jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 8739 after 7 hrs by Alamar Blue assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4C(=O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1084923
- Preferred name: HYMENOPSIN B
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.82
- LogP: 1.11
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.48

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL3325756
- Molecule type: Small molecule
- Molecular weight: 418.53
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.36
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-proliferative activity against human KD cells assessed as cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KD
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
- Properties:
- ChEMBL ID: CHEMBL3823101
- Molecule type: Small molecule
- Molecular weight: 353.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.59
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22300; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3769507
- Molecule type: Small molecule
- Molecular weight: 497.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.02
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Vesicular stomatitis virus in EPT cells assessed as inhibition of virus-induced cytopathic effect treated 24 hrs before viral infection measured after 24 hrs
- Assay organism: Vesicular stomatitis virus
- Assay cell type: EPT
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: c1ccc2nc3c(nc2c1)c1ccccc1n3CCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1098690
- Molecule type: Small molecule
- Molecular weight: 316.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## 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 2691.53; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: c1ccc2nc3c(nc2c1)c1ccccc1n3CCN1CCCCCC1
- Properties:
- ChEMBL ID: CHEMBL1084905
- Molecule type: Small molecule
- Molecular weight: 344.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 33.95
- LogP: 4.61
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Use-dependent inhibition of human Nav1.7 expressed in HEK293 cells at 25 pulse 10 Hz frequency at -120 mV holding potential by manual patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium channel protein type 9 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4632819
- Molecule type: Unknown
- Molecular weight: 515.52
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99
- LogP: 4.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29.8; units nM; pChEMBL 7.53

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
- Properties:
- ChEMBL ID: CHEMBL4637917
- Molecule type: Unknown
- Molecular weight: 530.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.07
- LogP: 5.41
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity at mushroom tyrosinase assessed as decrease in absorbance using L-tyrosine as substrate by oxygen consumption assay
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: OCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL202132
- Preferred name: PARAHYDROXYBENZYL ALCOHOL
- Molecule type: Small molecule
- Molecular weight: 124.14
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 0.88
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## 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: OCCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL53566
- Preferred name: TYROSOL
- Molecule type: Small molecule
- Molecular weight: 138.17
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 0.93
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myc proto-oncogene protein/Transcription factor AP-1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL405759
- Molecule type: Small molecule
- Molecular weight: 318.34
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.05
- LogP: 3.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: C=[S+]([O-])(N[C@@H](CNC(=O)c1cc2c(cc1C(=O)NC)CN(C(=O)CCC1CCN(C(=O)OC(C)(C)C)CC1)C2)C(=O)OC(C)(C)C)c1c(Cl)sc(Cl)c1Br
- Properties:
- ChEMBL ID: CHEMBL1627240
- Molecule type: Small molecule
- Molecular weight: 893.75
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 169.44
- LogP: 6.17
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Citrate synthase, peroxisomal
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL1382236
- Molecule type: Small molecule
- Molecular weight: 404.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 106.45
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## 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 EC50; value 57970; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Oc1c(Cl)cc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL1200596
- Preferred name: CHLOROXINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 214.05
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 3.25
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibiton Assay: IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate for ALDH3A1. The assays were performed on a Beckman DU-640 spectrophotometer at various concentrations of inhibitors ranging from 50 nM to 250 μM following a 1 minute pre-incubation. There was no pre-incubation time-dependence to the inhibition. All reactions were initiated by the addition of the aldehyde substrate. The inhibition curves were fit to the Logistic four parameter IC50 equation using the SigmaPlot (v11, StatSys). We characterized the mode of inhibition using steady-state kinetics through co-variation of inhibitor and substrate concentrations. The steady state kinetic measurements were performed in 100 mM Na2HPO4 buffer, pH 7.5. The reaction mixture contained 10 nM ALDH3A1, varied benzaldehyde (50 μM-800 μM; fixed NADP+, 1.5 mM) and varied inhibitor concentrations. In all cases−including the control reactions lacking inhibitors, the final reaction mixture contained 2% (v/v) DMSO. The reaction was initiated by addition of substrate and the initial rate of product formation was determined on a Beckman DU-640.
- Assay organism: Homo sapiens
- Target name: Aldehyde dehydrogenase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3933862
- Molecule type: Small molecule
- Molecular weight: 354.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.8
- LogP: 1.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.62

## 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 11100; units nM; pChEMBL 4.96; comment 390563

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccccc2C12Oc1ccccc1C1CC(c3ccccc3)=NN12
- Properties:
- ChEMBL ID: CHEMBL3900749
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 4.04
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TFPI in FVIII inhibited human plasma assessed as FEIBA-equivalent activity by measuring thrombin generation using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC at 10 uM by calibrated automated thrombography
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Tissue factor pathway inhibitor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3951336
- Molecule type: Protein
- Molecular weight: 2665.23
- Heavy atoms: 189
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 36
- TPSA: 1100.14
- LogP: -10.25
- Rotatable bonds: 96
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## 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: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3940709
- Molecule type: Protein
- Molecular weight: 2477.95
- Heavy atoms: 177
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 31
- TPSA: 968.03
- LogP: -6.2
- Rotatable bonds: 83
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug release in doxorubicin-resistant human HT-29 cells assessed as increase in NO level by measuring induction of P-glycoprotein nitration in plasma membrane at 5 uM incubated for 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(CCCO[N+](=O)[O-])cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL4751972
- Molecule type: Unknown
- Molecular weight: 787.17
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 264.51
- LogP: 2.43
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.05

## 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: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl
- Properties:
- ChEMBL ID: CHEMBL4752974
- Molecule type: Unknown
- Molecular weight: 803.17
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 273.74
- LogP: 2.27
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 NL4-3 nucleocapsid protein assembly expressed in expressed in Escherichia coli BL21 (DE3) using 5'-end fluorescein labeled (TG)25 oligonucleotide after 2 hrs by fluorescence assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)C(c2cccc(-c3ccnn3C)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
- Properties:
- ChEMBL ID: CHEMBL2385146
- Molecule type: Small molecule
- Molecular weight: 504.51
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 58.44
- LogP: 5.92
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17

## Query Molecule B
- Canonical SMILES: CCN1C(=O)C(c2ccccc2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
- Properties:
- ChEMBL ID: CHEMBL2385135
- Molecule type: Small molecule
- Molecular weight: 424.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 5.52
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Gal4-fused human PPARalpha
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C)c(NC(=O)CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccco2)c1
- Properties:
- ChEMBL ID: CHEMBL1084320
- Molecule type: Small molecule
- Molecular weight: 450.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.01
- LogP: 4.78
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccc(OC(C)(C)C(=O)O)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1085796
- Molecule type: Small molecule
- Molecular weight: 460.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.87
- LogP: 5.19
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells assessed as DNA strand breakage at 100 uM after 72 hrs using ethidium bromide staining by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)nc(-c1ccccc1F)n2CCc1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL556715
- Molecule type: Small molecule
- Molecular weight: 404.44
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 4.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

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

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

## Query Molecule B
- Canonical SMILES: COc1ccc(CCn2c(-c3ccc(C(C)(C)C)cc3)nc3cc(C(=O)O)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL564388
- Molecule type: Small molecule
- Molecular weight: 428.53
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 5.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1276127
- Preferred name: INDIRUBIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 262.27
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 2.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4100748
- Molecule type: Small molecule
- Molecular weight: 497.5
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 162.1
- LogP: 0.32
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.03