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: Cytotoxicity against human HeLa cells at 20 ug/ml after 48 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]1(O)C(=O)[C@H](C)[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2012307
- Preferred name: PREUSSOCHROMONE F
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 0.07
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]1(O)[C@@H](O)[C@H](C)[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL2012306
- Preferred name: PREUSSOCHROMONE E
- Molecule type: Small molecule
- Molecular weight: 308.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.29
- LogP: -0.13
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate preincubated for 15 mins relative to control in presence of higher glutathione disulfide concentration
- Assay organism: Homo sapiens
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
- Properties:
- ChEMBL ID: CHEMBL517107
- Molecule type: Small molecule
- Molecular weight: 378.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.22
- LogP: 0.77
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2C1c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL2336520
- Molecule type: Small molecule
- Molecular weight: 583.45
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 111.1
- LogP: 5.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759102
- Molecule type: Small molecule
- Molecular weight: 411.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 5.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759939
- Molecule type: Small molecule
- Molecular weight: 387.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.94
- LogP: 4.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL1774386
- Molecule type: Small molecule
- Molecular weight: 464.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.72
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1150; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1774537
- Molecule type: Small molecule
- Molecular weight: 512.46
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 35.58
- LogP: 5.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MECL1 in human MOLT4 cells by ELISA
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL4297468
- Preferred name: ZETOMIPZOMIB
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 586.69
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 158.83
- LogP: 0.39
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 623; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
- Properties:
- ChEMBL ID: CHEMBL3237875
- Molecule type: Protein
- Molecular weight: 580.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.6
- LogP: 0.64
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human WiDr cells at 20 uM by modified MTT assay
- Assay organism: Homo sapiens
- Assay cell type: WiDr
- Target name: WiDr
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(CO)[C@H]1C[C@@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]23C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL538422
- Preferred name: NORALPINDENOSIDE A
- Molecule type: Small molecule
- Molecular weight: 616.75
- Heavy atoms: 43
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 198.76
- LogP: -0.58
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.13

## 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)[C@H]1C[C@@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]23C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL538423
- Preferred name: NORALPINDENOSIDE B
- Molecule type: Small molecule
- Molecular weight: 600.75
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 178.53
- LogP: 0.45
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BT-474 cells assessed as inhibition of cell growth measured after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)S(=O)(=O)NCC1(Sc2nnc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5436719
- Molecular weight: 696.48
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.4
- LogP: 7.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## 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 15280; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2nnc(SC3(CNS(=O)(=O)C(C)(C)C)C(=O)N(Cc4ccc(Br)cc4)c4ccccc43)n2-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5422260
- Molecular weight: 732.73
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.42
- LogP: 6.96
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against acyl-coenzyme A:cholesterol acyltransferase 1 from rat hepatic microsomes.
- Assay organism: Rattus norvegicus
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2CCCC[C@H]2NC(=O)C(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL45617
- Molecule type: Small molecule
- Molecular weight: 399.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 5.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1c2ccccc2OC[C@@H]1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL45580
- Molecule type: Small molecule
- Molecular weight: 435.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of H+/K+ ATPase in hog gastric mucosa
- Assay organism: Sus scrofa
- Assay tissue: Gastric mucosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCc1cn2c(C)c(C)nc2c2c1CCC(c1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL239034
- Molecule type: Small molecule
- Molecular weight: 320.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.53
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501.19; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cc1nc2c3c(c(C(=O)N(C)C)cn2c1C)CCC(c1ccccc1)C3
- Properties:
- ChEMBL ID: CHEMBL241801
- Molecule type: Small molecule
- Molecular weight: 347.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.61
- LogP: 3.93
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 20s immunoproteasome beta-5i subunit
- Assay organism: Homo sapiens
- Target name: Proteasome subunit beta type-8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)NCc1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5431856
- Molecular weight: 492.34
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 160.62
- LogP: 0.14
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)C[C@H](NC(=O)c1cc(-c2ccccc2)ccn1)C(=O)NCc1cccc(B(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5421990
- Molecular weight: 502.38
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 140.65
- LogP: 1.15
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit [3H]nitrendipine binding to the calcium channel receptor(CCR) in rat cerebral cortex homogenate.
- Assay tissue: Cerebral cortex
- Target name: Voltage-gated L-type calcium channel
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3S2)cc1
- Properties:
- ChEMBL ID: CHEMBL33096
- Molecule type: Small molecule
- Molecular weight: 392.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 5.12
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 420; units nM; pChEMBL 6.38

## Query Molecule B
- Canonical SMILES: CC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2c(CN(C)C)ccc21
- Properties:
- ChEMBL ID: CHEMBL430463
- Molecule type: Small molecule
- Molecular weight: 424.95
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.47
- LogP: 5.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK/STAT signaling pathway in human U-937 cells assessed as inhibition of IL-13 stimulated STAT6 phosphorylation
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5405817
- Molecular weight: 583.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.32
- LogP: 4.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 43; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4447181
- Preferred name: LONDAMOCITINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 599.66
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 132.55
- LogP: 3.25
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against ZIKV SL0612 infected in African green monkey Vero CCL81 cells pretreated with compound followed by viral infection and measured at 96 hrs post-infection by MTS assay
- Assay organism: Zika virus
- Assay cell type: Vero
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)[C@H]1F
- Properties:
- ChEMBL ID: CHEMBL4638533
- Molecule type: Unknown
- Molecular weight: 297.29
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.57

## 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: Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CCO)C1(F)F
- Properties:
- ChEMBL ID: CHEMBL4644901
- Molecule type: Unknown
- Molecular weight: 315.28
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of NO generation in Sprague-Dawley albino rat liver homogenate at 10'-4 M after 1 hr by Griess reaction
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Liver
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: [O-][n+]1onc2cc(OCc3nc4ccccc4s3)ccc21
- Properties:
- ChEMBL ID: CHEMBL2180642
- Molecule type: Small molecule
- Molecular weight: 299.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.09
- LogP: 2.65
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.54

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

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

## Query Molecule B
- Canonical SMILES: [O-][n+]1onc2cc(OCc3ccc(F)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL2180646
- Molecule type: Small molecule
- Molecular weight: 260.22
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.2
- LogP: 2.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human ROCK2 at 10 umol/L
- Assay organism: Homo sapiens
- Target name: Rho-associated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL502835
- Preferred name: NINTEDANIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 539.64
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.22
- LogP: 3.62
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.35

## 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)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL497049
- Molecule type: Small molecule
- Molecular weight: 467.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.67
- LogP: 5.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0