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 recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
- Target name: Ephrin type-B receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
- Properties:
- ChEMBL ID: CHEMBL1241769
- Molecule type: Small molecule
- Molecular weight: 344.81
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.88
- LogP: 2.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8050; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
- Properties:
- ChEMBL ID: CHEMBL1241271
- Molecule type: Small molecule
- Molecular weight: 255.28
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: Several 2,4-pyrimidinediamine compounds were tested for the ability to inhibit Syk kinase catalyzed phosphorylation of a peptide substrate in a biochemical fluorescenced polarization assay with isolated Syk kinase. In this experiment, Compounds were diluted to 1% DMSO in kinase buffer (20 mM HEPES, pH 7.4, 5 mM MgCl2, 2 mM MnCl2, 1 mM DTT, 0.1 mg/mL acetylated Bovine Gamma Globulin). Compound in 1% DMSO (0.2% DMSO final) was mixed with ATP/substrate solution at room temperature. Syk kinase (Upstate, Lake Placid N.Y.) was added to a final reaction volume of 20 uL, and the reaction was incubated for 30 minutes at room temperature. Final enzyme reaction conditions were 20 mM HEPES, pH 7.4, 5 mM MgCl2, 2 mM MnCl2, 1 mM DTT, 0.1 mg/mL acetylated Bovine Gamma Globulin, 0.12 ng Syk, 4 uM ATP, 2.5 uM peptide substrate (biotin-EQEDEPEGDYEEVLE-CONH2, SynPep Corporation). EDTA (10 mM final)/anti-phosphotyrosine antibody (IX final)/fluorescent phosphopeptide tracer (0.5× final) was added in FP Dilution Buffer to stop the reaction for a total volume of 40 uL according to manufacturer's instructions (PanVera Corporation) The plate was incubated for 30 minutes in the dark at room temperature. Plates were read on a Polarion fluorescence polarization plate reader (Tecan). Data were converted to amount of phosphopeptide present using a calibration curve generated by competition with the phosphopeptide competitor provided in the Tyrosine Kinase Assay Kit, Green (PanVera Corporation).
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2cc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3979484
- Molecule type: Small molecule
- Molecular weight: 350.36
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.89
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 169; units nM; pChEMBL 6.77; comment 977565

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2nc(Nc3cccc(OCCN4CCNCC4)c3)ncc2F)cc(C)c1O
- Properties:
- ChEMBL ID: CHEMBL3901415
- Molecule type: Small molecule
- Molecular weight: 452.53
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 94.57
- LogP: 3.71
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to cause 50% relaxation of maximal contraction in circumferential rabbit aorta strips in response to KCl (100 mM)
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2Cc3c(cccc3[N+](=O)[O-])N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL348843
- Molecule type: Small molecule
- Molecular weight: 441.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.22
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2CC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL354143
- Molecule type: Small molecule
- Molecular weight: 462.51
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of sensitization to imatinib induced cytotoxicity in imatinib-resistant human K562-IMA[r] cells assessed as cell death up to 2.5 uM measured after 72 hrs in presence of of 1 uM imatinib by propidium iodide/Triton-X100 dye based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: K562-IMA[r]
- Target name: K562-IMA[r]
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1nc2c(F)cccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4463464
- Molecule type: Unknown
- Molecular weight: 387.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.91
- LogP: 4.94
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## 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: CCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3934455
- Molecule type: Small molecule
- Molecular weight: 369.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.91
- LogP: 4.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human alpha1beta1gammadelta expressed in TE671/RD cells at 10 uM by [86Rb+] ion efflux assay
- Assay organism: Homo sapiens
- Assay cell type: TE671/RD
- Target name: Acetylcholine receptor; alpha1/beta1/delta/gamma
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CN(C)C[C@H]3C2)c1
- Properties:
- ChEMBL ID: CHEMBL3356149
- Molecule type: Small molecule
- Molecular weight: 301.43
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 28.6
- LogP: 2.22
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.83

