jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Folate receptor in mouse RAW264.7 cells assessed as relative fluorescence intensity preincubated with compound for 1 hr followed by folic acid addition and measured after 1 hr by flow cytometry analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Folate receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CNC(=O)Cc4cc5c(=O)[nH]c(N)nc5[nH]4)C(=O)O)cc3)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5639825
- Molecular weight: 1119.33
- Heavy atoms: 79
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 310.11
- LogP: 6.36
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## 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)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)c4ccc(CCCCc5cc6c(=O)[nH]c(N)nc6[nH]5)s4)C(=O)O)cc3)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5647334
- Molecular weight: 1186.49
- Heavy atoms: 83
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 281.01
- LogP: 9.94
- Rotatable bonds: 25
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aurora A kinase
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2nc3cc(-c4cccc(O)c4)cnc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL237361
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.04
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: c1cnc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL237142
- Molecule type: Small molecule
- Molecular weight: 278.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 3.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]citalopram from 5HTT in rat brain membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL520644
- Molecule type: Small molecule
- Molecular weight: 492.62
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.51
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 58.1; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5ccccn5c4=O)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL490472
- Molecule type: Small molecule
- Molecular weight: 557.09
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.74
- LogP: 5.93
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of electric eel AChE by colorimetric method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(ccc3c(CCNCC(C)C)cc(O)c(OC)c32)cc1O
- Properties:
- ChEMBL ID: CHEMBL463919
- Molecule type: Small molecule
- Molecular weight: 369.46
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 70.95
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61990; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: COc1cc2c(ccc3c4c(c(O)c(OC)c32)CN(CC(C)C)CC4)cc1O
- Properties:
- ChEMBL ID: CHEMBL517486
- Molecule type: Small molecule
- Molecular weight: 381.47
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in levator ani muscle mass in Sprague-Dawley rat ORX model at 1 mg/kg/day, TD administered daily for 2 weeks
- Assay organism: Rattus norvegicus
- Assay tissue: Levator ani muscle
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(N[C@@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3764185
- Molecule type: Small molecule
- Molecular weight: 264.76
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.05
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## 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: Cc1c(N[C@@H]2CCC[C@]2(C)O)ccc(C#N)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3765171
- Molecule type: Small molecule
- Molecular weight: 264.76
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 56.05
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-MPEP from mGluR5 in rat brain
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Cl)c1cc(-c2cc(F)cc(F)c2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1771275
- Molecule type: Small molecule
- Molecular weight: 486.91
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 6.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 344; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CCCCc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1
- Properties:
- ChEMBL ID: CHEMBL1771270
- Molecule type: Small molecule
- Molecular weight: 297.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.78
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against mouse peritoneal macrophages assessed as inhibition of LPS-stimulated ROS production at 10 uM incubated for 6 hrs by DCFH-DA staining based fluorescence analysis
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: Peritoneal macrophage
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(S(=O)(=O)CCN=C=S)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4860091
- Molecule type: Unknown
- Molecular weight: 731.86
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 216.67
- LogP: 2.09
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.13

## 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(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc([S+]([O-])CCCN=C=S)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4849182
- Molecule type: Unknown
- Molecular weight: 729.88
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 205.59
- LogP: 2.81
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PubChem BioAssay. IC50 with Alamar Blue Measured in Microorganism System Using Plate Reader - 2162-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL535315
- Molecule type: Small molecule
- Molecular weight: 415.31
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.81
- LogP: 5.4
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.57

## 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 AC50; relation =; value 375; units nM; pChEMBL 6.43; comment active

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cccc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL1366182
- Molecule type: Small molecule
- Molecular weight: 400.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.74
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCCCN1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1581164
- Molecule type: Small molecule
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 55.45
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 IC50; relation >; value 50000; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL267930
- Preferred name: SPIPERONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 395.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Compound 75 was serially diluted 3 fold in DMSO for 10 points and 1 μL was plated in a 384 well microtiter plate. Positive control (100% inhibition standard) was 100 μM final concentration of SAH and negative control (0% inhibition standard) contained 1 μL of DMSO. Compound 75 was then incubated for 30 minutes with 40 μL per well of EZH2 wild-type and mutants at 8 nM in pH 7.6 assay buffer (20 mM BICINE, 100 mM KCl, 1 mM DTT, 0% Tween 20, 0.01% BSG). A substrate mix at 10 μL per well was added which contained 5-adenosylmethionine-Cl (SAM) at 150 nM and tritiated SAM at 100 nM, and biotinylated oligonucleosome at 150 nM in pH 7.6 assay buffer. Quenched enzyme reaction was transferred to a streptavidin-coated Flashplate (Perkin Elmer, catalog number SMP410), allowed to bind for one hour, and detected on a TopCount NXT HTS (Perkin Elmer).
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCNCCc2ccc(Cl)cc2)CC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3644617
- Molecule type: Small molecule
- Molecular weight: 549.03
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 197.9
- LogP: -0.38
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8950; units nM; pChEMBL 5.05; comment 274071
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6; comment 274072
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39; comment 274073
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL418052
- Preferred name: S-ADENOSYLHOMOCYSTEINE
- Molecule type: Small molecule
- Molecular weight: 384.42
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 182.63
- LogP: -1.44
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IFN-gamma-stimulated IDO1 in human HeLa cells after 24 hrs by Ehrlich's reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1NC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
- Properties:
- ChEMBL ID: CHEMBL4237632
- Molecule type: Small molecule
- Molecular weight: 381.39
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.54
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2662; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1c2c(n3ccccc13)C(=O)c1ncccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3612772
- Molecule type: Small molecule
- Molecular weight: 362.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.78
- LogP: 1.4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SNU16 cells after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-16
- Target name: SNU-16
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5)ccc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4063676
- Molecule type: Small molecule
- Molecular weight: 455.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 4.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 642.1; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(OC)c5F)ccc34)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4076610
- Molecule type: Small molecule
- Molecular weight: 473.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 4.77
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Formation of erythema
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was tested for photo antiproliferative activity and ability to induce erythema on guinea pig skin; --- = absent
- Assay organism: Cavia porcellus
- Target name: Cavia porcellus
- Target type: ORGANISM
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)oc2cc3oc4ccccc4c3c(O)c12
- Properties:
- ChEMBL ID: CHEMBL336233
- Molecule type: Small molecule
- Molecular weight: 266.25
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 3.71
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## 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 Formation of erythema; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(=O)oc2c(O)c3oc4ccccc4c3cc12
- Properties:
- ChEMBL ID: CHEMBL138134
- Molecule type: Small molecule
- Molecular weight: 266.25
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.58
- LogP: 3.71
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3 (unknown origin) in presence of ATP
- Assay organism: Homo sapiens
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1n[nH]c2cccc(C#Cc3cccc(NC(=O)c4ccc(N5CCOCC5)c(C(F)(F)F)c4)c3)c12
- Properties:
- ChEMBL ID: CHEMBL4793906
- Molecule type: Unknown
- Molecular weight: 505.5
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.27
- LogP: 4.65
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 535; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.46