jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacement assay. The identification of compounds capable of binding several PARP proteins is carried out through a screening method including the steps of a) providing a reaction mixture containing: the PARP protein isoform under investigation, a compound of formula (IP): wherein R11 is hydrogen atom or a methyl group, B is (CH2)n NH group wherein n is 2 to 6; m is 0 or 1 and X- is a counterion, andserial dilutions of the test compound; b) comparing the polarization signal generated in the absence of the test compound with the one generated in the presence of different concentrations of the test compound, andc) evaluating the ability of the test compound to displace the compound of formula (IP) as defined above indicated from a decreased fluorescence polarization level.
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(CC2CC=CCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3701709
- Molecule type: Small molecule
- Molecular weight: 367.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 40; units nM; pChEMBL 7.4; comment 254277

## Query Molecule B
- Canonical SMILES: CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCC(F)(F)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3701699
- Molecule type: Small molecule
- Molecular weight: 391.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: ATP-dependent Clp protease proteolytic subunit, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4566080
- Molecule type: Unknown
- Molecular weight: 412.72
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.89
- LogP: 2.04
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)B(O)O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4563482
- Molecule type: Unknown
- Molecular weight: 412.72
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 107.89
- LogP: 2.04
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells at 0.1 to 100 uM after 72 hrs by MTT 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: Cc1c2cc(NC(=O)NCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C.O=S(=O)([O-])O.O=S(=O)([O-])O
- Properties:
- ChEMBL ID: CHEMBL1210588
- Molecule type: Small molecule
- Molecular weight: 752.83
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 244.88
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.05

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

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

## Query Molecule B
- Canonical SMILES: Cc1c2cc(NC(=O)NCCCCCCCCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C.O=S(=O)([O-])O.O=S(=O)([O-])O
- Properties:
- ChEMBL ID: CHEMBL1210590
- Molecule type: Small molecule
- Molecular weight: 851.02
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 244.88
- LogP: 6.25
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human TRPM2 expressed in HEK293 cells assessed as inhibition of ADPR-induced maximum outward potassium current at 100 uM at +15 mV by whole-cell patch-clamp electrophysiology
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily M member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNc2c(NC[C@H]3O[C@@H](O)[C@H](O)[C@@H]3O)c(=O)c2=O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3110197
- Molecule type: Small molecule
- Molecular weight: 493.43
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 247.43
- LogP: -4.41
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.14

## 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: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL371502
- Molecule type: Small molecule
- Molecular weight: 466.43
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 212.01
- LogP: -1.58
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Erythema induction
- Label type: binary
- Binary semantics: activity
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc2ccc(=O)oc2c2c(C)coc12
- Properties:
- ChEMBL ID: CHEMBL172644
- Molecule type: Small molecule
- Molecular weight: 214.22
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.35
- LogP: 3.16
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.54

## 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 Erythema induction; comment Not Active
- type Erythema induction; comment Not Active
- type Erythema induction; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2c1cc(C)c1occ(C)c12
- Properties:
- ChEMBL ID: CHEMBL173365
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.35
- LogP: 3.46
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR-T790M/del19 mutant in mouse BaF3 cells assessed as inhibition of ERK phosphorylation at 10 to 1000 nM incubated for 6 hrs by Western blotting analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3397300
- Molecule type: Small molecule
- Molecular weight: 529.03
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.62
- LogP: 5.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## 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: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
- Properties:
- ChEMBL ID: CHEMBL3545311
- Preferred name: BRIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 584.11
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 85.86
- LogP: 5.09
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from alpha1 adrenoceptor in rat cerebral cortex after 30 mins by microbeta scintillation counting
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL2041583
- Molecule type: Small molecule
- Molecular weight: 549.12
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.33
- LogP: 4.86
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.7; units nM; pChEMBL 8.33
- type Ki; relation =; value 4.68; units nM; pChEMBL 8.33

## Query Molecule B
- Canonical SMILES: COC(=O)CN1C(=O)N(CCCCN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl
- Properties:
- ChEMBL ID: CHEMBL2041585
- Molecule type: Small molecule
- Molecular weight: 607.15
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.63
- LogP: 4.4
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Irreversible inhibition of human TGase 2 using Z-Glu(HMC)-Gly-OH as substrate measured at 20 secs interval over 900 secs by fluorimetric assay
- Assay organism: Homo sapiens
- Target name: Protein-glutamine gamma-glutamyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4225580
- Molecule type: Small molecule
- Molecular weight: 508.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 98.82
- LogP: 2.31
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13400; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(c2cccc([N+](=O)[O-])n2)CC1
- Properties:
- ChEMBL ID: CHEMBL4228924
- Molecule type: Small molecule
- Molecular weight: 526.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 137.78
- LogP: 1.98
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant caspase-3 using Ac-DEVD-AMC as substrate assessed as accumulation of AMC preincubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Caspase-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2391867
- Molecule type: Small molecule
- Molecular weight: 342.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 0.57
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1130; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: COC[C@@H]1CC[C@@H](COC)N1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF
- Properties:
- ChEMBL ID: CHEMBL2391981
- Molecule type: Small molecule
- Molecular weight: 442.51
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.22
- LogP: 1.78
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV 1 NL4-3 infected in human TZM cells expressing GFP assessed as reduction in LTR-activated GFP expression preincubated for 24 hrs followed by viral infection and measured after 48 hrs
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: TZM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c1NC(=O)C2CC(=O)N[C@@H](Cc1ccccc1)CN(C)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4740683
- Molecule type: Unknown
- Molecular weight: 461.99
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 4.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: Cc1ccc(N(C)C[C@H](Cc2ccccc2)NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4746906
- Molecule type: Unknown
- Molecular weight: 462.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 3.41
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Eimeria mitis
- Target type: ORGANISM
- Target organism: Eimeria mitis

## Reference Molecule A
- Canonical SMILES: CC1=C[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@H]2[C@@H]1/C=C/C=C/C=C/C=C/C1(C)C2OC(=O)C1(C)C(=O)C2C
- Properties:
- ChEMBL ID: CHEMBL250064
- Preferred name: COCCIDIOSTATIN A
- Molecule type: Small molecule
- Molecular weight: 452.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.29

## 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: CC(=C/C(C)=C\[C@]1(C)O[C@@H](C)[C@]2(C)O[C@@H]21)/C=C(C)\C=C(C)/C=C(\C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL400290
- Preferred name: EMECORRGATIN A
- Molecule type: Small molecule
- Molecular weight: 482.66
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 6.21
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H358 cells assessed as reduction in cell viability after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: NCI-H358
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(F)cc5)cc4)nn3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4756074
- Molecule type: Unknown
- Molecular weight: 608.7
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.41
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1290; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4756324
- Molecule type: Unknown
- Molecular weight: 716.87
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 147.96
- LogP: 2.34
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse P388 cells measured after 48 hrs by SRB assay
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CCOC4=O)CC3=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4858181
- Molecule type: Unknown
- Molecular weight: 300.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 4.66
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## 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: CC1(C)CCC[C@]2(C)C3=C(C[C@H](C4=CCOC4=O)C3)C(=O)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4871158
- Molecule type: Unknown
- Molecular weight: 314.43
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
- Assay organism: Homo sapiens
- Target name: Aldo-keto reductase family 1 member B10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL4089817
- Molecule type: Small molecule
- Molecular weight: 341.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.5; units nM; pChEMBL 8.46

## Query Molecule B
- Canonical SMILES: O=C(NCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3318218
- Molecule type: Small molecule
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 99.77
- LogP: 2.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.7