jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli DXS
- Assay organism: Escherichia coli
- Target name: 1-deoxy-D-xylulose-5-phosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli O127:H6 (strain E2348/69 / EPEC)

## Reference Molecule A
- Canonical SMILES: CCCCOP(=O)(O)C(C)=O
- Properties:
- ChEMBL ID: CHEMBL3305928
- Molecule type: Small molecule
- Molecular weight: 180.14
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 1.53
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: CC(=O)P(=O)(O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3359030
- Molecule type: Small molecule
- Molecular weight: 214.16
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.6
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(COc5ccccc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4877498
- Molecule type: Unknown
- Molecular weight: 629.62
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 138.69
- LogP: 3.83
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15.8; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)Cn3cc(Cc5ccc(NC(=O)OC(C)(C)C)cc5)nn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4874808
- Molecule type: Unknown
- Molecular weight: 728.76
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 167.79
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as inhibition of cell proliferation after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@@H](O)CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1761482
- Molecule type: Small molecule
- Molecular weight: 256.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.63
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: C[C@H]1CCCC[C@H]2C(=O)C[C@H](O)[C@H](O)[C@@H]2CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1761484
- Molecule type: Small molecule
- Molecular weight: 270.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 0.81
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vesicular stomatitis virus
- Assay organism: Vesicular stomatitis virus
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(OCCn2ccc(=O)n(Cc3ccccc3)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL2337200
- Molecule type: Small molecule
- Molecular weight: 336.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.23
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.69

## 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: O=c1ccn(C/C=C/c2ccccc2)c(=O)n1Cc1cc(Br)cc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL2337195
- Molecule type: Small molecule
- Molecular weight: 476.17
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 44
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDK1 expression in human A549 cells at 15 uM after 48 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCC(=O)N5CCNCC5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3623386
- Molecule type: Small molecule
- Molecular weight: 638.93
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 7.08
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.26

## 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@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(=O)CCC(=O)N5CCNCC5)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3623383
- Molecule type: Small molecule
- Molecular weight: 670.93
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 125.4
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wnt signalling in human BT-20 cells transfected with Renilla luciferase preincubated for 1 hr followed by wnt3a addition by TopFlash luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: BT-20
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-n2c3c/c(=N\CCN4CCCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4862141
- Molecule type: Unknown
- Molecular weight: 495.03
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.34
- LogP: 5.92
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1750; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: Clc1ccc(-n2c3c/c(=N\CCN4CCCCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4855975
- Molecule type: Unknown
- Molecular weight: 509.06
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 58.34
- LogP: 6.31
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HSC3 cells
- Assay organism: Homo sapiens
- Assay cell type: HSC-3
- Target name: HSC-3
- 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(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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CN1CCC(Cc2ccc(/C=C/C(=O)/C=C/c3ccc(CN4CCN(C)CC4)c(O)c3)cc2O)CC1
- Properties:
- ChEMBL ID: CHEMBL4454359
- Molecule type: Unknown
- Molecular weight: 489.66
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 67.25
- LogP: 4.03
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2gamma2 subunits expressed in HEK293 cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: GABA A receptor alpha-6/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
- Properties:
- ChEMBL ID: CHEMBL13662
- Preferred name: CI-218872
- Molecule type: Small molecule
- Molecular weight: 278.24
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.08
- LogP: 3.12
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL911
- Preferred name: ZOLPIDEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 3.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Androgen receptor transfected into COS cells
- Assay cell type: COS
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@]31C
- Properties:
- ChEMBL ID: CHEMBL422196
- Molecule type: Small molecule
- Molecular weight: 336.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 34.03
- LogP: 4.18
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## 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 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: C[C@H]1N(C)c2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
- Properties:
- ChEMBL ID: CHEMBL349631
- Molecule type: Small molecule
- Molecular weight: 324.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 3.67
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MDR-1 in human Caco-2 cells after 30 mins by calcein-AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2cn(CCOCCOCCOCCn3cc(COC(=O)C4=C(C)NC(C)=C(C(=O)OCC)C4c4c(-c5ccc(Br)cc5)noc4C)nn3)nn2)C1c1c(-c2ccc(Br)cc2)noc1C
- Properties:
- ChEMBL ID: CHEMBL4080120
- Molecule type: Small molecule
- Molecular weight: 1242.98
- Heavy atoms: 81
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 21
- TPSA: 270.43
- LogP: 8.15
- Rotatable bonds: 26
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3231; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cccc(Br)c2)noc1C
- Properties:
- ChEMBL ID: CHEMBL4074268
- Molecule type: Small molecule
- Molecular weight: 489.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 90.66
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Potassium voltage-gated channel subfamily B member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5590132
- Molecular weight: 415.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3550; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5570619
- Molecular weight: 424.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.66
- LogP: 4.51
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse NIH/3T3 cells after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)c(OC)c(OC)c2)N1c1nc(N2CCN(C)CC2)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1163404
- Molecule type: Small molecule
- Molecular weight: 671.8
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 124.65
- LogP: 2.58
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6710; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)c(OC)c(OC)c2)N1c1nc(N2CCN(C)CC2)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL1165395
- Molecule type: Small molecule
- Molecular weight: 671.8
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 124.65
- LogP: 2.58
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human COLO205 cells after 72 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)COC1=CC(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4228818
- Molecule type: Small molecule
- Molecular weight: 262.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.9
- LogP: 0.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)c2c(O)cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL480099
- Molecule type: Small molecule
- Molecular weight: 204.18
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 1.3
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania infantum (MHOM/BR/BH 46) promastigotes assessed as parasite growth inhibition measured after 72 hrs by Neubauer counting chamber based analysis
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc3ccccc3c2)cs1
- Properties:
- ChEMBL ID: CHEMBL3769710
- Molecule type: Small molecule
- Molecular weight: 371.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.3
- LogP: 4.59
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9800; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)N1Nc1nc(-c2ccc(Cl)cc2Cl)cs1
- Properties:
- ChEMBL ID: CHEMBL3770672
- Molecule type: Small molecule
- Molecular weight: 390.25
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.3
- LogP: 4.74
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes infected in mouse peritoneal macrophages incubated for 5 days by Giemsa staining based assay
- Assay organism: Leishmania infantum
- Assay cell type: Peritoneal macrophage
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: CC1(CNC(=O)c2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
- Properties:
- ChEMBL ID: CHEMBL4761361
- Molecule type: Unknown
- Molecular weight: 400.31
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.52
- LogP: 2.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CN(CC1(C)CCn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4784432
- Molecule type: Unknown
- Molecular weight: 386.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 82.66
- LogP: 3.37
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.57