## 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: O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
- Properties:
- ChEMBL ID: CHEMBL3356150
- Molecule type: Small molecule
- Molecular weight: 387.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 85.69
- LogP: 1.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of BzATP-induced ethidium iodide uptake after 30 mins by spectrofluorometric analysis
- Assay organism: Mus musculus
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC(=O)NC(N/C(=N/C#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL255787
- Molecule type: Small molecule
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.66
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63.33; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Nc2ccc(/C(=C3C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C/3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4173394
- Preferred name: BRILLIANT BLUE G
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 854.04
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 141.91
- LogP: 5.97
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for the cannabinoid receptor in the presence of phenylmethanesulfonyl fluoride (PMSF) was determined in rat fore brain membranes
- Target name: Cannabinoid receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CO
- Properties:
- ChEMBL ID: CHEMBL348466
- Molecule type: Small molecule
- Molecular weight: 361.57
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.63
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 173; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
- Properties:
- ChEMBL ID: CHEMBL120526
- Preferred name: METHANANDAMIDE
- Molecule type: Small molecule
- Molecular weight: 361.57
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.63
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by celltiter-blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: HEK-293T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(NC(=O)OCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5180596
- Molecular weight: 601.87
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.93
- LogP: 8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(NC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL5192505
- Molecular weight: 600.89
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.73
- LogP: 7.57
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCO/N=C1/C(=C2/C(=O)Nc3ccccc32)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5205943
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.96
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 610; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CN1CCCCC1CCO/N=C1/C(=C2/C(=O)Nc3ccc(F)cc32)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5181676
- Molecular weight: 420.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.96
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CYP3A4 expressed in baculovirus infected insect cell microsomes using vivid DBOMF as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of NAD+ by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(SC(F)(F)F)c(Cl)c1)c1ccc(CN2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4634276
- Molecule type: Unknown
- Molecular weight: 428.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## 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 15100; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CC(c1ccc(C(=O)N2CCc3cc(C(C)(C)C)ccc32)cc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4640931
- Molecule type: Unknown
- Molecular weight: 390.57
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 5.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against Spodoptera frugiperda (fall armyworm) Sf9 cells at 1 to 10 uM after 72 hr by trypan blue dye exclusion test
- Assay organism: Spodoptera frugiperda
- Assay cell type: Sf9
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
- Properties:
- ChEMBL ID: CHEMBL429023
- Preferred name: ROTENONE
- Molecule type: Small molecule
- Molecular weight: 394.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 3.7
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- 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: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL1255855
- Preferred name: OLIGOMYCIN
- Molecule type: Small molecule
- Molecular weight: 791.08
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 180.05
- LogP: 5.88
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Penicillium chrysogenum assessed as inhibition of spore germination at 25 ug/well after 48 hrs by agar well diffusion method
- Assay organism: Penicillium chrysogenum
- Target name: Penicillium chrysogenum
- Target type: ORGANISM
- Target organism: Penicillium chrysogenum

## Reference Molecule A
- Canonical SMILES: NC(=S)N1N=C(Nc2nc(-c3ccccc3)cs2)C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3290808
- Molecule type: Small molecule
- Molecular weight: 379.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.54
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## 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: NC(=S)N1N=C(Nc2nc(-c3ccccc3)co2)C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3290805
- Molecule type: Small molecule
- Molecular weight: 363.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.68
- LogP: 3.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK/STAT signaling pathway in human U-937 cells assessed as inhibition of IL-4 stimulated STAT6 phosphorylation
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5420468
- Molecular weight: 569.64
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.32
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
- Properties:
- ChEMBL ID: CHEMBL5410836
- Molecular weight: 565.68
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.32
- LogP: 3.79
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK L1196M mutant (unknown origin) by homogeneous time resolved fluorescence assay
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCCNC2=O
- Properties:
- ChEMBL ID: CHEMBL3608519
- Molecule type: Small molecule
- Molecular weight: 516.02
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.31
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- 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; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(C(=O)CO)CC2
- Properties:
- ChEMBL ID: CHEMBL3608533
- Molecule type: Small molecule
- Molecular weight: 560.08
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 133.75
- LogP: 3.73
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5