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 DU145 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(CN3C(=O)/C(=C\c4ccc(C)cc4)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3797489
- Molecule type: Small molecule
- Molecular weight: 646.65
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 165.45
- LogP: 2.93
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(Cn3cc(/C=C4/C(=O)Nc5ccc(F)cc54)c4ccccc43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3800169
- Molecule type: Small molecule
- Molecular weight: 689.65
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 179.17
- LogP: 3.17
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human H415/15 cells assessed as reduction in cell viability at 50 to 200 uM incubated for 72 hrs in presence of docetaxel by AlamarBlue staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: H415
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)c1ccc(C=O)cc1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL5082977
- Molecule type: Unknown
- Molecular weight: 250.3
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 63.45
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.42

## 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: CCCN(CCC)c1ccc(C=O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL5083058
- Molecule type: Unknown
- Molecular weight: 284.2
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 20.31
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at Dopamine D2L receptor (unknown origin) expressed in HEK293T cells coexpressing GFP-fused GIRK1/2 channels assessed as induction of inwardly rectifying K+ current at -70 mV holding potential at 1 uM measured up to 1.1 secs by patch clamp electrophysiology assay
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1112
- Preferred name: ARIPIPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## 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: COc1ccccc1N1CCN(CCCCOc2ccn3ncc(/C=N/O)c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4060461
- Molecule type: Small molecule
- Molecular weight: 423.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.83
- LogP: 3.13
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Protein farnesyltransferase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4586794
- Preferred name: ABT-100
- Molecule type: Unknown
- Molecular weight: 504.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.09
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.05; units nM; pChEMBL 10.3

## Query Molecule B
- Canonical SMILES: CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)CC(CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS
- Properties:
- ChEMBL ID: CHEMBL5175962
- Molecular weight: 516.73
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 135.79
- LogP: 1.97
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells after 72 hrs by celltiter-glo 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: C[C@@H](Oc1cc(-n2cnc3cc(-c4cccnc4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1209676
- Molecule type: Small molecule
- Molecular weight: 508.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.03
- LogP: 6.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 167; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL1208958
- Molecule type: Small molecule
- Molecular weight: 573.12
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 89.51
- LogP: 5.79
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Transient receptor potential cation channel subfamily V member 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL294199
- Preferred name: CAPSAICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.79
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

## 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: CCCCCCNC(=S)NCc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL4527122
- Molecule type: Unknown
- Molecular weight: 294.42
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 42.52
- LogP: 2.96
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against adenosine A2A receptor from rat brain.
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCNc1nc(NC(=O)c2cccc(I)c2)c2ncn(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL48461
- Molecule type: Small molecule
- Molecular weight: 478.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.73
- LogP: 4.21
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.37

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

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

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)O1
- Properties:
- ChEMBL ID: CHEMBL2113698
- Molecule type: Small molecule
- Molecular weight: 553.75
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 142.72
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
- Assay organism: Plasmodium falciparum
- Target name: Subtilisin-like protease 1
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(C)=O)C1CCCC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5556339
- Molecular weight: 801.85
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 318.59
- LogP: -1.87
- Rotatable bonds: 23
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C1CCCC1)[C@@H](C)O)C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL5558342
- Molecular weight: 695.77
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 10
- TPSA: 292.29
- LogP: -2.75
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5-HT2B receptor expressed in Flp-In-T-REx-293 cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
- Assay organism: Homo sapiens
- Assay cell type: Flp-In-T-REx-293
- Target name: 5-hydroxytryptamine receptor 2B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [2H]C([2H])(Cc1n[nH]c2ccc(OC)cc12)N(C)C
- Properties:
- ChEMBL ID: CHEMBL5439312
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.15
- LogP: 1.68
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 189; units nM; pChEMBL 6.72
- type EC50; relation =; value 190.55; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]cc(CCN(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL7257
- Preferred name: MEBUFOTENIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 2.28
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Flag-tagged KDM4A expressed in human HeLa cells assessed as increase in H3K9me3 level after 24 hrs by DAPI staining based immunofluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Lysine-specific demethylase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1230640
- Molecule type: Small molecule
- Molecular weight: 189.17
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.42
- LogP: 1.64
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 87000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: CCCCCCCCOC(=O)c1ccc(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL3785984
- Molecule type: Small molecule
- Molecular weight: 301.39
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 48 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: COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3cccc(Cl)c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL2420705
- Molecule type: Small molecule
- Molecular weight: 541.01
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 88.24
- LogP: 5.26
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.24

## 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 1530; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3ccc(C#N)cc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL2420734
- Molecule type: Small molecule
- Molecular weight: 531.57
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 112.03
- LogP: 4.48
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of PPI-mediated AKT dephosphorylation in human MCF7/neo HER2 cells assessed as increase in AKT S4173 dephosphorylation at 10 uM incubated for 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: AKT1/PPP1CA
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CSCC(=O)NCCOCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4589266
- Molecule type: Unknown
- Molecular weight: 1394.62
- Heavy atoms: 100
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 419.58
- LogP: 2.58
- Rotatable bonds: 36
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.4
- 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](CSCC(=O)NCCOCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4531937
- Molecule type: Unknown
- Molecular weight: 1304.5
- Heavy atoms: 93
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 428.37
- LogP: 1.02
- Rotatable bonds: 34
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Src protein tyrosine kinase activity with 1 mM ATP and biotinylated lck peptide
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL295601
- Molecule type: Small molecule
- Molecular weight: 568.73
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.43
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 155; units nM; pChEMBL 6.81

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
- Properties:
- ChEMBL ID: CHEMBL314627
- Molecule type: Small molecule
- Molecular weight: 593.74
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.36
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Sphingosine kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@H]3CO)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL3348835
- Molecule type: Small molecule
- Molecular weight: 465.62
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 66.84
- LogP: 4.5
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@H]1CCCO1
- Properties:
- ChEMBL ID: CHEMBL4088607
- Molecule type: Small molecule
- Molecular weight: 405.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.52
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of IKK-mediated NF-kB activation in Balb/c mouse assessed as decrease in TPA-induced IL-6 expression at 0.75 uM administered topically 6 mins prior to TPA administration measured after 6 hrs by immunohistochemical analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCn1c(-c2ccccc2)cc2c1CCC2
- Properties:
- ChEMBL ID: CHEMBL3949826
- Molecule type: Small molecule
- Molecular weight: 225.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 4.93
- LogP: 4.05
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## 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: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1