 411.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.71

## 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 AbsAC40_uM; value 6.16; units uM; comment active

## Query Molecule B
- Canonical SMILES: COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccccc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1303193
- Molecule type: Small molecule
- Molecular weight: 413.45
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.17
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1