jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The activity against mutant HIV molecular clone V82F was determined
- 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: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.31; units nM; pChEMBL 9.51

## Query Molecule B
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL159496
- Molecule type: Small molecule
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as inhibition of cell proliferation incubated for 72 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: O=C1c2cccc3cccc(c23)C(=O)N1CC/N=C/c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5271807
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.63
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5670; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCNCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL5265946
- Molecular weight: 387.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.3
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of OSR1
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase OSR1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL561132
- Preferred name: MK-7246
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 416.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 79.61
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL3342332
- Preferred name: A-1155463
- Molecule type: Small molecule
- Molecular weight: 669.8
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 107.89
- LogP: 6.33
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cRAF
- Target name: RAF proto-oncogene serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL598626
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.8
- LogP: 5.38
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 126; units nM; pChEMBL 6.9

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL597592
- Molecule type: Small molecule
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 116.83
- LogP: 5.78
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK/SIRT1 in human HaCaT cells assessed as nitric oxide production at 10 uM incubated for 1 hr in presence of compound C by DAF-2D staining-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1c1ccc(CN2CCN(C)CC2)cc1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL4542609
- Molecule type: Unknown
- Molecular weight: 576.57
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 62.32
- LogP: 4.77
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.4

## 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: CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4569124
- Molecule type: Unknown
- Molecular weight: 405.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.91
- LogP: 3.82
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human A375 cells assessed as increase in cytochrome C protein level at 4 uM after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: A-375
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(-c3ccc(OC)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4CCC[C@H]4C=N5)c3)o2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1224856
- Molecule type: Small molecule
- Molecular weight: 642.71
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 126.97
- LogP: 6.39
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## 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: COc1ccc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1OCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
- Properties:
- ChEMBL ID: CHEMBL1224853
- Molecule type: Small molecule
- Molecular weight: 672.74
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 136.2
- LogP: 6.4
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IKK2
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC(F)(F)F)c4ncn(C)c43)s2)c1
- Properties:
- ChEMBL ID: CHEMBL1642551
- Molecule type: Small molecule
- Molecular weight: 448.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.73
- LogP: 4.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CCNCC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC)c4ncn(C)c43)s2)c1
- Properties:
- ChEMBL ID: CHEMBL1642561
- Molecule type: Small molecule
- Molecular weight: 437.57
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 96.76
- LogP: 3.46
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against Plasmodium falciparum 3D7 at 10 uM
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H](CO)[C@H]1[C@H](O)C[C@](C)(O)[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4759923
- Molecule type: Unknown
- Molecular weight: 262.26
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.29
- LogP: -1.4
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.46

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

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

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H](CO)[C@H]1[C@H](O)C[C@](C)(OC(C)=O)[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4755699
- Molecule type: Unknown
- Molecular weight: 304.3
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 130.36
- LogP: -0.83
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HeLa cells
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCC/C(O)=C1\C(=O)C(C)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL511041
- Preferred name: MELOPHLIN M
- Molecule type: Small molecule
- Molecular weight: 309.45
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.15
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## 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: CC(C)CCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL463415
- Preferred name: MELOPHLIN H
- Molecule type: Small molecule
- Molecular weight: 337.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 4.79
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MOLT4 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=c1[nH]c2ccc(C3=NCCN3)cc2c2c1sc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL2071090
- Molecule type: Small molecule
- Molecular weight: 355.85
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.25
- LogP: 3.67
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: Cl.O=C(Nc1ccc(C2=NCCN2)cc1)c1sc2ccccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2071082
- Molecule type: Small molecule
- Molecular weight: 392.31
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.49
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HDACi-sensitive YCC3 cells assessed as reduction in cell growth incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: YCC3/7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4781490
- Molecule type: Unknown
- Molecular weight: 393.84
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.74
- LogP: 2.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15370; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(F)c(Cl)c4)nc(Cl)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4784684
- Molecule type: Unknown
- Molecular weight: 522.37
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.75
- LogP: 5.9
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PAK 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc2nc(Nc3ccc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL4089425
- Molecule type: Small molecule
- Molecular weight: 453.94
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 94.31
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: Clc1ccc2nc(Nc3cnc4[nH]ncc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
- Properties:
- ChEMBL ID: CHEMBL4103825
- Molecule type: Small molecule
- Molecular weight: 454.93
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 5.43
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NAD-dependent protein deacetylase sirtuin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(-c3ccccc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2333666
- Molecule type: Small molecule
- Molecular weight: 540.21
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.92
- LogP: 6.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL257991
- Molecule type: Small molecule
- Molecular weight: 469.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.45
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse P388 cells assessed as cell growth inhibition incubated for 3 days
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL499943
- Preferred name: DIDEMNIN A
- Molecule type: Small molecule
- Molecular weight: 943.19
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 239.08
- LogP: 2.71
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.14

## 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@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL451930
- Preferred name: PLITIDEPSIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1110.36
- Heavy atoms: 79
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 284.74
- LogP: 2.52
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV1 3B infected in human CEM cells assessed as inhibition of virus-induced cytopathicity
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](C)NP(=O)(OCCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL455791
- Molecule type: Small molecule
- Molecular weight: 690.52
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.19
- LogP: 6.36
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.09

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

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

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](C)NP(=O)(OCCCNC(=O)C(C)c1cccc(Oc2ccccc2)c1)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL460116
- Molecule type: Small molecule
- Molecular weight: 575
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 112.19
- LogP: 6.1
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0