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 HepG2 cells after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCC(O)CCl)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1807666
- Molecule type: Small molecule
- Molecular weight: 466.87
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 112.91
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: COc1cc(OCC2CO2)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@]1(O)C2=O
- Properties:
- ChEMBL ID: CHEMBL1807665
- Molecule type: Small molecule
- Molecular weight: 430.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 105.21
- LogP: 1.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human MST2 at 1 uM
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(Nc2ccc3ncc(-c4cnn(-c5ccc(C#N)cc5)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2436446
- Molecule type: Small molecule
- Molecular weight: 398.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.07
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## 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: Clc1ccc2ncc(Br)n2n1
- Properties:
- ChEMBL ID: CHEMBL2436439
- Molecule type: Small molecule
- Molecular weight: 232.47
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 2.15
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against U937 cells
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(F)c2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL205409
- Molecule type: Small molecule
- Molecular weight: 511.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8000; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
- Properties:
- ChEMBL ID: CHEMBL205723
- Molecule type: Small molecule
- Molecular weight: 562.6
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.17
- LogP: 5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: FLuc inhibitory activity for the follow-up compounds in a biochemical assay with 1mM ATP. (Class of assay: confirmatory)
- Target name: Luciferin 4-monooxygenase
- Target type: SINGLE PROTEIN
- Target organism: Photinus pyralis

## Reference Molecule A
- Canonical SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1342971
- Molecule type: Small molecule
- Molecular weight: 348.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 1.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; value 32609.2; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCOc1ccc2nc(NC(=O)c3cccnc3)sc2c1
- Properties:
- ChEMBL ID: CHEMBL1571010
- Molecule type: Small molecule
- Molecular weight: 299.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.11
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse C2C12 cells up to 10 uM
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(F)c(Cl)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337536
- Molecule type: Small molecule
- Molecular weight: 530.96
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 86.88
- LogP: 6.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.24

## 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: O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccc(OCc3ccc(F)cc3)c(F)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL3337533
- Molecule type: Small molecule
- Molecular weight: 620.63
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 96.11
- LogP: 7.21
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to RPA70 (unknown origin) by FITC-labeled probe based fluorescence polarization anisotropy
- Assay organism: Homo sapiens
- Target name: Replication protein A 70 kDa DNA-binding subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL1725519
- Molecule type: Small molecule
- Molecular weight: 489.35
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.57
- LogP: 4.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## 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 Kd; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4165677
- Molecule type: Small molecule
- Molecular weight: 558.24
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.57
- LogP: 5.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sheep brain dynamin 1 by malachite green GTPase assay
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
- Properties:
- ChEMBL ID: CHEMBL1095483
- Molecule type: Small molecule
- Molecular weight: 494.46
- Heavy atoms: 36
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 213.1
- LogP: 1.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N
- Properties:
- ChEMBL ID: CHEMBL1095866
- Molecule type: Small molecule
- Molecular weight: 508.49
- Heavy atoms: 37
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 213.1
- LogP: 2.29
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-1/beta-2/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL2348441
- Molecule type: Small molecule
- Molecular weight: 418.2
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.05
- LogP: 2.13
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.45; units nM; pChEMBL 9.35

## Query Molecule B
- Canonical SMILES: Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc12
- Properties:
- ChEMBL ID: CHEMBL2348446
- Molecule type: Small molecule
- Molecular weight: 307.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 79.25
- LogP: 1.8
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human placental aromatase Cytochrome P450 19A1; none
- Assay organism: Homo sapiens
- Target name: Aromatase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(c2ccc(O)c([N+](=O)[O-])c2)CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL151542
- Molecule type: Small molecule
- Molecular weight: 278.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.54
- LogP: 1.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- 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

## Query Molecule B
- Canonical SMILES: CCC1(c2ccccc2)CCC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1102
- Preferred name: GLUTETHIMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 217.27
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against multidrug-resistant HIV1 TM harboring L10I/K14R/R41K/M46L/I54V/L63P/A71V/V82A/L90M/I93L protease-encoding region mutant infected in human PHA-PBMC cells assessed as inhibition of p24 Gag protein production
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: PBMC
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1
- Properties:
- ChEMBL ID: CHEMBL2426453
- Molecule type: Small molecule
- Molecular weight: 616.78
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.63
- LogP: 3.97
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human LS180 cells assessed as growth inhibition after 72 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: LS180
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCc2cn([C@H]3C[C@H](n4cc(F)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL3416848
- Molecule type: Small molecule
- Molecular weight: 1059.28
- Heavy atoms: 75
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 268.04
- LogP: 4.52
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32810; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against PI-resistant HIV1 HXB2 infected in HEK293 cells assessed as inhibition of viral replication after 2 days
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HEK293
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## 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 IC50; relation =; value 9.2; units nM; pChEMBL 8.04

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2062277
- Molecule type: Small molecule
- Molecular weight: 629.8
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.28
- LogP: 2.56
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant HDAC9 (unknown origin) using AMC labeled AC-peptide as substrate at 10 uM incubated for 1 hr by fluorescence analysis
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL2364628
- Preferred name: RICOLINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.13
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## 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: COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3774414
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.81
- LogP: 3.38
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Tyrosine-protein kinase receptor TYRO3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1CN1CC(C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL1990223
- Molecule type: Small molecule
- Molecular weight: 380.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 4.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## 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 Ki; relation >; value 3162.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL1994040
- Molecule type: Small molecule
- Molecular weight: 450.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.23
- LogP: 4.27
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: susceptible
- Assay description: Antibacterial activity against Staphylococcus aureus (ATCC 25923) at concentration 1 uM/ml in dimethylformamide, + = resistant
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)Oc2cc(O)ccc2C1n1ccc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL194949
- Molecule type: Small molecule
- Molecular weight: 303.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.2
- LogP: 3.02
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

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

## Reference Molecule A Other ChEMBL Evidence
- type MIC; comment resistant

## Query Molecule B
- Canonical SMILES: N#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL370370
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.04
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0