jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of Mycobacterium tuberculosis AAC(2')-1c assessed as compound acetylation activity by Ellman's method
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4299497
- Molecule type: Small molecule
- Molecular weight: 695.96
- Heavy atoms: 47
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 268.17
- LogP: -0.88
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## 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: CCCCCCCCCCSC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@@H](CN)[C@H](O)[C@@H](O)[C@@H]3N)[C@@H](N)C[C@H]2N)[C@@H](O)[C@H](N)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4299495
- Molecule type: Small molecule
- Molecular weight: 639.86
- Heavy atoms: 43
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 15
- TPSA: 268.17
- LogP: -2.44
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of MUTYH mRNA level in human HeLa cells at 1 uM incubated for 6 days by qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cc2c(N3CCOC[C@@H]3C)ccnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4096813
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.25
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.9

## 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: Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL3782004
- Molecule type: Small molecule
- Molecular weight: 295.17
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells 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: CC(C)=CCc1c2c(c3[nH]c4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL508187
- Preferred name: ATALAPHYLLININE
- Molecule type: Small molecule
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.55
- LogP: 4.79
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: hTERT-BJ
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: C=CCC1CC(Cc2cn([C@@H](Cc3ccccc3)c3nc(C(=O)OC)co3)nn2)CC(O[Si](C)(C)C(C)(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL4563925
- Molecule type: Unknown
- Molecular weight: 564.8
- Heavy atoms: 40
- Hydrogen bond acceptors: 7
- TPSA: 92.27
- LogP: 6.81
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.03

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Plasmodium falciparum glutathione reductase
- Assay organism: Plasmodium falciparum
- Target name: Glutathione reductase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL135287
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.42
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## 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 IC50; relation =; value 4500; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CC1=C(CCCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL187788
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 101.53
- LogP: 2.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of alkaline phosphatase at 2 uM measured every 2 mins from up to 30 mins by fluorometric analysis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c3ccc(=O)cc-3oc3cc(OCOP(=O)(O)O)ccc23)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1818141
- Molecule type: Small molecule
- Molecular weight: 442.36
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.43
- LogP: 4.33
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## 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(-c2c3ccc(=O)cc-3oc3cc(OP(=O)(O)O)ccc23)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1818142
- Molecule type: Small molecule
- Molecular weight: 412.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 106.2
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as Zn2+-compound complex formation at 50 uM after 10 mins by UV-Vis spectroscopic method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)C(Cc2cn(CCC(=O)NCCCN3CCN(CCCNC(=O)CCN4CCN(CCCN[C@H]5CC[C@@]6(C)C(=CC[C@H]7[C@@H]8CC[C@H]([C@H](C)CCCC(C)C)[C@@]8(C)CC[C@@H]76)C5)CC4)CC3)nn2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4211010
- Molecule type: Small molecule
- Molecular weight: 1269.77
- Heavy atoms: 92
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 206.96
- LogP: 9.85
- Rotatable bonds: 34
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## 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: COc1cc(/C=C/C(=O)C(Cc2cn(CCCCC(=O)NCCCN3CCN(CCCNCCN[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@@]7(C)CC[C@@H]65)C4)CC3)nn2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4215148
- Molecule type: Small molecule
- Molecular weight: 1143.61
- Heavy atoms: 83
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 183.41
- LogP: 10.7
- Rotatable bonds: 32
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human cathepsin L using Z-Phe-Arg-NHMec substrate
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL381191
- Molecule type: Small molecule
- Molecular weight: 342.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.01
- LogP: 2.24
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)NCC#N
- Properties:
- ChEMBL ID: CHEMBL383781
- Molecule type: Small molecule
- Molecular weight: 359.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.22
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U937 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.9; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)c2ccccc2NC(=O)[C@@H]([C@@H](O)c2ccccc2)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2386713
- Molecule type: Small molecule
- Molecular weight: 480.57
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 127.84
- LogP: 1.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against HEK293 cells expressing OCT1 assessed as reduction in cell viability at 250 uM incubated for 12 hrs by resazurin dye based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL5266270
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: C/C=C1\C2CC(=O)OC[C@@H](c3ccc(O)c(O)c3)OC[C@H]3O[C@@H](O[C@@H]1OC=C2C(=O)OC)[C@H](O)[C@@H](O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL5285127
- Molecular weight: 538.5
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 190.67
- LogP: -0.1
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The stable cell line expressing human SGLT1 was seeded at 5x104 cells/well on BioCoat Poly-D-Lysine 96 well plate with Lid (Becton Dickinson and Company) and cultured at 37 C. under 5% CO2 overnight. The medium was replaced with 100 uL/well of a Na (+) buffer (140 mM choline chloride, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) followed by incubation for 20 minutes at 37 C. under 5% CO2. After removing the Na (+) buffer, a test compound solution which was prepared from Na (+) buffer (140 mM NaCl, 2 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 10 mM HEPES, 5 mM Tris, pH7.4) containing BSA was added thereto at 40 uL/well. In addition, Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG was added thereto at 40 uL/well, and was mixed well. Na (+) buffer containing BSA was added to a blank well at 40 uL/well and additionally adding a Na (+) buffer containing 8 kBq of 14C-AMG and 2 mM AMG, and was mixed well.
- Assay organism: Homo sapiens
- Target name: Sodium/glucose cotransporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL3690957
- Molecule type: Small molecule
- Molecular weight: 404.47
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.25
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66; comment 265823

## Query Molecule B
- Canonical SMILES: O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(C(F)(F)F)C(F)(F)F)c3)n(-c3ccc(Cl)cc3)n2)CN1
- Properties:
- ChEMBL ID: CHEMBL3695189
- Molecule type: Small molecule
- Molecular weight: 560.88
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.25
- LogP: 5.28
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myotonin-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3715238
- Molecule type: Small molecule
- Molecular weight: 419.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.2
- LogP: 3
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Br)C2=O)COc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4549667
- Preferred name: TP-030-2
- Molecule type: Unknown
- Molecular weight: 481.35
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 67.67
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Trifunctional purine biosynthetic protein adenosine-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 33768.45; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H460 cells after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ccc2cc(-c3cnc(N)nc3-c3ccccc3O)ccc21
- Properties:
- ChEMBL ID: CHEMBL1774663
- Molecule type: Small molecule
- Molecular weight: 316.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.96
- LogP: 3.59
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.5; units nM; pChEMBL 7.69

## Query Molecule B
- Canonical SMILES: CCN(C)c1ccc(-c2cnc(N)nc2-c2ccccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL460781
- Molecule type: Small molecule
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.27
- LogP: 3.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type recombinant C terminal His6-tagged HCV1b NS5B Cdelta21 RNA dependent RNA polymerase activity expressed in Escherichia coli JM109 (DE3) using poly rA/U12 template primer by liquid scintillation counting
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: CC1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3cccc4cccnc34)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2153819
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.51
- LogP: 2.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36700; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1cc(/C=N/Nc2ccccc2C(=O)O)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL2153816
- Molecule type: Small molecule
- Molecular weight: 365.18
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.15
- LogP: 3.31
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.69