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: Cytotoxicity against human HCT116 cells after 72 hrs by MTT 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: COc1ccc(-c2coc3cc(OCCc4ccccc4)ccc3c2=O)cc1N(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL2043194
- Molecule type: Small molecule
- Molecular weight: 512.43
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.22

## 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: C=C(C)COc1ccc2c(=O)c(-c3ccc(OC)c(N(CCCl)CCCl)c3)coc2c1
- Properties:
- ChEMBL ID: CHEMBL2043191
- Molecule type: Small molecule
- Molecular weight: 462.37
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 5.71
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cathepsin H after 10 mins
- Assay organism: Homo sapiens
- Target name: Pro-cathepsin H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N
- Properties:
- ChEMBL ID: CHEMBL374508
- Preferred name: E-64
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 172.43
- LogP: -1.46
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=CC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CN
- Properties:
- ChEMBL ID: CHEMBL450997
- Molecule type: Small molecule
- Molecular weight: 372.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 108.59
- LogP: 0.15
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG channel expressed in CHO cells by patch clamp method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL3416051
- Molecule type: Small molecule
- Molecular weight: 292.18
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.25
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3980; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: C=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3416047
- Molecule type: Small molecule
- Molecular weight: 351.75
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.55
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HDHD4 (unknown origin) using Neu5Ac-9-P as substrate assessed as release of phosphate after 30 mins by maiachite green assay
- Assay organism: Homo sapiens
- Target name: N-acylneuraminate-9-phosphatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(OC)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O1
- Properties:
- ChEMBL ID: CHEMBL3037907
- Molecule type: Small molecule
- Molecular weight: 415.33
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 192.08
- LogP: -2.55
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93700; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CCP(=O)(O)O)O1
- Properties:
- ChEMBL ID: CHEMBL2402114
- Molecule type: Small molecule
- Molecular weight: 401.31
- Heavy atoms: 26
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 203.08
- LogP: -2.64
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration of compound rwas calculated on 3T3 cells by [3H]Thd incorporation
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=S)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2111785
- Molecule type: Small molecule
- Molecular weight: 262.26
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.48
- LogP: -0.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(=S)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL2112587
- Molecule type: Small molecule
- Molecular weight: 262.26
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.48
- LogP: -0.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HSV1 DNA polymerase by scintillation proximity assay
- Assay organism: Human alphaherpesvirus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1)c1c[nH]c2sc(CN3CCOCC3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL247130
- Molecule type: Small molecule
- Molecular weight: 417.92
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.43
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CN(Cc1cc2c(=O)c(C(=O)NCc3cccc(Cl)c3)cn(C)c2s1)C[C@@H](O)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL248161
- Molecule type: Small molecule
- Molecular weight: 497.02
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 87.46
- LogP: 3.74
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human KB-VIN cells assessed as increase in cleaved PARP expression at 0.01 to 0.5 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: KB-VIN
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2CCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788251
- Molecule type: Unknown
- Molecular weight: 501.61
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 5.12
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## 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)Nc2ccccc2CCc2ccc(C(=O)Nc3cc(F)ccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4757836
- Molecule type: Unknown
- Molecular weight: 519.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 5.25
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
- Assay organism: Homo sapiens
- Target name: Alpha-synuclein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC(C#N)=C/C=C/C=C/c1cn(Cc2ccccc2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5436166
- Molecular weight: 335.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.51
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9.2; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: N#CC(C#N)=C/C=C/C=C/c1ccc2ccn(Cc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5415091
- Molecular weight: 335.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 52.51
- LogP: 5.23
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum IMT 8425 harboring Ppcrt I371R mutant gene and Pfnhe-1 ms4760 microsatellite mutant assessed as incorporation of [3]H hypoxanthine after 48 hrs by scintillation counter
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL307261
- Preferred name: ARTENIMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 284.35
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 2.19
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL303933
- Preferred name: PIPERAQUINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 535.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 38.74
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell migration at human PC-3M cells measured after 5 days by Hoechst 33342 staining based microscopic method
- Assay organism: Homo sapiens
- Assay cell type: PC-3M
- Target name: PC-3M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccnc1)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL373784
- Molecule type: Small molecule
- Molecular weight: 204.25
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.99
- LogP: 2.4
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 1980; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCO
- Properties:
- ChEMBL ID: CHEMBL1451774
- Molecule type: Small molecule
- Molecular weight: 434.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.83
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SARS-CoV-2 3CL protease incubated for 10 mins by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc([C@@H](C)C(=O)Oc3cncc(Cl)c3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL5270421
- Molecular weight: 341.79
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)Oc2c(C)cccc2C(=O)Oc2cncc(Cl)c2)c1O
- Properties:
- ChEMBL ID: CHEMBL5288669
- Molecular weight: 397.81
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.72
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against estrogen receptor-negative human MDA-MB-261 cells expressing p53 mutant after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
- Properties:
- ChEMBL ID: CHEMBL551136
- Molecule type: Small molecule
- Molecular weight: 485.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 93.3
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7400; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL84
- Preferred name: TOPOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 421.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.89
- LogP: 1.85
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FLT3 (unknown origin)
- 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: Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cc(-n4cncc4C)cc(C(F)(F)F)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5624983
- Molecular weight: 466.42
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.63
- LogP: 5.29
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 495; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1oncc1C(=O)Nc1ccc2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5630084
- Molecular weight: 452.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.63
- LogP: 4.98
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at wild type human alpha4beta2 transfected in rat GH4-C1 cells at holding potential of -70 mV by whole cell patch clamp electrophysiology method
- Assay organism: Homo sapiens
- Assay cell type: GH4-C1
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1
- Properties:
- ChEMBL ID: CHEMBL1917231
- Molecule type: Small molecule
- Molecular weight: 235.28
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CN1CCC[C@H]1[C@H]1COc2c(N)cccc2O1
- Properties:
- ChEMBL ID: CHEMBL4741357
- Molecule type: Unknown
- Molecular weight: 234.3
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.72
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro displacement of [3H]nisoxetine from human norepinephrine transporter expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Sc2ccccc2CNCCF)c(N)c1
- Properties:
- ChEMBL ID: CHEMBL192528
- Molecule type: Small molecule
- Molecular weight: 290.41
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 38.05
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3910; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1N
- Properties:
- ChEMBL ID: CHEMBL363396
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.26
- LogP: 4.38
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.3