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: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL336738
- Molecule type: Small molecule
- Molecular weight: 456.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.25
- LogP: 5.7
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.3; units nM; pChEMBL 8.28

## Query Molecule B
- Canonical SMILES: C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL135089
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.25
- LogP: 5.48
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Trypanocidal activity against bloodstream form of Trypanosoma cruzi after 24 hrs
- Assay organism: Trypanosoma cruzi
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCc1cn(CC2CC3=C(O2)c2ccccc2C(=O)C3=O)nn1
- Properties:
- ChEMBL ID: CHEMBL3974809
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.37
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86700; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=C1C(=O)c2ccccc2C2=C1CC(Cn1cc(C3=CCCCC3)nn1)O2
- Properties:
- ChEMBL ID: CHEMBL3952951
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cholesteryl ester transfer protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1800807
- Preferred name: ANACETRAPIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 637.51
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.77
- LogP: 9.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.25

## 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: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)O[C@H]1CC[C@H](C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4075773
- Molecule type: Small molecule
- Molecular weight: 710.72
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.68
- LogP: 7.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full-length HDAC2 expressed in baculovirus expression system using 7-AMC-labelled HDAC substrate measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4066043
- Molecule type: Small molecule
- Molecular weight: 314.34
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 89.87
- LogP: 1.37
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]SDF-1-alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CEM-CCRF
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL518924
- Preferred name: MAVORIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.83
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL1093149
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.83
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against ER-negative human MDA-MB-231 cells assessed as reduction in colony formation incubated for 7 days by crystal violet staining based assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2nc(C)c3c(c2C)COC(C)(C)O3)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4779089
- Molecule type: Unknown
- Molecular weight: 355.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.81
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8400; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL81
- Preferred name: RALOXIFENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 473.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against RKOp27 cells after 48 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: RKOp27
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN(C)CCn1cc2c(c1)/C(=N\O)c1ccncc1C2=O
- Properties:
- ChEMBL ID: CHEMBL238204
- Molecule type: Small molecule
- Molecular weight: 284.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.72
- LogP: 1.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## 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: CN(C)CCn1cc2c(c1)C(=O)c1cnccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL392175
- Molecule type: Small molecule
- Molecular weight: 269.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.2
- LogP: 1.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant C-terminal FLAG-tagged HDAC3 expressed in baculovirus by fluorimetry
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)NC(=O)CCCCCC(=O)Nc1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL475293
- Molecule type: Small molecule
- Molecular weight: 389.48
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 118.36
- LogP: 2.56
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL475101
- Molecule type: Small molecule
- Molecular weight: 389.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.51
- LogP: 3.25
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human C5a assessed as conformational change =< 1 uM at 4 degC incubated for 1 hr by circular dichroism analysis
- Assay organism: Homo sapiens
- Target name: Complement C5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL1316
- Preferred name: CARPROFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 273.72
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 4.16
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.74

## 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: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL15770
- Preferred name: SULINDAC
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.36
- LogP: 4.37
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma cells expressing the cloned Opioid receptor delta 1
- Assay cell type: C6
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCC2CCCCC2)CCC314
- Properties:
- ChEMBL ID: CHEMBL80116
- Molecule type: Small molecule
- Molecular weight: 470.61
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 5.13
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 181; units nM; pChEMBL 6.74

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
- Properties:
- ChEMBL ID: CHEMBL567175
- Preferred name: NALTRINDOLE
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.72
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 10.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbamoyl-phosphate synthase [ammonia], mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 187.7; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDDDSDDD as substrate and 15 uM ATP by radiometric assay
- Assay organism: Homo sapiens
- Target name: Casein kinase II alpha/beta
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2n2cccc12
- Properties:
- ChEMBL ID: CHEMBL2017332
- Molecule type: Small molecule
- Molecular weight: 344.35
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.9
- LogP: 4.16
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2017342
- Molecule type: Small molecule
- Molecular weight: 395.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.49
- LogP: 5.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Protein kinase C zeta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
- Properties:
- ChEMBL ID: CHEMBL2105728
- Preferred name: CRENOLANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1
- Properties:
- ChEMBL ID: CHEMBL2386889
- Preferred name: SCH-900776
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 376.26
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.06
- LogP: 1.94
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug level in human liver microsomes treated with 10 uM 3-Amino-N-cyclopentyl-6-(m-tolyl)pyrazine-2-carboxamide assessed as compound formation after 60 mins presence of NADPH regenerating system by LC-MS method
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsome
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2c[n+]([O-])c(N)c(C(=O)NC3CCCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3604275
- Molecule type: Small molecule
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.95
- LogP: 1.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.67

## 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: Cc1cccc(-c2cnc(N)c(C(=O)NC3=CCCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL3604277
- Molecule type: Small molecule
- Molecular weight: 294.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.9
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Herbicidal activity against Echinochloa oryzicola assessed as shoot length after 7 days by hydroponics test
- Assay organism: Echinochloa oryzicola
- Target name: Echinochloa oryzicola
- Target type: ORGANISM
- Target organism: Echinochloa oryzicola

## Reference Molecule A
- Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C1
- Properties:
- ChEMBL ID: CHEMBL2269243
- Molecule type: Small molecule
- Molecular weight: 360.28
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 5.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: COC(=O)C1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1C
- Properties:
- ChEMBL ID: CHEMBL2269244
- Molecule type: Small molecule
- Molecular weight: 418.32
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 5.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.6