jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of NF-kappaB signalling pathway in mouse RAW264.7 cells assessed as decrease in LPS-induced AKT phosphorylation at 0.2 to 5 uM pretreated with compound for 2 hrs followed by LPS-stimulation for 30 mins by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C=C/C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5187510
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 4.27
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## 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(=O)Oc1ccc(CC[C@H](CCCCc2ccccc2)OC(C)=O)cc1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5186250
- Molecular weight: 426.51
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 4.81
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse hepatic stellate cells at 30 uM incubated for 48 hrs by CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: Hepatic stellate cell
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(CC#Cc1ccccc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
- Properties:
- ChEMBL ID: CHEMBL5566657
- Molecular weight: 419.38
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.34
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## 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: CN(CC#Cc1cscn1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
- Properties:
- ChEMBL ID: CHEMBL5595097
- Molecular weight: 426.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 89.23
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human KOR expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding after 30 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N+]2(C)CC1CC1
- Properties:
- ChEMBL ID: CHEMBL4210181
- Molecule type: Small molecule
- Molecular weight: 286.44
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.47
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.68
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 77.28; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: C=CC[N+]1(C)CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL4213336
- Molecule type: Small molecule
- Molecular weight: 272.41
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.56
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)c1
- Properties:
- ChEMBL ID: CHEMBL4798084
- Molecule type: Unknown
- Molecular weight: 289.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.49
- LogP: 2.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 137.3; units nM; pChEMBL 6.86

## Query Molecule B
- Canonical SMILES: O=S1(=O)C=Cc2cc(-c3ccc(Cl)cc3)cnc2O1
- Properties:
- ChEMBL ID: CHEMBL4743104
- Molecule type: Unknown
- Molecular weight: 293.73
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.26
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A431 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(=O)oc3nc2c1
- Properties:
- ChEMBL ID: CHEMBL454395
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.53
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 92730; units nM; pChEMBL 4.03

## Query Molecule B
- Canonical SMILES: COc1ccc2nc3oc(=O)ccc3c(Cl)c2c1
- Properties:
- ChEMBL ID: CHEMBL488715
- Molecule type: Small molecule
- Molecular weight: 261.66
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.33
- LogP: 3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A549 cells assessed as cell shrinkage by phase contrast inverted microscopy
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(COc1ccccc1-c1nc(-c2ccccc2)no1)OC1(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5405692
- Molecular weight: 642.67
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 140.93
- LogP: 6.47
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## 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(CNS(=O)(=O)c1ccccc1)OC1(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5419625
- Molecular weight: 561.62
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 138.95
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCS(=O)(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5555142
- Molecular weight: 481.63
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 122.79
- LogP: 3.79
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 175.9; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(C(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5566771
- Molecular weight: 465.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.72
- LogP: 4.5
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Growth stimulation of estrogen-deficient human MCF7 cells at 0.01 to 10 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(OC(=O)NCCCl)cc(O)c3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2022004
- Molecule type: Small molecule
- Molecular weight: 389.79
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 98
- LogP: 3.5
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.65

## 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: COc1ccc(-c2coc3cc(OC(=O)CBr)cc(O)c3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2022005
- Molecule type: Small molecule
- Molecular weight: 405.2
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.97
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of LATS in human limbal epithelial cells assessed as induction of limbal stem cell expansion by measuring p63alpha expression at 10 uM measured after 2 weeks by immunohistochemistry
- Assay organism: Homo sapiens
- Assay cell type: Epithelial cell
- Target name: Serine/threonine-protein kinase LATS
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]cc1-c1nc(NC2(C)CC2)c2ccncc2n1
- Properties:
- ChEMBL ID: CHEMBL4585067
- Molecule type: Unknown
- Molecular weight: 280.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.38
- LogP: 2.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.77

## 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: CC(C)(O)CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL4533967
- Molecule type: Unknown
- Molecular weight: 337.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.82
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged recombinant human PIK3C2A catalytic domain expressed in Baculovirus expression system using PI as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
- Properties:
- ChEMBL ID: CHEMBL4161766
- Molecule type: Small molecule
- Molecular weight: 494.04
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 127.07
- LogP: 4.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2675; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL521851
- Preferred name: PICTILISIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 513.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 107.55
- LogP: 2.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Hep2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1=C(CCC[n+]2ccccc2)\C=N\c2ccccc2N/C=C(CCC[n+]2ccccc2)\C=N\c2ccccc2N/1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL266971
- Molecule type: Small molecule
- Molecular weight: 688.51
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 56.54
- LogP: 0.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: C[n+]1ccc(CCC(=O)OCCCC2=C/Nc3ccccc3/N=C/C(CCCOC(=O)CCc3cc[n+](C)cc3)=C\Nc3ccccc3\N=C\2)cc1.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL410188
- Molecule type: Small molecule
- Molecular weight: 860.69
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.14
- LogP: 0.97
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant N-terminal GST-tagged EGFR (696 residue-end) L861Q mutant expressed in baculovirus infected Sf21 cells using angiotensin-2 as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(NCc2ccccc2)c2ccn(Cc3ccc(F)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4091022
- Molecule type: Small molecule
- Molecular weight: 378.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.74
- LogP: 4.95
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1nc(Nc2cccc(Cl)c2)c2ccn(CC(Cl)c3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4068876
- Molecule type: Small molecule
- Molecular weight: 429.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 42.74
- LogP: 6.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Toxoplasma gondii farnesyl diphosphate synthase assessed as incorporation of [4-14C]IPP measured at 37 degC
- Assay organism: Toxoplasma gondii
- Target name: Farnesyl diphosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CCCCCCC[S+]([O-])CC(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2326236
- Molecule type: Small molecule
- Molecular weight: 336.28
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 138.12
- LogP: 1.39
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCCSCC(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2096957
- Molecule type: Small molecule
- Molecular weight: 264.18
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 115.06
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.18
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lamin-B1
- 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 = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 420.06; units nM; pChEMBL 6.38

## 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: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for in vitro acid stability with hydrochloric acid solution (pH 2.5 ) at room temperature for 2 hr by assaying the solution for motilin receptor binding
- Assay organism: Oryctolagus cuniculus
- Target name: Motilin receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
- Properties:
- ChEMBL ID: CHEMBL27419
- Molecule type: Small molecule
- Molecular weight: 727.93
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 151.68
- LogP: 3.75
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.91; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)CC)[C@H]2O)[C@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC
- Properties:
- ChEMBL ID: CHEMBL265495
- Molecule type: Small molecule
- Molecular weight: 741.96
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 151.68
- LogP: 4.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 8.19