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: Antiviral activity against HIV1 AD8 infected in dog Cf2Th/CD4-CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and measured after 48 hrs post infection by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: Cf2Th-CCR5
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CNCc1ccc2c(c1)C[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4794754
- Molecule type: Unknown
- Molecular weight: 674.96
- Heavy atoms: 45
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 206.73
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc2c(c1)C[C@H](CNC(=N)N)[C@H]2NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C(=N)N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4758519
- Molecule type: Unknown
- Molecular weight: 717
- Heavy atoms: 48
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 6
- TPSA: 247.81
- LogP: 2.52
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MICOS complex subunit MIC19
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 27.14; units nM; pChEMBL 7.57

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human thymidylate synthase
- Assay organism: Homo sapiens
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL388340
- Molecule type: Small molecule
- Molecular weight: 463.45
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54; units nM; pChEMBL 7.27

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL224868
- Molecule type: Small molecule
- Molecular weight: 479.9
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 191.26
- LogP: 1.99
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reversible competitive inhibition of human cathepsin H using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity preincubated for 30 mins followed by substrate addition
- Assay organism: Homo sapiens
- Target name: Pro-cathepsin H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4292287
- Molecule type: Unknown
- Molecular weight: 1592.82
- Heavy atoms: 113
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 19
- TPSA: 637.2
- LogP: -4.23
- Rotatable bonds: 42
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4287663
- Molecule type: Small molecule
- Molecular weight: 1387.53
- Heavy atoms: 100
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 553.17
- LogP: -2.68
- Rotatable bonds: 32
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux up to 10 uM incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1ccc2oc(CC)cc2c1[C@H]1C[C@@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4796472
- Molecule type: Unknown
- Molecular weight: 309.84
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.39
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.87

## 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: CCCOc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
- Properties:
- ChEMBL ID: CHEMBL4764271
- Molecule type: Unknown
- Molecular weight: 281.78
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.39
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Angiogenic activity in chick embryo chorioallantoic membrane at 10 uL/egg after 2 days
- Assay organism: Gallus gallus
- Assay tissue: Chorioallantoic membrane
- Target name: Chorioallantoic membrane
- Target type: TISSUE
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2cc(OCCCCO[N+](=O)[O-])cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL471418
- Molecule type: Small molecule
- Molecular weight: 371.35
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.04
- LogP: 3.53
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## 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=c1cc(-c2ccccc2)oc2cc(OCCO[N+](=O)[O-])cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL459374
- Molecule type: Small molecule
- Molecular weight: 343.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 112.04
- LogP: 2.75
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human SW480 cells assessed as inhibition of cell proliferation at 100 uM incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(CNCc1ccccc1)OCC
- Properties:
- ChEMBL ID: CHEMBL5075867
- Molecule type: Unknown
- Molecular weight: 223.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 2.18
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.69

## 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=Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL15972
- Preferred name: BENZALDEHYDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 106.12
- Heavy atoms: 8
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 1.5
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Channel blocking activity at recombinant human CaV 3.2 channel expressed in HEK293 cells assessed as inhibition of Ca2+ flux preincubated for 3 mins followed by CaCl2 addition by fluo-4 dye-based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Voltage-dependent T-type calcium channel subunit alpha-1H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ccccc2)c2ccccc2[C@H](C)N1C(=O)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3969267
- Molecule type: Small molecule
- Molecular weight: 385.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 5.5
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 209; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: COc1ccc(CNC(=O)N2[C@H](C)CN(Cc3ccccc3)c3cnccc3[C@@H]2C)cc1
- Properties:
- ChEMBL ID: CHEMBL3956823
- Molecule type: Small molecule
- Molecular weight: 430.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.7
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Osteogenic activity in mouse MC3T3-E1 cells assessed as mineralization at 15 uM after 6 days by Alizarin Red S staining-based method
- Assay organism: Mus musculus
- Assay cell type: MC3T3-E1
- Target name: MC3T3-E1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4776847
- Molecule type: Unknown
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 110.01
- LogP: 2.96
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.31

## 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: CCCCCCCCCC(=O)[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4797535
- Molecule type: Unknown
- Molecular weight: 531.74
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 110.01
- LogP: 4.38
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against FR-positive human SKHEP1 cells assessed as reduction in cell viability measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-HEP1
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL837
- Preferred name: 7-ETHYL-10-HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## 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 IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(OCc4ccc(NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)COCCOCCOCCOCc5cn(CCOCCOCCOCCNC(=O)CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL4643504
- Molecule type: Unknown
- Molecular weight: 1741.88
- Heavy atoms: 126
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 29
- TPSA: 536.55
- LogP: 2.56
- Rotatable bonds: 52
- Ring count: 11
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADP-induced human platelet aggregation
- Assay organism: Homo sapiens
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL128899
- Molecule type: Small molecule
- Molecular weight: 454.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.55
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: O=C(O)CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL118567
- Molecule type: Small molecule
- Molecular weight: 452.6
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 7.7
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Chymase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(NC(=N)N)cc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4092637
- Molecule type: Small molecule
- Molecular weight: 1547.78
- Heavy atoms: 108
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 21
- TPSA: 563.78
- LogP: -4.92
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19600; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL24734
- Molecule type: Small molecule
- Molecular weight: 594.02
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 136.18
- LogP: 3.39
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GAL4-tagged human PPARalpha ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL364748
- Molecule type: Small molecule
- Molecular weight: 276.72
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.41
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4900; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
- Properties:
- ChEMBL ID: CHEMBL295416
- Preferred name: PIRINIXIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 323.81
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Chemical stability of compound at 200 uM at pH 7 at 21 degC after 24 to 48 hrs by reversed-phase HPLC analysis
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCCCN)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3786145
- Molecule type: Small molecule
- Molecular weight: 1616.43
- Heavy atoms: 111
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 18
- TPSA: 599.17
- LogP: 1.3
- Rotatable bonds: 33
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3786852
- Molecule type: Small molecule
- Molecular weight: 1387.24
- Heavy atoms: 94
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 15
- TPSA: 536.89
- LogP: 1.3
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1