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: Induction of cell cycle arrest in human MCF7 cells assessed as accumulation of cells in sub-G1 phase at 100 nM after 48 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2333019
- Molecule type: Small molecule
- Molecular weight: 515.46
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.99
- LogP: 4.06
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## 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([C@H]2[C@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2333487
- Molecule type: Small molecule
- Molecular weight: 531.45
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.22
- LogP: 3.77
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Aminoacylation activity against human prolyl-tRNA synthetase
- Target name: Bifunctional glutamate/proline--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Br)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL348184
- Molecule type: Small molecule
- Molecular weight: 421.09
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70000; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/c1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
- Properties:
- ChEMBL ID: CHEMBL150306
- Molecule type: Small molecule
- Molecular weight: 398.21
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 87.49
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in histamine-induced guinea pig assessed as change in rate of beating in right atrium at 10 ' -5 to 5 x 10' -5 M after 5 mins
- Assay organism: Cavia porcellus
- Assay tissue: Cardiac atrium
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c(C)n(CC(N)=O)c1C
- Properties:
- ChEMBL ID: CHEMBL3252120
- Molecule type: Small molecule
- Molecular weight: 180.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 48.02
- LogP: 1.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## 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: Cc1[nH]c2ccccc2c1C
- Properties:
- ChEMBL ID: CHEMBL3252119
- Molecule type: Small molecule
- Molecular weight: 145.2
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 0
- TPSA: 15.79
- LogP: 2.78
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CDCA-mediated interaction between FXR ligand binding domain and SRC1 at 25 uM by SPR spectroscopy
- Assay organism: Homo sapiens
- Target name: Bile acid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL251696
- Molecule type: Small molecule
- Molecular weight: 416.6
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 5.1
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.6

## 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)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL269105
- Molecule type: Small molecule
- Molecular weight: 444.61
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 5.01
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for Dopamine receptor D2 binding measured by sulpiride 23390 to rat striatal membrane
- Assay tissue: Striatum
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/CN2CCc3cc(Cl)c(O)cc3C(c3ccccc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL114228
- Molecule type: Small molecule
- Molecular weight: 433
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 5.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.55

## 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 345; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1Br)CCN(C/C=C/c1ccc(N(C)C)cc1)CC2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL114143
- Molecule type: Small molecule
- Molecular weight: 491.47
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 6.23
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full-length recombinant HDAC6 incubated for 2 hrs by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)CS
- Properties:
- ChEMBL ID: CHEMBL2417783
- Molecule type: Small molecule
- Molecular weight: 361.47
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 84.23
- LogP: 2.6
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2ccccc2)c1C(=O)NCCCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5407992
- Molecular weight: 345.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.46
- LogP: 2.84
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human HeLa cells assessed as reduction in accumulation at G1 phase at 0.1 to 10 uM measured after 24 hrs by propidium iodide staining based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2c(Br)c3c(c2-c2cc(OC)c(OC)c(OC)c2)CCc2sc(N)nc2-3)cc1
- Properties:
- ChEMBL ID: CHEMBL4740024
- Molecule type: Unknown
- Molecular weight: 556.48
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.76
- LogP: 5.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.31

## 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: COc1cc(-c2c3c(cn2S(=O)(=O)c2ccccc2)-c2nc(N)sc2CC3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4780878
- Molecule type: Unknown
- Molecular weight: 497.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 105.67
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Matrix metalloprotease-1
- Target name: Interstitial collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL279482
- Molecule type: Small molecule
- Molecular weight: 330.31
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1560; units nM; pChEMBL 5.81

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2C[C@H](C(=O)NO)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL19870
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.9
- LogP: 0.09
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit aorta Angiotensin II receptor, type 1
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL293511
- Molecule type: Small molecule
- Molecular weight: 524.65
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.95
- LogP: 5.44
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL105199
- Molecule type: Small molecule
- Molecular weight: 534.68
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 5.85
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RIPK2-mediated NF-kappaB signalling in C14-TriLAN-Gly-treated human THP-1 cells preincubated for 30 mins followed by C14-TriLAN-Gly addition measured after 24 hrs by luminescence based assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Receptor-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCc1cccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)c1
- Properties:
- ChEMBL ID: CHEMBL5631246
- Molecular weight: 466.59
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 70.93
- LogP: 6.87
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 432; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL5631295
- Molecular weight: 460.87
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.52
- LogP: 6.06
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for angiotensin II receptor of bovine adrenal cortex
- Assay organism: Bos taurus
- Assay tissue: Adrenal cortex
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL191
- Preferred name: LOSARTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 422.92
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(OCC(C)C)c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)n2c1
- Properties:
- ChEMBL ID: CHEMBL55939
- Molecule type: Small molecule
- Molecular weight: 466.55
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.06
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of microtubule-stimulated ATPase activity of N-terminal His-6-tagged human wild type Eg5 (1 to 368) expressed in Escherichia coli BL21 by pyruvate kinase/lactate dehydrogenase-linked assay
- Assay organism: Homo sapiens
- Target name: Kinesin-like protein KIF11
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2325429
- Preferred name: SB-743921
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 517.07
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.54
- LogP: 6.53
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.14; units nM; pChEMBL 9.85

## Query Molecule B
- Canonical SMILES: N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL392695
- Preferred name: S-TRITYL-L-CYSTEINE
- Molecule type: Small molecule
- Molecular weight: 363.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.32
- LogP: 4.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human A2780 cells assessed as sub-G1 peak appearance at 6 uM measured after 48 hrs by propidium iodide staining based FACS analysis
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)Nc5ccc6ncccc6c5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3951672
- Molecule type: Small molecule
- Molecular weight: 682.95
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 9.45
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.26

## 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)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)Nc5cncc6ccccc56)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3917882
- Molecule type: Small molecule
- Molecular weight: 682.95
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.59
- LogP: 9.45
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2C receptor
- Assay cell type: NIH3T3
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL328246
- Molecule type: Small molecule
- Molecular weight: 364.92
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.24
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.68

## 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 Ki; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CN1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL275696
- Molecule type: Small molecule
- Molecular weight: 324.86
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.99
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Activity Assay: Human Factor XIa activity was measured at an enzyme concentration of 0.1 U/mL in 150 mM NaCl, 5 mM KCl, 1 mg/mL PEG6000, 50 mM HEPES-NaOH (pH7.4) with 300 μM S-2366 (pyroGlu-Pro-Arg-pNA, Chromogenix).
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)Nc1ccc(-c2cnc(C(C)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5986345
- Molecular weight: 516.95
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.61
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85; comment 934051

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cc(C#N)nn5)cc(=O)n43)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5978713
- Molecular weight: 552.98
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 143.51
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.6