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 human recombinant N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells expression system incubated for 1 hr by ELISA assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5395820
- Molecular weight: 534.47
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 110.35
- LogP: 1.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 546; units nM; pChEMBL 6.26

## Query Molecule B
- Canonical SMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5095043
- Preferred name: ATAMPARIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 523.44
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.34
- LogP: 2.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Several TP Scaffold compounds were tested for inhibition activity against isoforms of PI3K (alpha, beta, gamma, and delta isoforms) and the bromodomain protein BRD4 at regions 1 (BRD4-1) and 2 (BRD4-2).
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5933685
- Molecular weight: 515.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.81
- LogP: 6.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6150; units nM; pChEMBL 5.21; comment 453054

## Query Molecule B
- Canonical SMILES: Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
- Properties:
- ChEMBL ID: CHEMBL2322247
- Molecule type: Small molecule
- Molecular weight: 328.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.7
- LogP: 2.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against doxycycline-induced RICTOR-knockdown human PC-9 cells
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## 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#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flumazenil from bovine benzodiazepine receptor GABA-A channel of brain membranes
- Assay organism: Bos taurus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Br)cc3)nn12
- Properties:
- ChEMBL ID: CHEMBL193203
- Molecule type: Small molecule
- Molecular weight: 357.17
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.64
- LogP: 2.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 224; units nM; pChEMBL 6.65

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccc(F)cc3)nn12
- Properties:
- ChEMBL ID: CHEMBL191978
- Molecule type: Small molecule
- Molecular weight: 330.71
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.64
- LogP: 2.09
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ACER3 in ASAH2-null intact mouse embryonic fibroblast cell assessed as reduction in sphingosine level incubated for 3 hrs by LC-MS analysis
- Assay organism: Mus musculus
- Assay cell type: MEF
- Target name: Alkaline ceramidase 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCOCOC)cc1
- Properties:
- ChEMBL ID: CHEMBL4861323
- Molecule type: Unknown
- Molecular weight: 491.71
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.02
- LogP: 6.42
- Rotatable bonds: 22
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.11

## 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: CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCCOCOC)cc1
- Properties:
- ChEMBL ID: CHEMBL4878103
- Molecule type: Unknown
- Molecular weight: 505.74
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.02
- LogP: 6.81
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells after 48 hrs by neutral red uptake assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: Clc1ccc2c(NCCn3cnc4c(N5CCN(c6ccccc6)CC5)nc(Cl)nc43)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL4084851
- Molecule type: Small molecule
- Molecular weight: 519.44
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75
- LogP: 5.12
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4040; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(NCCn3cnc4c(N5CCSCC5)nc(Cl)nc43)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL4082333
- Molecule type: Small molecule
- Molecular weight: 460.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.76
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(C(Cc3ccccc3)n3sc4ccccc4c3=O)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL2312794
- Molecule type: Small molecule
- Molecular weight: 429.5
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.15
- LogP: 4.95
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## 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 3750; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCN(CC)CCn1c(NC(=O)c2ccc(Cn3nc(C#N)c(Cl)c3C)o2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3344304
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.91
- LogP: 4.3
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in rat by GLP toxicology study
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
- Properties:
- ChEMBL ID: CHEMBL376359
- Preferred name: ALOGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 339.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 97.05
- LogP: 0.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## 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#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O
- Properties:
- ChEMBL ID: CHEMBL1650404
- Molecule type: Small molecule
- Molecular weight: 327.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.94
- LogP: 1.23
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antinociceptive activity against AITC-induced rat pain model assessed as nocifensive behaviour by measuring unbound concentration
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4849329
- Molecule type: Unknown
- Molecular weight: 412.84
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.86
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5CN(c6cc(Cl)ccn6)C[C@@H]54)no3)c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL5091060
- Molecule type: Unknown
- Molecular weight: 424.85
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 107.76
- LogP: 1.46
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug conversion assessed as 1-[S]-(Chloromethyl)-5-hydroxy-3-{{5-[5-(3-methyldithiopropionyl)indol-2-yl-carbonyl amino]indole-2-yl}- carbonyl}-1,2-dihydro-3H-benz[e]indole formation in presence of bovine kidney alkaline phosphatase at pH 7.4
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158591
- Molecule type: Small molecule
- Molecular weight: 806.3
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.85
- LogP: 9.02
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158590
- Molecule type: Small molecule
- Molecular weight: 764.22
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.85
- LogP: 7.85
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)ccc1OCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3098944
- Molecule type: Small molecule
- Molecular weight: 489.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.14
- LogP: 5.25
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3098852
- Molecule type: Small molecule
- Molecular weight: 534.64
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.2
- LogP: 6.81
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NK2 receptor (unknown origin) by FLIPR assay
- Assay organism: Homo sapiens
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4092276
- Molecule type: Small molecule
- Molecular weight: 532.73
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 6.84
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4084542
- Molecule type: Small molecule
- Molecular weight: 600.73
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.47
- LogP: 7.86
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in DMSO solution assessed as compound decomposition by measuring alpha,beta-unsaturated acid level at 10 mM incubated for 38 days exposed to laboratory air by LC/MS method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)NC(C)C3CCCO3)c3ccccc3n2)o1
- Properties:
- ChEMBL ID: CHEMBL3613323
- Molecule type: Small molecule
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.36
- LogP: 4.1
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3ccccc3n2)o1
- Properties:
- ChEMBL ID: CHEMBL3613459
- Molecule type: Small molecule
- Molecular weight: 399.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.72
- LogP: 2.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against matrix metalloprotease (MMP-1)
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL323228
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 154.64
- LogP: 0.28
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL322050
- Molecule type: Small molecule
- Molecular weight: 441.51
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 141.75
- LogP: 1.14
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanosoma cruzi tyrosyl tRNA synthetase (TcYRS) SOP
- Assay organism: Trypanosoma cruzi
- Target name: Tyrosyl-tRNA synthetase, putative
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi (strain CL Brener)

## Reference Molecule A
- Canonical SMILES: NC[C@H]1CC[C@H](C(NC(=O)c2cccc(F)c2)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3487352
- Molecule type: Small molecule
- Molecular weight: 341.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76018.94; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: Cc1cccnc1NC(=O)NCc1ccc(N2CCNC(=O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3493886
- Molecule type: Small molecule
- Molecular weight: 339.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.36
- LogP: 1.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.38