jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-2 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1243407
- Preferred name: ZINTEROL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 378.49
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 98.66
- LogP: 2.41
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.05; units nM; pChEMBL 10.27

## Query Molecule B
- Canonical SMILES: CC(C)(Cc1cccc(CC(=O)NCc2ccc(O)cc2Cl)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL1242943
- Molecule type: Small molecule
- Molecular weight: 576.12
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 147.99
- LogP: 3.63
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 10.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OC(=O)Cc2ccc(Cl)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL2420721
- Molecule type: Small molecule
- Molecular weight: 487.94
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.6
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2440; units nM; pChEMBL 5.61

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2cc(COc3cc(OC)ccc3C(=O)c3ccc(=O)n(-c4ccccc4C)c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2420713
- Molecule type: Small molecule
- Molecular weight: 536.59
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 97.47
- LogP: 4.61
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticoagulation activity in AT-III-deficient human plasma preincubated for 2 mins followed by APTT reagent and measured after 3 mins by coagulometric method
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]3OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]5OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]5[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O[C@@H]7O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]7OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]7[C@@H](NC(C)=O)[C@H](O[C@H]8[C@H](O[C@@H]9O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]9OS(=O)(=O)O)[C@@H](O)[C@H](O[C@H]9[C@@H](NC(C)=O)[C@H](O[C@@H]([C@H](O[C@@H]%10O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]%10OS(=O)(=O)O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]9OS(=O)(=O)[O-])O[C@@H]8C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])O[C@@H]6C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])O[C@@H]4C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]2OS(=O)(=O)O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4782167
- Molecule type: Unknown
- Molecular weight: 5196.59
- Heavy atoms: 312
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 145
- TPSA: 2409.34
- LogP: -113.01
- Rotatable bonds: 96
- Ring count: 16
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.02

## 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)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3OC(C(=O)[O-])=C[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](S(=O)(=O)O)[C@@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4776800
- Molecule type: Unknown
- Molecular weight: 2379.66
- Heavy atoms: 143
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 66
- TPSA: 1116.23
- LogP: -52.04
- Rotatable bonds: 44
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK4 (unknown origin) using histone H1 as substrate after 10 mins in presence of [gamma32P]ATP
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL189963
- Preferred name: PALBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.04
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: COCCCNCC(=O)N1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3905696
- Molecule type: Small molecule
- Molecular weight: 576.7
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 134.58
- LogP: 2.83
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of drug-resistant Plasmodium falciparum Dd2 after 72 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N#Cc1ccccc1CNc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL200492
- Molecule type: Small molecule
- Molecular weight: 385.25
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.28
- LogP: 5.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 45400; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL199081
- Molecule type: Small molecule
- Molecular weight: 460.34
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.63
- LogP: 6.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cell stemness in drug-tolerant human MDA-MB-231/lapatinib cells assessed as inhibition of Jagged expression at 20 uM after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5094282
- Molecule type: Unknown
- Molecular weight: 1067.11
- Heavy atoms: 73
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 150.65
- LogP: 10.67
- Rotatable bonds: 21
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.07

## 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(OC(=O)CCCC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1cc2c(o1)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5079998
- Molecule type: Unknown
- Molecular weight: 919.38
- Heavy atoms: 65
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 13
- TPSA: 188.21
- LogP: 9.22
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity P2X1 receptor in Apyrase pre-treated human platelets assessed as inhibition of TRAP6-induced platelet aggregation pre-incubated for 30 mins before TRAP6 stimulation by aggregometry
- Assay organism: Homo sapiens
- Assay cell type: Platelet
- Target name: P2X purinoceptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL2338696
- Molecule type: Small molecule
- Molecular weight: 383.68
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2313113
- Molecule type: Small molecule
- Molecular weight: 333.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 29.1
- LogP: 4.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human N-terminal GST/His6-tagged Aurora A (M1 to S403 residues) expressed in baculovirus infected sf9 cells at 1 uM using tetra(LRRLSLG) as substrate by filter binding assay
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCO/N=C2/C(=C3/C(=O)Nc4ccccc43)Nc3ccccc32)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4084775
- Molecule type: Small molecule
- Molecular weight: 439.95
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.2
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.44

## 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: Cc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/O
- Properties:
- ChEMBL ID: CHEMBL4067175
- Molecule type: Small molecule
- Molecular weight: 291.31
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.72
- LogP: 2.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1)N1Cc2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL4483695
- Molecule type: Unknown
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.54
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3040; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1cccc(F)c1)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4448916
- Molecule type: Unknown
- Molecular weight: 418.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.33
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human HL60 cells at 1.25 uM after 48 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4086542
- Molecule type: Small molecule
- Molecular weight: 510.79
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.21
- LogP: 7.48
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL487887
- Preferred name: URSONIC ACID
- Molecule type: Small molecule
- Molecular weight: 454.7
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 7.3
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I-CCK] from wild-type human CCK2R expressed in CHO cells after 60 mins by scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1269258
- Preferred name: CE-326597
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 594.72
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 87.12
- LogP: 6.53
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 275.42; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL2017835
- Molecule type: Small molecule
- Molecular weight: 649.8
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.01
- LogP: 6.72
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H1975 cells assessed as growth inhibition after 72 hrs by CellTiter-Fluor assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(Sc3cc(OC)c(OC)c(OC)c3)c(-c3ccccc3)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3597212
- Molecule type: Small molecule
- Molecular weight: 421.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.71
- LogP: 6.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 195; units nM; pChEMBL 6.71

## Query Molecule B
- Canonical SMILES: COc1cc(Sc2c(-c3ccccc3)[nH]c3c(Cl)c(Cl)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3597223
- Molecule type: Small molecule
- Molecular weight: 460.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.48
- LogP: 7.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(Cn3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)nn3)cc3c2[nH]c2ccccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4474410
- Molecule type: Unknown
- Molecular weight: 594.63
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 115.23
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3670; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2cc(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4277691
- Molecule type: Small molecule
- Molecular weight: 499.96
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 84.06
- LogP: 5.08
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human DOHH-2 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: DOHH-2
- Target name: DOHH-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL221137
- Preferred name: EMBELIN
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 4.31
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7573.63; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.15