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 HIV isolate 584 220 by replication assay
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
- Properties:
- ChEMBL ID: CHEMBL337301
- Molecule type: Small molecule
- Molecular weight: 406.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.6
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: COc1cc(-c2cc(C)no2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL549336
- Molecule type: Small molecule
- Molecular weight: 447.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 92.95
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kalpha (unknown origin) in presence of ATP by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nccn2c1c(-c1cc3cccc(Cl)c3[nH]1)nc2[C@H]1CC[C@H](C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL5661831
- Molecular weight: 409.88
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.3
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## 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 IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3120215
- Preferred name: OSI-027
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 406.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131.42
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 A018G infected in human PBMC assessed as inhibition of viral p24 antigen production after 7 to 10 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2062277
- Molecule type: Small molecule
- Molecular weight: 629.8
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.28
- LogP: 2.56
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability incubated for 72 hrs by PrestoBlue reagent based 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: Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCOCC3)nn12
- Properties:
- ChEMBL ID: CHEMBL4854342
- Molecule type: Unknown
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.23
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1240; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: Cc1c(CO)c(CO)c2c3cc4ccccc4cc3c(N3CCC(N4CCCCC4)CC3)nn12
- Properties:
- ChEMBL ID: CHEMBL4879183
- Molecule type: Unknown
- Molecular weight: 458.61
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 64.24
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 5-HT2C receptor
- Target name: 5-hydroxytryptamine receptor 2C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
- Properties:
- ChEMBL ID: CHEMBL2205813
- Molecule type: Small molecule
- Molecular weight: 339.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4480; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
- Properties:
- ChEMBL ID: CHEMBL2205836
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4077937
- Molecule type: Small molecule
- Molecular weight: 447.96
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 4.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 92; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4079972
- Molecule type: Small molecule
- Molecular weight: 508.09
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 65.2
- LogP: 6.13
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP2D6 expressed in insect cells
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2D6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL223079
- Molecule type: Small molecule
- Molecular weight: 481.97
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)CN1C1CCN(Cc2cccc(F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL221401
- Molecule type: Small molecule
- Molecular weight: 465.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 5.04
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human WI-38 cells assessed as cell growth inhibition measured after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2ccc(F)cc2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4163642
- Molecule type: Small molecule
- Molecular weight: 552.54
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 135.78
- LogP: 3.74
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: Cc1c(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
- Properties:
- ChEMBL ID: CHEMBL5169594
- Molecular weight: 685.72
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 183.12
- LogP: 2.77
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Human tumor cell cytotoxicity assay was performed using MTT (HT-29 cell line )
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1ccncc1)OCCO3
- Properties:
- ChEMBL ID: CHEMBL350118
- Molecule type: Small molecule
- Molecular weight: 499.5
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.65
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[n+]1cccc(CO)c1)OCO3
- Properties:
- ChEMBL ID: CHEMBL422886
- Molecule type: Small molecule
- Molecular weight: 514.51
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 123.99
- LogP: 1.64
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 1
- Fraction Csp3: 0.29
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human NCI-H322M cells at 10 uM after 48 hrs by SRB assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: NCI-H322M
- Target name: NCI-H322M
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4209105
- Molecule type: Small molecule
- Molecular weight: 444.56
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 4.91
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI; comment Not Active

## Query Molecule B
- Canonical SMILES: CCSc1nnc(Cc2ccc(OC)cc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4211985
- Molecule type: Small molecule
- Molecular weight: 325.44
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.94
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SUM149PT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
- Properties:
- ChEMBL ID: CHEMBL1976040
- Preferred name: ADAVOSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 500.61
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.34
- LogP: 2.89
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## 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 IC50; relation =; value 536.2; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)c4cccc(Cl)c4)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL4213124
- Molecule type: Small molecule
- Molecular weight: 554.13
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 7.27
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of duck liver FASN
- Assay organism: Anas platyrhynchos
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8500; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: O=C(O[C@H]1O[C@@H]2COc3c(c4cc(O)c(O)c(O)c4c4c(O)c(O)c(O)cc34)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(Oc2c(C(=O)O[C@@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]34)cc(O)c(O)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL449414
- Preferred name: GEMIN A
- Molecule type: Small molecule
- Molecular weight: 1841.3
- Heavy atoms: 132
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 50
- TPSA: 843.22
- LogP: 4.8
- Rotatable bonds: 10
- Ring count: 16
- Aromatic rings: 11
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melanocyte-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL376339
- Molecule type: Protein
- Molecular weight: 999.57
- Heavy atoms: 71
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 10
- TPSA: 311.57
- LogP: 0.86
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 560; units nM; pChEMBL 6.25; comment Antagonist

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCC(C3CCCCC3)CC2)NC(=O)[C@H]2CC3CCCCC3N2C1=O
- Properties:
- ChEMBL ID: CHEMBL2371972
- Molecule type: Unknown
- Molecular weight: 1081.41
- Heavy atoms: 78
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 274.1
- LogP: 4.84
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
- Assay organism: Homo sapiens
- Target name: NADPH oxidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5269456
- Molecular weight: 365.5
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1740; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL5278688
- Molecular weight: 395.53
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.02
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 72 hrs by vital dye exclusion/flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](CO)C2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL2441554
- Molecule type: Small molecule
- Molecular weight: 355.95
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 4.25
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15100; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
- Properties:
- ChEMBL ID: CHEMBL314854
- Preferred name: FINGOLIMOD
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 307.48
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.2
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.19