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 PRMT7 using GST-GAR as substrate and SAM as cofactor by radiometric HotSpot assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5613744
- Molecular weight: 824.97
- Heavy atoms: 57
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 16
- TPSA: 405.76
- LogP: -4.45
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.03

## 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 8300; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5613745
- Molecular weight: 444.52
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 167.22
- LogP: 0.4
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania amazonensis IFLA/BR/1967/PH8 amastigotes infected in murine peritoneal macrophages incubated for 24 hrs by Giemsa staining based analysis
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: O=C(CC[Se]c1ccnc2cc(Cl)ccc12)Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5177581
- Molecular weight: 434.74
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.13
- LogP: 3.57
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.36

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5670; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C(C[Se]CC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5209856
- Molecular weight: 437.27
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 144.48
- LogP: 2.62
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Flavobacterium sp. endo-beta-N-acetylglucosaminidase at 100 uM after 5 mins by HPAEC-PED method
- Assay organism: Flavobacterium sp.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
- Properties:
- ChEMBL ID: CHEMBL261523
- Molecule type: Small molecule
- Molecular weight: 705.69
- Heavy atoms: 47
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 21
- TPSA: 319.73
- LogP: -7.57
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.1

## 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=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](CO)O[C@H]2S1
- Properties:
- ChEMBL ID: CHEMBL260584
- Molecule type: Small molecule
- Molecular weight: 381.4
- Heavy atoms: 25
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 161.43
- LogP: -3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory)
- Assay organism: Trypanosoma brucei
- Target name: Putative uncharacterized protein
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

## Reference Molecule A
- Canonical SMILES: Cc1oc2c(CN3CCCC(C)C3)c(O)ccc2c(=O)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1449383
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.68
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## 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 Potency; value 35481.3; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(OC)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1324573
- Molecule type: Small molecule
- Molecular weight: 440.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 3.92
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-ADR-RES cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436884
- Molecule type: Small molecule
- Molecular weight: 320.38
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.31
- LogP: -0.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.84

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cnccc1N1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436867
- Molecule type: Small molecule
- Molecular weight: 332.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.53
- LogP: 1.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum TM4/8.2 harboring wild type DHFR NCSI haplotype
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL278847
- Molecule type: Small molecule
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: Cc1nc(N)nc(N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL3819601
- Molecule type: Small molecule
- Molecular weight: 377.66
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.28
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Pin1 S16A/Y23A mutant expressed in Escherichia coli BL21(DE3) by chymotrypsin-coupled PPIase inhibition assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL1089627
- Molecule type: Protein
- Molecular weight: 1554.73
- Heavy atoms: 109
- Hydrogen bond donors: 30
- Hydrogen bond acceptors: 19
- TPSA: 763.46
- LogP: -7.52
- Rotatable bonds: 32
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1076797
- Molecule type: Protein
- Molecular weight: 815.93
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 309.6
- LogP: -2.2
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa S3 cells by CellTiter-Glo 2 assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: HeLa S3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cn(CCOCP(=O)(N[C@@H](Cc3ccccc3)C(=O)OC(C)C)N[C@@H](Cc3ccccc3)C(=O)OC(C)C)c3ncnc(N)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL5409196
- Molecular weight: 756.84
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 168.92
- LogP: 6.16
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4270; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5433370
- Molecular weight: 819.92
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 205.86
- LogP: 5.52
- Rotatable bonds: 20
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Activity Assay: TYK2 (h) was incubated with 8 mM MOPS pH 7, 0.2 mM EDTA, 250 μM GGMEDIYFEFMGGKKK, 10 mM magnesium acetate and [γ-33P]-ATP (activity and concentration were formulated as needed). Mg/ATP mixture was added to initiate the reaction. After incubating at room temperature for 40 minutes, the reaction mixture was added with 0.5% phosphoric acid to stop the reaction. Then 10 μL reaction was spotted on a P30 filter pad and washed with 0.42% phosphoric acid three times and methanol once over 4 minutes, dried, and counted scintillation.
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2cccc(C3CCC(NC(=O)C4(F)CC4)CC3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5185192
- Molecular weight: 385.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.39
- LogP: 2.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 127; units nM; pChEMBL 6.9; comment 1202931
- type IC50; relation =; value 1184; units nM; pChEMBL 5.93; comment 1202971

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2cccc(C3=CC[C@H](NC(=O)[C@@H]4CC4(F)F)CC3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL5181582
- Molecular weight: 401.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.39
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells harboring p53 assessed inhibition of cell growth incubated for 4 days by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL5401273
- Molecular weight: 582.53
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 99.69
- LogP: 6.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 951; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2ccccc2Cl)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5394717
- Molecular weight: 610.58
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.9
- LogP: 7.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells after 72 hrs by Cell Titer-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL4084782
- Molecule type: Small molecule
- Molecular weight: 175.26
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 2.83
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: Sc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4076575
- Molecule type: Small molecule
- Molecular weight: 161.23
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 12.89
- LogP: 2.52
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Sprague-Dawley rat assessed as mortality at 2.5 g/kg, po as single dose measured after 7 days
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL3359703
- Molecule type: Small molecule
- Molecular weight: 535.61
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 110.97
- LogP: 3.41
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## 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: CCCn1c(-c2ccc(OCCN(C)c3ccccn3)cc2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL3359704
- Molecule type: Small molecule
- Molecular weight: 549.64
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 110.97
- LogP: 3.8
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MRPL12 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Large ribosomal subunit protein bL12m
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 7738.28; units nM; pChEMBL 5.11

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.93
## 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: Eukaryotic peptide chain release factor GTP-binding subunit ERF3B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
- Properties:
- ChEMBL ID: CHEMBL206834
- Preferred name: BAFETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 576.63
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.17
- LogP: 5.39
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.29

## 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: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL1201182
- Preferred name: TEMSIROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1030.3
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 241.96
- LogP: 5.72
- Rotatable bonds: 10
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0