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: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release after 25 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1(C(=O)O)CCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
- Properties:
- ChEMBL ID: CHEMBL2019081
- Molecule type: Small molecule
- Molecular weight: 442.6
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.4
- LogP: 4.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 76; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: O=C(NC1(C(=O)O)CCCCCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
- Properties:
- ChEMBL ID: CHEMBL2019078
- Molecule type: Small molecule
- Molecular weight: 470.65
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 88.4
- LogP: 5.39
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MAPK11 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 11
- 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 = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 6690.04; units nM; pChEMBL 5.17

## 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: 7.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as [35S]GTP-gamma-S accumulation
- 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: COc1cc(N[C@H]2CCC[C@H](NCc3ccsc3)C2)nc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL249489
- Molecule type: Small molecule
- Molecular weight: 367.52
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 46.18
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: COc1ccc2c(C)cc(N[C@H]3CC[C@H](NCc4cn(C)c5cccnc45)C3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL251701
- Molecule type: Small molecule
- Molecular weight: 415.54
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 64
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2064541
- Molecule type: Small molecule
- Molecular weight: 711.81
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 172.8
- LogP: 2.62
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2064543
- Molecule type: Small molecule
- Molecular weight: 829.9
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 242.72
- LogP: 0.6
- Rotatable bonds: 25
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: DNA polymerase III PolC-type
- Target type: SINGLE PROTEIN
- Target organism: Bacillus subtilis (strain 168)

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1cccc(Nc2cc(O)nc(O)n2)c1
- Properties:
- ChEMBL ID: CHEMBL124889
- Molecule type: Small molecule
- Molecular weight: 219.2
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 98.5
- LogP: 1.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for p38-alpha; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL31965
- Preferred name: CANERTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL607707
- Preferred name: PELITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.28
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
- Assay organism: Homo sapiens
- Target name: GTPase NRas
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cc[nH]c1
- Properties:
- ChEMBL ID: CHEMBL5917089
- Molecular weight: 374.45
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.27
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4430; units nM; pChEMBL 5.35; comment 1236914

## Query Molecule B
- Canonical SMILES: CN(c1cccc(-c2cnc3cc(CO)c(-c4cn[nH]c4)cn23)n1)C1CCNC1
- Properties:
- ChEMBL ID: CHEMBL6006619
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.37
- LogP: 2.08
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human TRPML2-YFP expressed in HEK293 cells preincubated for 10 mins followed by stimulation with ML-SA1 and measured after 10 mins by Fluo-4 dye calcium imaging based FLIPR analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mucolipin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCc2ccccc2C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4851134
- Molecule type: Unknown
- Molecular weight: 370.52
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NS(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4856175
- Molecule type: Unknown
- Molecular weight: 429.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL573887
- Molecule type: Small molecule
- Molecular weight: 633.74
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 166.45
- LogP: 1.54
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL367384
- Molecule type: Small molecule
- Molecular weight: 652.74
- Heavy atoms: 48
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 157.58
- LogP: 2.43
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus ayw1 infected in human HepG2 2.2.15 cells assessed as reduction in viral DNA replication preincubated for 3 days followed by media replacement and measured after 6 days by q-PCR assay
- Assay organism: Hepatitis B virus
- Assay cell type: HepG2 2.2.15
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Nc1c(N2CC[N+]3(CCC[N+]4(CCNCC4)CC3)CC2)ncnc1N1CC[N+]2(CCC[N+]3(CCNCC3)CC2)CC1.[Br-].[Br-].[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL5399584
- Molecular weight: 891.48
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 82.34
- LogP: -13
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22040; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: O=Cc1c(N2CC[N+]3(CC2)CC[N+]2(CCNCC2)CC3)nc(-c2ccccc2)nc1N1CC[N+]2(CC1)CC[N+]1(CCNCC1)CC2.[Cl-].[Cl-].[Cl-].[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5404122
- Molecular weight: 774.71
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 73.39
- LogP: -11.89
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against TK- HSV2 AG3 in HFF cells after 72 hrs by plaque reduction assay
- Assay organism: Human alphaherpesvirus 2
- Assay cell type: HFF
- Target name: Human alphaherpesvirus 2
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 2

## Reference Molecule A
- Canonical SMILES: CC1=NN(c2ccccc2)C(=O)C1C(c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)C1C(=O)N(c2ccccc2)N=C1C
- Properties:
- ChEMBL ID: CHEMBL382253
- Molecule type: Small molecule
- Molecular weight: 586.61
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 169.89
- LogP: 1.34
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL382702
- Molecule type: Small molecule
- Molecular weight: 412.4
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 137.22
- LogP: -0.02
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of flag-tagged SIRT1 (unknown origin) expressed in HEK293 cells at 10 to 20 ug/mL after 12 hrs by SIRT1-p53 luciferase reporter gene based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3314802
- Molecule type: Small molecule
- Molecular weight: 472.71
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- 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: CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3314803
- Molecule type: Small molecule
- Molecular weight: 488.71
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
- Assay organism: Homo sapiens
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
- Properties:
- ChEMBL ID: CHEMBL3342358
- Molecule type: Small molecule
- Molecular weight: 418.91
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 108.9
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1662.07; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: CC(C)Oc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3716980
- Molecule type: Small molecule
- Molecular weight: 506.5
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 5.27
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Average Binding Constant for EPHB1; NA=Not Active at 10 uM
- Assay organism: Homo sapiens
- Target name: Ephrin type-B receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL10
- Preferred name: SB-203580
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.63
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.53

## 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 Kd; comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL278041
- Preferred name: SB-202190
- Molecule type: Small molecule
- Molecular weight: 331.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.8
- LogP: 4.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0