jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude mouse model xenografted with human HepG2 cells assessed as pathological change in heart at 5 to 15 mg/kg, ip administered once every two days for 21 days
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNCCCN1C(=O)c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL5575221
- Molecular weight: 518.71
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 55.89
- LogP: 4.39
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)c5ccccc5)CC4)ccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL5595686
- Molecular weight: 456.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.17
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Secreted aspartic protease 2
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296588
- Preferred name: PEPSTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.9
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 223.26
- LogP: 1.47
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasodilatory activity in Wistar rat endothelium-denuded thoracic aorta assessed as reduction in phenylephrine-induced contraction in presence 1 uM sGC inhibitor ODQ
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Aorta
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@@H](OCCN(C)Cc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3623713
- Molecule type: Small molecule
- Molecular weight: 579.67
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 136.5
- LogP: 2.8
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@@H](OCCN(C)Cc2no[n+]([O-])c2C#N)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL3623712
- Molecule type: Small molecule
- Molecular weight: 464.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 126.15
- LogP: 1.84
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % residual kinase activity
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase Nek9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445670
- Preferred name: BAY-885
- Molecule type: Unknown
- Molecular weight: 515.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.71
- LogP: 3.28
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## 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 % residual kinase activity; relation =; value 92; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccccc1C(=O)Nc1n[nH]c2c(C)c(F)c(C3C(C#N)=C(C)N(C)C(C)=C3C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL4580220
- Preferred name: BAY-3827
- Molecule type: Unknown
- Molecular weight: 468.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.6
- LogP: 5.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of F-actin expression in 3D culture of human Colo-357 cells at 1 uM measured after 48 hrs by propidium staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: COLO357
- Target name: COLO357
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1cc3cc(CO)oc3cc1C(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL4100071
- Molecule type: Small molecule
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.13
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## 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: COc1cc2c(c(OC)c1OC)-c1cc3cc(CO)oc3cc1C(O)CC2
- Properties:
- ChEMBL ID: CHEMBL4070492
- Molecule type: Small molecule
- Molecular weight: 370.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.29
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-MuCi from PPARalpha (unknown origin) expressed in baculovirus infected Sf9 insect cells upto 30 uM measured after 10 hrs by microbeta scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C(F)(F)F)cc34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4788206
- Molecule type: Unknown
- Molecular weight: 576.66
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.01
- LogP: 6.85
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## 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: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4782004
- Molecule type: Unknown
- Molecular weight: 497.66
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 6.47
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human EPHA5 at 0.5 uM relative to control
- Assay organism: Homo sapiens
- Target name: Ephrin type-A receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c4ccccc34)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4075561
- Molecule type: Small molecule
- Molecular weight: 633.63
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 107.07
- LogP: 7.09
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.19

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in mouse CT26 cells assessed as increase in gammaH2AX level at 0.1 to 10 uM measured after 12 hrs by immunoblot analysis
- Assay organism: Mus musculus
- Assay cell type: CT26
- Target name: CT26
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2cccc(N(CCCl)CCCl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5429026
- Molecular weight: 531.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.54
- LogP: 5.22
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## 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: O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2N(CCCl)CCCl)CC1
- Properties:
- ChEMBL ID: CHEMBL5437893
- Molecular weight: 531.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.54
- LogP: 5.22
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2ccccc2Cc2ccccc2CC1
- Properties:
- ChEMBL ID: CHEMBL201525
- Molecule type: Small molecule
- Molecular weight: 251.37
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.31
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.47; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CN1CCc2ccccc2Cc2ccn(C)c2CC1
- Properties:
- ChEMBL ID: CHEMBL201483
- Molecule type: Small molecule
- Molecular weight: 254.38
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 2.65
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Heme oxygenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL1173655
- Preferred name: AFATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

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

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
- Properties:
- ChEMBL ID: CHEMBL3545328
- Preferred name: XL-019
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.41
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]endothelin-l binding to endothelin A receptor of rat thoracic aorta smooth muscle cells
- Assay tissue: Thoracic aorta
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1noc(NS(=O)(=O)c2ccc3ccc(N)cc3c2)c1C
- Properties:
- ChEMBL ID: CHEMBL281427
- Molecule type: Small molecule
- Molecular weight: 317.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.22
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccc(O)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL27248
- Molecule type: Small molecule
- Molecular weight: 254.27
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.43
- LogP: 1.49
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
- Assay organism: Homo sapiens
- Target name: Mucosa-associated lymphoid tissue lymphoma translocation protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL5087492
- Molecule type: Unknown
- Molecular weight: 456.76
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.37
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## 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: O=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL5092340
- Molecule type: Unknown
- Molecular weight: 422.32
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.37
- LogP: 5.13
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: In vitro inhibition assay using various enzyme.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase JAK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2cccc(-c3ccc(N4CCOCC4)cc3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3648428
- Molecule type: Small molecule
- Molecular weight: 363.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.76
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1450; units nM; pChEMBL 5.84; comment 221702

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3301607
- Preferred name: FILGOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 425.51
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.67
- LogP: 1.98
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against human tumor HT-29 cell line was measured as concentration to reduce [3H]thymidine uptake to 50% of that of the controls
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OCCCCCC(=O)N1C[C@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL307572
- Molecule type: Small molecule
- Molecular weight: 576.09
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.67
- LogP: 6.18
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.25; units nM; pChEMBL 9.6

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O
- Properties:
- ChEMBL ID: CHEMBL302363
- Molecule type: Small molecule
- Molecular weight: 548.04
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.67
- LogP: 5.4
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 10.68