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: Inhibition of human recombinant p38alpha by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL1088750
- Preferred name: ARRY-797
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 416.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.39
- LogP: 4.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.5; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL514201
- Preferred name: TALMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.01
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 65.86
- LogP: 3.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human LNCAP cells assessed as increase in c-PARP formation at 0.6 uM to 20 uM after 24 hrs by SDS-PAGE and Western blotting method
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: LNCaP
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2ccccc2)C(C)(C)CCC1n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL3416289
- Molecule type: Small molecule
- Molecular weight: 441.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 7.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## 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: CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)Nc2cccc(F)c2)C(C)(C)CCC1n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL3416292
- Molecule type: Small molecule
- Molecular weight: 459.61
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 7.34
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Target name: Chymotrypsinogen A
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL333706
- Molecule type: Small molecule
- Molecular weight: 697.97
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 154.14
- LogP: 4.9
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.15

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL118421
- Molecule type: Small molecule
- Molecular weight: 705.93
- Heavy atoms: 50
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 175.56
- LogP: 4
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse BaF3 cells assessed as inhibition of ALK-driven cell growth incubated for 3 to 5 weeks
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: EML4-ALK
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL601719
- Preferred name: CRIZOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 450.35
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.99
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 253; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
- Properties:
- ChEMBL ID: CHEMBL1738797
- Preferred name: ALECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 482.63
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.36
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida krusei by modified CLSI based method
- Assay organism: Pichia kudriavzevii
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- Canonical SMILES: CCCCCC1=CC(=O)C2=C(OC(C)(C)c3ccc(C)cc32)C1=O
- Properties:
- ChEMBL ID: CHEMBL127671
- Molecule type: Small molecule
- Molecular weight: 324.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.63
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.6

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@H]1[C@@H](CC=C(C)[C@@H]1O)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL4290495
- Molecule type: Small molecule
- Molecular weight: 484.66
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 6.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IGF-1R Kinase Biochemical Assay: Kinase buffer was composed of 50 mM HEPES pH 7.9 containing 3 mM MnCl2, 1 mM DTT, 3 microM Na3VO4, and 0.2 mg/mL BSA. 3x KB is buffer of the same composition and pH as KB, but with three times the concentration of each component. Prior to starting the kinase inhibition assay, IGF-1R was pre-phosphorylated in order to linearize reaction kinetics. To achieve this, the desired total quantity of enzyme was prepared at an enzyme concentration of 360 nM in KB containing 100 microM ATP, and this preparation was incubated for 30 min at 28° C. 3x Enzyme Mix was obtained by diluting this preactivated enzyme 20-fold in 3x KB. The kinase assay was run with a final enzyme concentration of 6 nM, in the presence of 6 microM ATP, 1 nM 33P-γ-ATP and 10 microM substrate, a carboxy-terminally biotinylated peptide of the following sequence: KKKSPGEYVNIEFGGGGGK-biotin (SEQ ID NO:5). The peptide was obtained in batches of >95% peptide purity from American Peptide Company, Inc. (Sunnyvale, Calif., USA).
- Assay organism: Homo sapiens
- Target name: Insulin-like growth factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL3672895
- Molecule type: Small molecule
- Molecular weight: 534.61
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 85.52
- LogP: 4.49
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1103; units nM; pChEMBL 5.96; comment 363846

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCCCC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3672896
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 76.29
- LogP: 6.18
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Proteinase-activated receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL493076
- Molecule type: Small molecule
- Molecular weight: 518.37
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.31
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## 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: CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL493982
- Preferred name: VORAPAXAR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 492.59
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.52
- LogP: 5.63
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MKN45 cells assessed as growth inhibition after 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c(F)c1)c1cccn(-c2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL3093583
- Molecule type: Small molecule
- Molecular weight: 524.51
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.62
- LogP: 4.41
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)Nc2ccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c(F)c2)c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3093585
- Molecule type: Small molecule
- Molecular weight: 527.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.55
- LogP: 3.75
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Target name: Cytochrome P450 1A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(CO)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3526481
- Molecule type: Small molecule
- Molecular weight: 602.2
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 7.92
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.14

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_not_detected

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1773683
- Preferred name: EZUTROMID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.17
- LogP: 4.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 10 uM after 6 days by MTT colorimetric microassay
- Assay organism: Mycobacterium tuberculosis
- Target name: Mycobacterium tuberculosis
- Target type: ORGANISM
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCCCCCCCC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1915679
- Molecule type: Small molecule
- Molecular weight: 828.91
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 165.7
- LogP: 5.78
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CCCCCCCCCCCCCCCCC(=O)N4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)CC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1915684
- Molecule type: Small molecule
- Molecular weight: 941.13
- Heavy atoms: 68
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 165.7
- LogP: 8.9
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pim2 (unknown origin) using luciferase-luciferin based ATP detection reagent by Kinase-Glo assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL3355541
- Molecule type: Small molecule
- Molecular weight: 405.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.69
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1491; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: Clc1cccc(-c2cnn3ccc(NCC4CCOCC4)nc23)c1
- Properties:
- ChEMBL ID: CHEMBL3355989
- Molecule type: Small molecule
- Molecular weight: 342.83
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.45
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
- Properties:
- ChEMBL ID: CHEMBL370805
- Preferred name: COCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 1.87
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 155; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL41
- Preferred name: FLUOXETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 309.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 21.26
- LogP: 4.44
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 reverse transcriptase 41L/67N/70R/210W/215Y mutant in presence of 3.2 mM ATP by prA/odT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL258936
- Molecule type: Small molecule
- Molecular weight: 468.14
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 233.14
- LogP: -0.94
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL193952
- Preferred name: ZIDOVUDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 507.18
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 272.67
- LogP: 0.15
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cathepsin K (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3671323
- Molecule type: Small molecule
- Molecular weight: 578.48
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 141.49
- LogP: 1.85
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Br)cc3F)CNC2)CC1
- Properties:
- ChEMBL ID: CHEMBL3671334
- Molecule type: Small molecule
- Molecular weight: 610.89
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.26
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.7