jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calpain small subunit 1
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)NC(C=O)Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL163790
- Molecule type: Small molecule
- Molecular weight: 414.53
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 2.46
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CCONC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL301598
- Molecule type: Small molecule
- Molecular weight: 483.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.83
- LogP: 2.69
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.18/protocols.io.q26g7yebkgwz/v3
- Assay organism: dengue virus type 2
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: CNCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5605729
- Molecular weight: 423.9
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 79.46
- LogP: 5.06
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80520; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: CC(=Cc1cccc(-c2nnn[nH]2)c1)c1cc(Cl)cc(NC(=O)OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5605843
- Molecular weight: 445.91
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.79
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV1 full length gp120 by isothermal titration calorimetric assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=CO
- Properties:
- ChEMBL ID: CHEMBL2171087
- Molecule type: Small molecule
- Molecular weight: 435.84
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 157.4
- LogP: 1.38
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: N=C(N)NCC[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=CO
- Properties:
- ChEMBL ID: CHEMBL2336523
- Molecule type: Small molecule
- Molecular weight: 463.9
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 157.4
- LogP: 2.02
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in HUVEC assessed as inhibition of tubule network formation after 16 hrs by fluorescence microscopic technique
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)CC1(O)C(=O)c2c(oc3cc(O)c(O)cc23)-c2oc3cc(O)c(O)cc3c21
- Properties:
- ChEMBL ID: CHEMBL3236670
- Molecule type: Small molecule
- Molecular weight: 410.33
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 161.57
- LogP: 3.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## 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: CC(=O)Oc1c2oc3cc(O)c(O)cc3c2c(OC(C)=O)c2oc3cc(O)c(O)cc3c12
- Properties:
- ChEMBL ID: CHEMBL458248
- Preferred name: POLYOZELLIN
- Molecule type: Small molecule
- Molecular weight: 438.34
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.8
- LogP: 4.16
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Neuroprotective activity against corticosterone- induced morphological change in rat PC12 cells assessed as decrease in shrunk axons at 1.25 uM after 24 hrs by inverted microscopic analysis
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2cccc(CCNC(=O)C3CN(C(=O)C(F)(F)F)C3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3289829
- Molecule type: Small molecule
- Molecular weight: 380.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.87

## 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: COc1ccc2cccc(CCNC(=O)C3CN(C(=O)c4ccc(Cl)cc4)C3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3289833
- Molecule type: Small molecule
- Molecular weight: 422.91
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 3.93
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Nc1nonc1-n1nnc(-c2n[nH]c(-c3ccncc3)n2)c1CN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL326705
- Molecule type: Small molecule
- Molecular weight: 393.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 153.35
- LogP: 1.07
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2372071
- Molecule type: Protein
- Molecular weight: 1387.72
- Heavy atoms: 98
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 510.34
- LogP: -2.84
- Rotatable bonds: 41
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell death in CARD8 knockout human MV4-11 cells assessed as increase in PI uptake at 6.25 uM incubated for 6 hrs by PI staining based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5410658
- Molecular weight: 385.51
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.96
- LogP: 0.42
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.49

## 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: COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL5437413
- Molecular weight: 272.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.86
- LogP: -0.12
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: B-cell receptor CD22
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCc4ccc(-c5ccc(O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL502862
- Molecule type: Small molecule
- Molecular weight: 774.77
- Heavy atoms: 55
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 16
- TPSA: 286.42
- LogP: -1.81
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.08

## 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 6430; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=C(Cc1ccc(-c2ccc(O)cc2)cc1)NC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OC(c2ccccc2)c2ccccc2)(C(=O)O)C[C@H](O)[C@@H]1NC(=O)CO
- Properties:
- ChEMBL ID: CHEMBL569015
- Molecule type: Small molecule
- Molecular weight: 700.74
- Heavy atoms: 51
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 215.11
- LogP: 1.65
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against plasmin
- Target name: Plasminogen
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL339594
- Molecule type: Small molecule
- Molecular weight: 652.75
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 166.69
- LogP: 4.45
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C(CC[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL339593
- Molecule type: Small molecule
- Molecular weight: 691.79
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 182.48
- LogP: 4.93
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
- Assay organism: Homo sapiens
- Target name: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)NC(C)C)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5592423
- Molecular weight: 437.26
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.01
- LogP: 1.32
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(Cl)cc3c2OCC(=O)N3)cc(B(O)O)c1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5590901
- Molecular weight: 542.79
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 166.09
- LogP: 1.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytostatic activity against mouse L1210 cells assessed as growth inhibition after 3 to 4 days by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)N(C)C(c2ccccc2)c2ccccc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3330909
- Molecule type: Small molecule
- Molecular weight: 482.63
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 6.26
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.26

## 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 IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1
- Properties:
- ChEMBL ID: CHEMBL3330910
- Molecule type: Small molecule
- Molecular weight: 503.05
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 75.28
- LogP: 6.57
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of neuronal differentiation in human TERA2.cl.SP12 cells assessed as small and scattered colonies of TUJ-1 positive cells at 10 uM measured measured after 2 weeks by immunofluorescence method
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
- Properties:
- ChEMBL ID: CHEMBL512879
- Molecule type: Small molecule
- Molecular weight: 307.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.65
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.8

## 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: CCOC(=O)c1ccc(-c2nc(-c3ccccc3)c(C)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226012
- Molecule type: Small molecule
- Molecular weight: 323.42
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.19
- LogP: 4.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cell protective activity in human MC65 cells assessed as protection against amyloid beta precursor protein C99-induced neuronal cell death after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: neuronal
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CSc3ncccn3)C[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL520285
- Molecule type: Small molecule
- Molecular weight: 370.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.22
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2c(C)cc3c(c2=O)C=C2CC[C@H](C(C)Cn4cnc(N)c5ncnc4-5)C[C@@H]2O3)cc1
- Properties:
- ChEMBL ID: CHEMBL473449
- Molecule type: Small molecule
- Molecular weight: 512.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 110.08
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calcium/calmodulin-dependent protein kinase kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(-c2ccnc(Nc3ccccc3)n2)cc1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4857253
- Molecule type: Unknown
- Molecular weight: 359.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.11
- LogP: 5.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: N#CCc1ccccc1-c1cnc2[nH]cc(-c3ccc(C(N)=O)c(C4CCCC4)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL4130023
- Molecule type: Small molecule
- Molecular weight: 420.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 95.56
- LogP: 5.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human Bcl-XL by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL335265
- Molecule type: Small molecule
- Molecular weight: 400.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cn2)c1OC
- Properties:
- ChEMBL ID: CHEMBL605114
- Molecule type: Small molecule
- Molecular weight: 506.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.96
- LogP: 4.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.47