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: Inhibition of RAD52 (unknown origin) assessed as effect on RAD52-mediated annealing of complementary oligonucleotides using T-28 ssDNA substrate in presence of replication protein A by FRET assay
- Assay organism: Homo sapiens
- Target name: DNA repair protein RAD52 homolog
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL297453
- Preferred name: EPIGALOCATECHIN GALLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL47386
- Preferred name: EPIGALLOCATECHIN
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 130.61
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 cysteine protease main protease
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL3427166
- Molecule type: Small molecule
- Molecular weight: 507.54
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 173.96
- LogP: -2.79
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@H](c1cccnc1)N(C(=O)C(Br)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5556988
- Molecular weight: 686.24
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.3
- LogP: 7.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to DPPC liposomes at 1:5 drug to DPPC liposome molar ratio by [13C] NMR spectroscopic analysis
- Target name: Lipid bilayer
- Target type: LIPID

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL2442703
- Preferred name: VORICONAZOLE P-NITRO BENZOATE
- Molecule type: Small molecule
- Molecular weight: 498.42
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 125.93
- LogP: 3.95
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL638
- Preferred name: VORICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.32
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 2.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of N-terminal Flag-tagged full-length U-box E3 CHIP (unknown origin) self-ubiquitination expressed in Escherichia coli BL21 (DE3) cells assessed as decrease in polyubiquitination at 50 uM preincubated for 30 mins followed by ubiquitin addition measured after 1 hr by Western blot analysis
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase CHIP
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(SN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@@H]2CCCCNC(=O)c3ccc(cc3)C(=O)NCCCC[C@H](CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(C)(=O)=O)NC(=O)CN(S(C)(=O)=O)C[C@@H](CCCCN)NC(=O)CN(S(C)(=O)=O)C2)S(=O)(=O)CCN)S(C)(=O)=O)C[C@@H](CCCCN)NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5432624
- Molecular weight: 2287.03
- Heavy atoms: 150
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 35
- TPSA: 790.36
- LogP: -5.92
- Rotatable bonds: 66
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.02

## 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(S(=O)(=O)N(CC(=O)N[C@@H]2CCCCNC(=O)c3ccc(cc3)C(=O)NCCCC[C@H](CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(=O)N[C@H](CCCCN)CN(CC(=O)N[C@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CCN)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)NC(=O)CN(S(=O)(=O)CCN)C[C@@H](CCCCN)NC(=O)CN(S(C)(=O)=O)C2)C[C@@H](CCCCN)NC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5400337
- Molecular weight: 2346.09
- Heavy atoms: 154
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 34
- TPSA: 798.48
- LogP: -5.29
- Rotatable bonds: 66
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HT-29 cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- 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(C)(C)[C@H](CC(=O)OC)[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC(=O)O[C@H]5C5=CC(O)OC5=O)[C@@]14O[C@@]23O
- Properties:
- ChEMBL ID: CHEMBL4088041
- Molecule type: Small molecule
- Molecular weight: 688.77
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 181.19
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 6
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)[C@@H](C)CC)[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]1C1=CC(O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4078480
- Molecule type: Small molecule
- Molecular weight: 702.79
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 181.19
- LogP: 3.28
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-1
- Assay organism: Homo sapiens
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC(CC(=O)NO)S(=O)(=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL77258
- Molecule type: Small molecule
- Molecular weight: 291.41
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 2.19
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL263501
- Molecule type: Small molecule
- Molecular weight: 285.37
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Astrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cccc(-c3ccccc3)c2)n(O)c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL3965314
- Molecule type: Small molecule
- Molecular weight: 277.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)n(O)c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL3915112
- Molecule type: Small molecule
- Molecular weight: 311.77
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP1A2
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)ccc3Cl)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2070150
- Molecule type: Small molecule
- Molecular weight: 396.9
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.82
- LogP: 5.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc2[nH]c(-c3cccc(-c4ccccc4)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL2070154
- Molecule type: Small molecule
- Molecular weight: 363.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at alphaVbeta3 in human SK-MEL-24 cells assessed as increase in cell adhesion to fibronectin at 10 ug/ml pre-incubated for 30 mins and further incubated for 1 hr in presence of in presence of integrin antagonist c(-RGDfV) by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-24
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3289604
- Molecule type: Small molecule
- Molecular weight: 391.3
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 150.03
- LogP: 1.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## 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: NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3289605
- Molecule type: Small molecule
- Molecular weight: 448.35
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 179.13
- LogP: 0.5
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
- Assay organism: Homo sapiens
- Target name: Geranylgeranyl transferase type I
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL215769
- Molecule type: Small molecule
- Molecular weight: 489.61
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 100.05
- LogP: 2.92
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Cc1ccccc1CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1
- Properties:
- ChEMBL ID: CHEMBL214610
- Molecule type: Small molecule
- Molecular weight: 503.63
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 100.05
- LogP: 3.23
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against MDA-MB-231 cell line by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1CCCCCCCCC2=N/C(=C\c3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2
- Properties:
- ChEMBL ID: CHEMBL381399
- Preferred name: METACYCLOPRODIGININE
- Molecule type: Small molecule
- Molecular weight: 391.56
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.17
- LogP: 6.9
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5210; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C=Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL383690
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.17
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~10:1; final volume, 200 ul). Six hours after inoculation, nonadherent parasites were removed, and 100 ul of complete DMEM (1% penicillin-streptomycin, 3% FBS) supplemented with inhibitors at different concentrations (2-fold serial dilutions starting from 30 uM) was added to all except the negative-control wells. Positive controls, consisting of pyrimethamine (PYR) and sulfadiazine (SDZ) (20-mg/ml stocks in DMSO), were tested at a 2mg/ml final concentration. Each test was performed in triplicate.
- Assay organism: Toxoplasma gondii
- Target name: Toxoplasma gondii
- Target type: ORGANISM
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(CNCC(O)c2ccccc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL589946
- Molecule type: Small molecule
- Molecular weight: 305.85
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 4.06
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18070; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: Cc1cc(NC(=O)C2c3ccccc3C(=O)N(CC(C)C)C2c2cccs2)no1
- Properties:
- ChEMBL ID: CHEMBL586704
- Molecule type: Small molecule
- Molecular weight: 409.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.44
- LogP: 4.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(CN(C)C)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2391729
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.07
- LogP: 3.42
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20200; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Metallo-beta-lactamase type 2
- Target type: SINGLE PROTEIN
- Target organism: Aeromonas hydrophila

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(S)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1172743
- Molecule type: Small molecule
- Molecular weight: 222.18
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.93
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

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

## Query Molecule B
- Canonical SMILES: O=P(O)(O)c1ccccc1CS
- Properties:
- ChEMBL ID: CHEMBL1173338
- Molecule type: Small molecule
- Molecular weight: 204.19
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 0.92
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa ATCC 14210 after 22 hrs by microbroth dilution antibiotic susceptibility assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c2c1c(C)c1nc(CCC(=O)O)oc31
- Properties:
- ChEMBL ID: CHEMBL1834605
- Molecule type: Small molecule
- Molecular weight: 381.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.33
- LogP: 6.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)CCc1nc2c(C)c3c4c(c2o1)[C@@H](C)CC[C@@H]4[C@@H](C)C[C@H]3C=C(C)C
- Properties:
- ChEMBL ID: CHEMBL1834604
- Molecule type: Small molecule
- Molecular weight: 395.54
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 6.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0