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: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(=O)oc2cc(Nc3nc(-c4ccc(Br)cc4)cs3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5406060
- Molecular weight: 441.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.13
- LogP: 6.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CCCc1cc(=O)oc2cc(Nc3nc(-c4ccc(Cl)cc4)cs3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5396834
- Molecular weight: 396.9
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.13
- LogP: 6.27
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MAO-A in bovine brain mitochondria by fluorimetric method
- Assay organism: Bos taurus
- Assay tissue: Brain
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1
- Properties:
- ChEMBL ID: CHEMBL424940
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1513.56; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Fc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL218324
- Molecule type: Small molecule
- Molecular weight: 272.71
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of low pH activation of rat TRPV1
- Assay organism: Rattus norvegicus
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL199393
- Molecule type: Small molecule
- Molecular weight: 311.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 58.9
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(C(C)C)c(-c3ccc(Cl)c(OCC4CC4)c3)cc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL436839
- Molecule type: Small molecule
- Molecular weight: 382.89
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 5.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL49
- Preferred name: BUSPIRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.64
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32.36; units nM; pChEMBL 7.49
- type Ki; relation =; value 32.2; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: Cl.Nc1ncc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4441060
- Molecule type: Unknown
- Molecular weight: 374.85
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.77
- LogP: 3.27
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5o4)cc3)nc(N3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2282323
- Molecule type: Small molecule
- Molecular weight: 465.52
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 101.23
- LogP: 5
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## 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 IC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5o4)cc3)nc(N3CCOCC3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL2282320
- Molecule type: Small molecule
- Molecular weight: 483.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 101.23
- LogP: 5.14
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Leishmania infantum Trypanothione reductase expressed in Escherichia coli BL21 (DE3) using trypanothione as substrate preincubated for 3 mins followed NADPH addition by spectrophotometric analysis
- Assay organism: Leishmania infantum
- Target name: Trypanothione reductase
- Target type: SINGLE PROTEIN
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CC[N+](CCCc3ccccc3)(Cc3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc2)o1.[I-]
- Properties:
- ChEMBL ID: CHEMBL5402846
- Molecular weight: 873.61
- Heavy atoms: 53
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.79
- LogP: 5.93
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1310; units nM; pChEMBL 5.88

## Query Molecule B
- Canonical SMILES: O=C(NCCc1ccc(F)cc1)c1ccc(CN(C(=O)N2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL5417828
- Molecular weight: 586.68
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.03
- LogP: 5.91
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human p110delta catalytic subunit/p85alpha using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: PI3-kinase p110-delta/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(C(F)F)c3)cc2n1-c1ccnc2c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4632733
- Molecule type: Unknown
- Molecular weight: 489.44
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.17
- LogP: 5.95
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 402; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Cc1nc2c(-c3nnc[nH]3)cc(-c3c(F)cnc(N)c3F)cc2n1-c1ccnc2c(F)ccc(F)c12
- Properties:
- ChEMBL ID: CHEMBL4634032
- Molecule type: Unknown
- Molecular weight: 490.42
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 111.19
- LogP: 4.87
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cloned kappa opioid receptor expressed in HEK293 cells by radioligand displacement assay
- 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: CC(C)(O)[C@H]1C[C@@]23CC[C@@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
- Properties:
- ChEMBL ID: CHEMBL3291214
- Molecule type: Small molecule
- Molecular weight: 457.59
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 3.73
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CC(C)(C)[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OCCF)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
- Properties:
- ChEMBL ID: CHEMBL3291215
- Molecule type: Small molecule
- Molecular weight: 499.67
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 9.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for 50% irreversible inhibition of HIV-1 protease; value ranges from 10-50
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CONC(=O)[C@H](NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL78312
- Molecule type: Small molecule
- Molecular weight: 618.69
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 194.14
- LogP: 0.91
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](NC(=O)C[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL309837
- Molecule type: Small molecule
- Molecular weight: 621.74
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 155.81
- LogP: 3.61
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: MAP kinase-activated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CNc2c(sc3ccc4oc(-c5ccccc5)cc4c23)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL562194
- Molecule type: Small molecule
- Molecular weight: 348.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.27
- LogP: 4.86
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.52

## 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 6800; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5cncnc5)ccc4c23)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL549585
- Molecule type: Small molecule
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.8
- LogP: 3.45
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Activity remaining
- Label type: binary
- Binary semantics: activity
- Assay description: % Activity remaining of BTK in the Dundee kinase panel at 1 µM
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4795354
- Molecule type: Unknown
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## 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 remaining; relation =; value 96.86; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL5465169
- Molecular weight: 1157.4
- Heavy atoms: 81
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 261.65
- LogP: 6.2
- Rotatable bonds: 28
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21(DE3)pLysS by SPR-based solution competition assay
- Assay organism: Homo sapiens
- Target name: Kelch-like ECH-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3975863
- Molecule type: Protein
- Molecular weight: 1051.12
- Heavy atoms: 74
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 471.34
- LogP: -3.91
- Rotatable bonds: 35
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 355; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL3134422
- Molecule type: Protein
- Molecular weight: 1093.15
- Heavy atoms: 77
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 15
- TPSA: 474.42
- LogP: -3.73
- Rotatable bonds: 36
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of necroptosis in zVAD-induced mouse fibroblast assessed as cell viability at 30 uM after 24 hrs
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL259796
- Molecule type: Small molecule
- Molecular weight: 305.74
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 57.82
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.95

## 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: C[C@H](NC(=O)c1snnc1C1CC1)c1c(F)cccc1Cl
- Properties:
- ChEMBL ID: CHEMBL249199
- Molecule type: Small molecule
- Molecular weight: 325.8
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.88
- LogP: 3.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotection activity against 6-OHDA-induced cytotoxicity in rat PC12 cells assessed as cell viability at 10 and 20 uM pre-incubated for 24 hrs before 6-OHDA exposure for 12 hrs by LDH release assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)N2CCCC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3581512
- Molecule type: Small molecule
- Molecular weight: 245.28
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 1.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## 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: COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1322597
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.07
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kgamma (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
- Properties:
- ChEMBL ID: CHEMBL4072637
- Molecule type: Small molecule
- Molecular weight: 363.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.91
- LogP: 0.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL3590219
- Molecule type: Small molecule
- Molecular weight: 446.52
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 123.88
- LogP: 1.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.55