jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human A1A adenosine receptor expressed in HEK cell membranes incubated for 60 mins by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL464859
- Preferred name: NECA
- Molecule type: Small molecule
- Molecular weight: 308.3
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 148.41
- LogP: -1.84
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.12; units nM; pChEMBL 9.92

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1
- Properties:
- ChEMBL ID: CHEMBL4473739
- Molecule type: Unknown
- Molecular weight: 254.25
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 134.49
- LogP: -2.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-TTNPB from RARgamma/RXRalpha (unknown origin) expressed in baculovirus expression system by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-alpha/gamma
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(=O)O)cc3)cc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3814015
- Molecule type: Small molecule
- Molecular weight: 559.73
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.5
- LogP: 6.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cccc(-c2cc(-c3ccc(C(=O)O)cc3)nn2-c2ccc(S(C)(=O)=O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3815166
- Molecule type: Small molecule
- Molecular weight: 474.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 89.26
- LogP: 5.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Helicobacter pylori FabZ at 50 uM
- Assay organism: Helicobacter pylori
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)S/C1=N/c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL475860
- Molecule type: Small molecule
- Molecular weight: 527
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 90.57
- LogP: 5.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.28

## 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: COCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)S/C1=N/c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL474031
- Molecule type: Small molecule
- Molecular weight: 514.96
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.34
- LogP: 5.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human SN12C cells at 10 uM after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SN12C
- Target name: SN12C
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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: CCCCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
- Properties:
- ChEMBL ID: CHEMBL2436872
- Molecule type: Small molecule
- Molecular weight: 308.41
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.87
- LogP: 1.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=Nc3nc4ccccc4n3C(C)(c3ccc(C)cc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1652648
- Molecule type: Small molecule
- Molecular weight: 379.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.25
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- 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 Inhibition; units %; comment Not Active
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(F)cc1)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL2426691
- Molecule type: Small molecule
- Molecular weight: 256.32
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.78

## 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 of BRD4 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4521096
- Molecule type: Unknown
- Molecular weight: 442.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.66
- LogP: 5.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(Nc2nccc(-c3c(C)nnn3C3CCNCC3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4441390
- Molecule type: Unknown
- Molecular weight: 363.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.55
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in female ICR-SPF mouse assessed as mortality incidences at 30 mg/kg, iv administered as single dose measured 14 days post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C=CC2
- Properties:
- ChEMBL ID: CHEMBL3314099
- Molecule type: Small molecule
- Molecular weight: 356.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 4.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## 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: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3314100
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 44.76
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversal of multidrug resistance in human KB-CV60 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB-CV60
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C1[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@]23O[C@@]1(O)C[C@H](OC(C)=O)[C@]1(C)[C@H]([C@@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1OC(C)=O)[C@@H]3OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL504909
- Molecule type: Small molecule
- Molecular weight: 663.12
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 160.96
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.21

## 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(=O)OCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)\C=C\1
- Properties:
- ChEMBL ID: CHEMBL506123
- Molecule type: Small molecule
- Molecular weight: 564.58
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 164.26
- LogP: 1.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells assessed as cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc2ccccc2c2c(=O)c3ccc(Cl)cc3sc12
- Properties:
- ChEMBL ID: CHEMBL3627830
- Molecule type: Small molecule
- Molecular weight: 327.79
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.19
- LogP: 4.62
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## 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 IC50; relation =; value 3890; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 min in presence of NADPH by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
- Properties:
- ChEMBL ID: CHEMBL4636163
- Molecule type: Unknown
- Molecular weight: 226.71
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 1.49
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21100; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: Cl.c1cncc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)c1
- Properties:
- ChEMBL ID: CHEMBL4643543
- Molecule type: Unknown
- Molecular weight: 226.71
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 1.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Flavin-containing monooxygenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL2107387
- Preferred name: VORTIOXETINE HYDROBROMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 15.27
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_not_detected
- type Drug metabolism; text metabolite_not_detected
- type Drug metabolism; text metabolite_not_detected
- 2 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
- Properties:
- ChEMBL ID: CHEMBL3527000
- Preferred name: E-7016
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.45
- LogP: 2.65
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude BALB/c mouse xenografted with human A-431 cells assessed as body weight loss at 80 mg/kg measured after 21 days
- Assay organism: Mus musculus
- Assay cell type: A-431
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5208454
- Molecular weight: 444.72
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 5.18
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.37

## 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: C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5182567
- Molecular weight: 408.26
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.7
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## 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 GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
- Assay organism: Mus musculus
- Target name: Dual specificity protein kinase CLK1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cn1cc(Cc2ccc3c(c2)OCO3)nc1N
- Properties:
- ChEMBL ID: CHEMBL4063256
- Molecule type: Small molecule
- Molecular weight: 231.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 1.32
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: O=C1NC(Nc2ccc(F)cc2)=N/C1=C\c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL5180765
- Molecular weight: 325.3
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)NC1(c2nc(-c3ccc(Cl)cc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL2206479
- Molecule type: Small molecule
- Molecular weight: 558.05
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.15
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cn1cncc1-c1cccc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL2206471
- Molecule type: Small molecule
- Molecular weight: 484.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.08
- LogP: 2.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(Cl)c(-c2ccc3ncncc3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5574858
- Molecular weight: 335.19
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.24
- LogP: 4.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2090; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5575075
- Molecular weight: 472.29
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.3
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.77