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: Inhibition of Drosophila melanogaster Mth ectodomain transfected into human HEK cells assessed as inhibition of N-Stunted-induced Mth signaling
- Assay organism: Drosophila melanogaster
- Assay cell type: HEK293
- Target name: G-protein coupled receptor Mth
- Target type: SINGLE PROTEIN
- Target organism: Drosophila melanogaster

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1221881
- Molecule type: Protein
- Molecular weight: 3338.08
- Heavy atoms: 235
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 41
- TPSA: 1346.57
- LogP: -8.33
- Rotatable bonds: 110
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1221882
- Molecule type: Protein
- Molecular weight: 3146.69
- Heavy atoms: 222
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 41
- TPSA: 1350.66
- LogP: -12.91
- Rotatable bonds: 104
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@@H]2C3=C([C@H]4C[C@@]3(C)[C@]3(C4)C(=O)O[C@@H]4[C@H]5C(C)=CCC5=C(CO)CC[C@H]43)[C@@](C)(O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5632216
- Molecular weight: 492.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.93
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21200; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL238722
- Molecule type: Small molecule
- Molecular weight: 554.85
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 7.83
- Rotatable bonds: 29
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-hematine formation after 18 to 24 hrs by ferriprotoporphyrin 9 biomineralization inhibition test
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2SCC(=O)N2CCCCNc2ccnc3cc(Cl)ccc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL1812346
- Molecule type: Small molecule
- Molecular weight: 472.01
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 63.69
- LogP: 5.37
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 79450; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COc1cc(C2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1812352
- Molecule type: Small molecule
- Molecular weight: 429.93
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.69
- LogP: 4.29
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of cPLA2 in mouse RAW264.7 cells
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C1CC[C@@]1(C)c3cc[n+](CC(=O)O)cc3CCC21
- Properties:
- ChEMBL ID: CHEMBL495870
- Preferred name: SPONGIDINE B
- Molecule type: Small molecule
- Molecular weight: 414.57
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.48
- LogP: 4.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.72
- QED: 0.6

## 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: CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)c3cc[n+](CCS(=O)(=O)O)cc3CCC21
- Properties:
- ChEMBL ID: CHEMBL495871
- Preferred name: SPONGIDINE D
- Molecule type: Small molecule
- Molecular weight: 406.61
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.25
- LogP: 4.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 1
- Fraction Csp3: 0.78
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TTK (unknown origin)
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(Cc4ccccc4)cn23)ccc1C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL4642174
- Molecule type: Unknown
- Molecular weight: 493.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.32
- LogP: 5.55
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(Oc4ccccc4)cn23)ccc1C(=O)NC1CC1
- Properties:
- ChEMBL ID: CHEMBL4634949
- Molecule type: Unknown
- Molecular weight: 495.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.55
- LogP: 5.75
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 assessed as parasite growth inhibition
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: FC(F)Oc1ccc(-c2nnc3cncc(OCCc4ccco4)n23)cc1
- Properties:
- ChEMBL ID: CHEMBL5206139
- Molecular weight: 372.33
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.68
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.49

## 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: CC(C)(C)Oc1ccc(-c2nnc3cncc(OCC(O)c4ccc(F)c(F)c4)n23)cc1
- Properties:
- ChEMBL ID: CHEMBL5189218
- Molecular weight: 440.45
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus A/Puerto Rico/8/34 expressing wild type M2 proton channel infected in MDCK cells assessed as inhibition of viral replication measured after 10 hrs by miniplaque assay
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Assay cell type: MDCK
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1(C)N=C(N)S[C@]12CC[C@@H](C)CC2
- Properties:
- ChEMBL ID: CHEMBL3929560
- Molecule type: Small molecule
- Molecular weight: 212.36
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.38
- LogP: 2.78
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL660
- Preferred name: AMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 151.25
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKA (unknown origin) using LRRASLG as substrate after 1 hr by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: c1nc(N2CCC3(CCCCN3)CC2)c2nc[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL2420909
- Molecule type: Small molecule
- Molecular weight: 272.36
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.73
- LogP: 1.47
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: c1ccc(CC2CCNC3(CCN(c4ncnc5[nH]cnc45)CC3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2420900
- Molecule type: Small molecule
- Molecular weight: 362.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.73
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT 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: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCC(=O)NO)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5182360
- Molecular weight: 519.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.66
- LogP: 3.54
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7610; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCOc5ccc(C(=O)NO)cc5)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5181688
- Molecular weight: 611.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 135.89
- LogP: 4.84
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL2170610
- Preferred name: BI 9627
- Molecule type: Small molecule
- Molecular weight: 356.35
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 99.28
- LogP: 2.05
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## 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 92; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cc(Cl)c2c(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)ccnc21
- Properties:
- ChEMBL ID: CHEMBL4546802
- Preferred name: BAY-4900
- Molecule type: Unknown
- Molecular weight: 437.24
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.88
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CK1delta (unknown origin) by KINOMEScan assay
- Assay organism: Homo sapiens
- Target name: Casein kinase I isoform delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3393603
- Molecule type: Small molecule
- Molecular weight: 411.42
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.9
- LogP: 4.24
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5700; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O/N=C1/c2ccccc2-c2nc3ccccc3nc21
- Properties:
- ChEMBL ID: CHEMBL3393601
- Molecule type: Small molecule
- Molecular weight: 247.26
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.37
- LogP: 2.84
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Candida albicans secreted aspartic protease
- Assay organism: Candida albicans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(O)=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL455017
- Preferred name: VINCOSAMIDE
- Molecule type: Small molecule
- Molecular weight: 514.53
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 164.94
- LogP: 0.36
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.32

## 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: C=C[C@@H]1C2=C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=C(O)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL464839
- Preferred name: NAUCLEOSIDE B
- Molecule type: Small molecule
- Molecular weight: 512.52
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 164.94
- LogP: 0.28
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
- Assay organism: Homo sapiens
- Target name: Ras-related protein Rab-7a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Cc2c(sc(NC(=S)NC(=O)C3CCCCC3)c2C(=O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL4079309
- Molecule type: Small molecule
- Molecular weight: 396.53
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.66
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 810; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccco3)c2C(=O)O)CO1
- Properties:
- ChEMBL ID: CHEMBL4068483
- Molecule type: Small molecule
- Molecular weight: 380.45
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.8
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist binding of 2-chloro-[3H]-adenosine to rat brain
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2nc[nH]c2n(C)c1=O.O
- Properties:
- ChEMBL ID: CHEMBL1355736
- Preferred name: THEOPHYLLINE
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 198.18
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 104.18
- LogP: -1.86
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4500; units nM; pChEMBL 5.35
- type Ki; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL420705
- Preferred name: (S)-PIA
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 125.55
- LogP: 0.48
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mn2+
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(O)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL34249
- Molecule type: Small molecule
- Molecular weight: 351.02
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 135.29
- LogP: 1.54
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL3116306
- Molecule type: Small molecule
- Molecular weight: 350.03
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 141.08
- LogP: 1.5
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.7