jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRKACB incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: cAMP-dependent protein kinase catalytic subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.21; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cJNK phosphorylation by pepJIP1 displacement DELFIA assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL493945
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.06
- LogP: 3.65
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CO/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1
- Properties:
- ChEMBL ID: CHEMBL445426
- Molecule type: Small molecule
- Molecular weight: 350.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 90.46
- LogP: 3
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain homogenate
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL384566
- Molecule type: Protein
- Molecular weight: 1339.62
- Heavy atoms: 93
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 558.96
- LogP: -4.8
- Rotatable bonds: 27
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81.2; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL444626
- Molecule type: Protein
- Molecular weight: 1356.65
- Heavy atoms: 94
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 19
- TPSA: 593.77
- LogP: -5.57
- Rotatable bonds: 33
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4777609
- Molecule type: Unknown
- Molecular weight: 487.65
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.42
- LogP: 4
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4746111
- Molecule type: Unknown
- Molecular weight: 508.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.39
- LogP: 5.13
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino CF1 mouse assessed as motor impairment at 300 mg/kg, ip after 4 hrs by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1snc(Nc2ccccn2)n1-c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL470725
- Molecule type: Small molecule
- Molecular weight: 271.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.7
- LogP: 1.83
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## 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: c1ccc2c(Nc3nsc(Nc4cccc5ccccc45)n3)cccc2c1
- Properties:
- ChEMBL ID: CHEMBL511813
- Molecule type: Small molecule
- Molecular weight: 368.47
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 49.84
- LogP: 6.33
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
- Assay organism: Rattus norvegicus
- Target name: Bifunctional epoxide hydrolase 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: S=C(Nc1ccccc1)NC1C2CC3CC(C2)CC1C3
- Properties:
- ChEMBL ID: CHEMBL4127661
- Molecule type: Small molecule
- Molecular weight: 286.44
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 24.06
- LogP: 3.8
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 355.6; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: S=C(NCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL4127510
- Molecule type: Small molecule
- Molecular weight: 474.78
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 2
- TPSA: 48.12
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O
- Properties:
- ChEMBL ID: CHEMBL3894364
- Molecule type: Small molecule
- Molecular weight: 430.8
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.52
- LogP: 1.97
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](Cl)C(=O)c2c(O)ccc3c2[C@@]12Oc1cccc4c1[C@](O3)(O2)[C@H](OC)CC4=O
- Properties:
- ChEMBL ID: CHEMBL3892151
- Molecule type: Small molecule
- Molecular weight: 444.82
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 100.52
- LogP: 2.62
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells after 5 days by MTT assay
- 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: CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL52
- Preferred name: NORDIHYDROGUAIARETIC ACID
- Molecule type: Small molecule
- Molecular weight: 302.37
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 80.92
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51300; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL88460
- Molecule type: Small molecule
- Molecular weight: 470.52
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 4.45
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2C9 at 10 uM
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Oc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1171754
- Preferred name: JNJ-39220675
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 369.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 45.67
- LogP: 3.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.82

## 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: N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CCC4)CC3)cn2)c1
- Properties:
- ChEMBL ID: CHEMBL1171756
- Molecule type: Small molecule
- Molecular weight: 376.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.46
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for its activity at solubilized receptor (CHAPS/salt-solubilized preparation) from rat frontal cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Frontal cortex
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2
- Preferred name: PRAZOSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 383.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.95
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39810.72; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL51
- Preferred name: KETANSERIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 395.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.17
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Leucine aminopeptidase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)CSc2nc(O)cc(C)c2C#N)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1410111
- Molecule type: Small molecule
- Molecular weight: 359.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.47
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16200; units nM; pChEMBL 4.79; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1468555
- Molecule type: Small molecule
- Molecular weight: 314.17
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 66.4
- LogP: 3.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of elastase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc2ccc(O)cc2)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)N2C=CC[C@H](NC1=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL2385896
- Molecule type: Small molecule
- Molecular weight: 961.13
- Heavy atoms: 69
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 295.97
- LogP: 0.47
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55500; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: CO[C@@H]1CC[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](O)Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N21
- Properties:
- ChEMBL ID: CHEMBL2385895
- Molecule type: Small molecule
- Molecular weight: 993.17
- Heavy atoms: 71
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 13
- TPSA: 305.2
- LogP: 0.32
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Acodontaster conspicuus
- Target type: ORGANISM
- Target organism: Acodontaster conspicuus

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H](C)C(=O)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL526910
- Preferred name: ASTEROSIDE C
- Molecule type: Small molecule
- Molecular weight: 1281.4
- Heavy atoms: 87
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 28
- TPSA: 438.79
- LogP: -5.77
- Rotatable bonds: 18
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.03

## 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
- type Activity; comment Not Active
- type Activity; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)C[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@@]21C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL498983
- Preferred name: GLYCOSIDE B2
- Molecule type: Small molecule
- Molecular weight: 1267.37
- Heavy atoms: 86
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 28
- TPSA: 438.79
- LogP: -6.02
- Rotatable bonds: 18
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3137331
- Preferred name: DEFACTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 510.5
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 142.1
- LogP: 2.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL4742157
- Preferred name: GSK-2256098
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 414.9
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.1
- LogP: 4.6
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BACE1
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3693258
- Molecule type: Small molecule
- Molecular weight: 371.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.72
- LogP: 1.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)O[C@H]4C[C@H]43)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3693257
- Molecule type: Small molecule
- Molecular weight: 371.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.72
- LogP: 1.83
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.43