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: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
- Assay organism: Bos taurus
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL589
- Preferred name: ROPINIROLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 2.85
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6810; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: NCCc1ccc(O)c2c1CC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL278188
- Molecule type: Small molecule
- Molecular weight: 192.22
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: 0.39
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi epimastigotes assessed as parasite growth inhibition measured after 24 hrs by CellTiter-glo luminescence assay
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CCC)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5175982
- Molecular weight: 544.82
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 7.38
- Rotatable bonds: 15
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)[C@@H](C)[C@H]1CC[C@H](CCCC)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5188214
- Molecular weight: 558.84
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 7.78
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at MEG1 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4441156
- Molecule type: Unknown
- Molecular weight: 1257.16
- Heavy atoms: 87
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 19
- TPSA: 571.39
- LogP: -4.3
- Rotatable bonds: 36
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- 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: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4447351
- Molecule type: Unknown
- Molecular weight: 1241.21
- Heavy atoms: 86
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 534.09
- LogP: -3.12
- Rotatable bonds: 35
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: Schistosoma mansoni
- Target type: ORGANISM
- Target organism: Schistosoma mansoni

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL364587
- Molecule type: Small molecule
- Molecular weight: 344.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic
- type Activity; comment Toxic

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(Nc2nccc(-c3c(C(C)(C)O)nn4ncccc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4592289
- Molecule type: Unknown
- Molecular weight: 402.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.23
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cccc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL5287228
- Molecular weight: 354.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 50.7
- LogP: 5.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74.79; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2csc(-c3csc(Nc4cccc(F)c4)n3)n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5277075
- Molecular weight: 413.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 56.27
- LogP: 5.83
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
- Assay organism: Homo sapiens
- Target name: Free fatty acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)C1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
- Properties:
- ChEMBL ID: CHEMBL4447610
- Molecule type: Unknown
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.84

## 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 EC50; relation =; value 501.19; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)Nc2ccccc2C)C(CCc2ccccc2)C2=C(CCCC2=O)N1
- Properties:
- ChEMBL ID: CHEMBL4567938
- Molecule type: Unknown
- Molecular weight: 400.52
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Dose-Displacement Binding Assay: Radioligand dose-displacement binding assays for -opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membrane protein/well in a final volume of 500 ul binding buffer (10 mM MgCl2, 1 mM EDTA, 5% DMSO, 50 mM HEPES, pH 7.4). Reactions were carried out in the absence or presence of increasing concentrations of unlabeled naloxone. All reactions were conducted in 96-deep well polypropylene plates for 2 hr at room temperature. Binding reactions were terminated by rapid filtration onto 96-well Unifilter GF/C filter plates (Perkin Elmer, Shelton, Conn.), presoaked in 0.5% polyethylenimine using a 96-well tissue harvester (Perkin Elmer, Shelton, Conn.) followed by performing three filtration washes with 500 ul of ice-cold binding buffer. Filter plates were subsequently dried at 50 C. for 2-3 hours. BetaScint scintillation cocktail (Perkin Elmer, Shelton, Conn.) was added (50 ul/well), and plates were counted using a Packard Top-Count.
- Assay organism: Homo sapiens
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4cc6ccccc6o4)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]315
- Properties:
- ChEMBL ID: CHEMBL4108315
- Molecule type: Small molecule
- Molecular weight: 556.72
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 50.06
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.6
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 275.25; units nM; pChEMBL 6.56; comment 318810

## Query Molecule B
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL3678965
- Molecule type: Small molecule
- Molecular weight: 558.76
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.92
- LogP: 6.19
- Rotatable bonds: 7
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.59
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans NCPF 3179 strain; na = not active
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)n1cc(NC(=O)c2cc(NC=O)cn2C)cc1C(=O)Nc1cc(C(=O)NCCCN2CCOCC2)n(C)c1
- Properties:
- ChEMBL ID: CHEMBL66491
- Molecule type: Small molecule
- Molecular weight: 566.66
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.66
- LogP: 2.27
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.2

## 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 MIC; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN4CCOCC4)n(C)c3)n(CCC(C)C)c2)n(C)c1
- Properties:
- ChEMBL ID: CHEMBL306204
- Molecule type: Small molecule
- Molecular weight: 608.74
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 143.66
- LogP: 3.13
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Human cPLA2 alpha using Enzyme assay(PC/DOG assay)
- Target name: Cytosolic phospholipase A2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(Cc1ccccc1-c1ccccc1)[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL428996
- Molecule type: Small molecule
- Molecular weight: 794.95
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.89
- LogP: 8.22
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: O=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](Oc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL428827
- Molecule type: Small molecule
- Molecular weight: 741.87
- Heavy atoms: 53
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.81
- LogP: 7.3
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NCI/ADR-RES
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)OCCn2cnc(Br)c2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL4554937
- Molecule type: Unknown
- Molecular weight: 557.44
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 107.34
- LogP: 3.72
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13990; units nM; pChEMBL 4.85

## Query Molecule B
- Canonical SMILES: CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\C=C/C(=O)OCCOCCOC(=O)CC45CC6CC(CC(C6)C4)C5)CC[C@]3(C)C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5094712
- Molecule type: Unknown
- Molecular weight: 646.87
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 7.16
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal 6His-tagged wild type TRKA (486 to 786 residues) (unknown origin) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]-ATP based TopCount NXT liquid scintillation assay
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4297627
- Preferred name: SELITRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.42
- LogP: 2.67
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3889654
- Preferred name: LAROTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 9.05
## 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/8/1934(H1N1)) infected in MDCK cells assessed as cell protection after 72 hrs by cytopathic effect assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N(C)C
- Properties:
- ChEMBL ID: CHEMBL3317969
- Molecule type: Small molecule
- Molecular weight: 362.8
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.8
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: CN(C)c1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4CCC[C@@H](NC(=O)N5CCOCC5)C4)n3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3317998
- Molecule type: Small molecule
- Molecular weight: 482.56
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 111.3
- LogP: 2.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CA IX incubated for 15 mins by stopped-flow instrument based assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL5555730
- Molecular weight: 304.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.04
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27.5; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: Nc1ccc2c(c1)NC(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL5567040
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 1.15
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of the compound in dilute acids
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=N/NC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2262264
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.62
- LogP: 3.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.38

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Insoluble

## Query Molecule B
- Canonical SMILES: O=C(NN=C(c1ccccc1)c1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL2262263
- Molecule type: Small molecule
- Molecular weight: 459.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.38
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth after 48 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(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2N)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3823710
- Molecule type: Small molecule
- Molecular weight: 429.5
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 113.52
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3450; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4441081
- Molecule type: Unknown
- Molecular weight: 445.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 122.75
- LogP: 2.42
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 4.21