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: Inhibitory activity against DHFR (Dihydrofolate reductase) from Mycobacterium avium
- Assay organism: Mycobacterium avium
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium avium

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2nc(CN(c3ccccc3)c3ccccc3)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL424113
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.84
- LogP: 2.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4ccccc43)cnc2n1
- Properties:
- ChEMBL ID: CHEMBL301769
- Molecule type: Small molecule
- Molecular weight: 367.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 106.84
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV1 in vero cells
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: Vero
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(COCCO)c2cc(F)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL202993
- Molecule type: Small molecule
- Molecular weight: 281.24
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.76
- LogP: 0.81
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cn(COCCO)c2cc(Cl)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL202552
- Molecule type: Small molecule
- Molecular weight: 325.75
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.76
- LogP: 1.8
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace [125I]-labeled angiotensin II from its receptor of a rat uterus membrane
- Assay tissue: Uterus
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(CO)c(Cl)n1Cc1cc(OC)c(-c2ccccc2C(=O)O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL311743
- Molecule type: Small molecule
- Molecular weight: 458.94
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.81
- LogP: 4.8
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCCCc1nc(Cl)c(CO)n1Cc1cc(OC)c(-c2ccccc2C(=O)O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL311702
- Molecule type: Small molecule
- Molecular weight: 458.94
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.81
- LogP: 4.8
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-diabesity activity in db/db mouse assessed as decrease in cumulative food intake at 100 nmol/kg, sc administered once daily for 7 days
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5181266
- Molecular weight: 5420.14
- Heavy atoms: 383
- Hydrogen bond donors: 66
- Hydrogen bond acceptors: 73
- TPSA: 2042.09
- LogP: -11.45
- Rotatable bonds: 197
- Ring count: 10
- Aromatic rings: 10
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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: CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5182331
- Molecular weight: 5588.28
- Heavy atoms: 394
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 76
- TPSA: 2135.18
- LogP: -9.84
- Rotatable bonds: 206
- Ring count: 9
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to 1GGG sequence of human telomeric DNA assessed as G-quadruplex stabilization at 25 degC after 30 mins by electrophoretic mobility shift assay in presence of Li+ ions
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCN(C)C)C5=O
- Properties:
- ChEMBL ID: CHEMBL225001
- Molecule type: Small molecule
- Molecular weight: 532.6
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.24
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O
- Properties:
- ChEMBL ID: CHEMBL359594
- Molecule type: Small molecule
- Molecular weight: 612.73
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 81.24
- LogP: 5.9
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Compound_Concentrati
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor, Selectivity Studies. (Class of assay: confirmatory)
- Target name: High affinity choline transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(CNC(=O)c2ccc(OC)c(OCc3cccnc3)c2)on1
- Properties:
- ChEMBL ID: CHEMBL3182340
- Molecule type: Small molecule
- Molecular weight: 367.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.48
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## 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 Compound_Concentrati; value 5; units uM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCc2ccncn2)cc1OC1CCN(C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3184436
- Molecule type: Small molecule
- Molecular weight: 384.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.58
- LogP: 2.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC1 in human NAMALVA cells assessed as increase in acetyl-alpha-tubulin level at IC50 incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NAMALVA
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5555399
- Molecular weight: 412.81
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.96
- LogP: 3.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## 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: COc1ccc(Nc2ncnc3c2ncn3Cc2ccc(C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5571145
- Molecular weight: 390.4
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.19
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in heterozygous hepatocyte-specific Cisd2 knockout C57BL/6 mouse assessed as effect on GOT level in serum at 20 mg/kg, po administered for 2 weeks
- Assay organism: Mus musculus
- Assay tissue: Serum
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(N)sc(C(=O)Nc2ccc(F)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630422
- Molecular weight: 308.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.85

## 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: COC(=O)c1c(N)sc(C(=O)Nc2ccc(O)cc2)c1C
- Properties:
- ChEMBL ID: CHEMBL5630832
- Molecular weight: 306.34
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.38
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against yafQ gene-deficient Escherichia coli K-12 BW25113 biofilm assessed as log reduction of viable cells after 24 hrs
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O
- Properties:
- ChEMBL ID: CHEMBL1200699
- Preferred name: DOXYCYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 462.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 213.12
- LogP: -1.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## 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: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL374478
- Preferred name: RIFAMPIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 822.95
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.15
- LogP: 4.34
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to dansylated bovine testes CaM by fluorescence analysis in presence of calcium2+
- Assay organism: Bos taurus
- Assay tissue: Testis
- Target name: Calmodulin
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
- Properties:
- ChEMBL ID: CHEMBL41631
- Molecule type: Small molecule
- Molecular weight: 340.88
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 3.29
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL422
- Preferred name: TRIFLUOPERAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 9.72
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at wild-type Androgen receptor (unknown origin) expressed in African green monkey COS-7 cells measured as gene transcription level
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NC(C)(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL5192915
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.83
- LogP: 4.73
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1957608
- Molecule type: Small molecule
- Molecular weight: 436.94
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.94
- LogP: 4.11
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aurora B (unknown origin) using Kemptide as substrate after 60 mins by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.7; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: CCCCOC(=O)Cc1cc(Nc2nc(Nc3ccc(C(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)ncc2F)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL4443086
- Molecule type: Unknown
- Molecular weight: 581.67
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 157.06
- LogP: 4.81
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of SP1 protein expression in human JJN-3 cells at 10 uM after 48 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: JJN-3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL319244
- Preferred name: CAFFEIC ACID PHENETHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 284.31
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.9
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.5

## 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/c1cc(O)ccc1O)OCCCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4569185
- Molecule type: Unknown
- Molecular weight: 298.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.29
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1
- Properties:
- ChEMBL ID: CHEMBL554332
- Molecule type: Small molecule
- Molecular weight: 566.6
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 5.83
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1ccc(C(NC(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccc(F)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL553196
- Molecule type: Small molecule
- Molecular weight: 580.63
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 6.55
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.7