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 IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1c(-c2cn(C3CCNCC3)nn2)cnc2c1[nH]c1cc(C#N)ccc12
- Properties:
- ChEMBL ID: CHEMBL5088802
- Molecule type: Unknown
- Molecular weight: 400.49
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.24
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.5; units nM; pChEMBL 8.82

## Query Molecule B
- Canonical SMILES: CC(C)Nc1c(C(=O)NCCC2CCNC2)cnc2c1[nH]c1cc(C#N)ccc12
- Properties:
- ChEMBL ID: CHEMBL5074470
- Molecule type: Unknown
- Molecular weight: 390.49
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 105.63
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound in PBS at 2 uM measured over 25 mins in presence of illumination by halogen lamp
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COCCOCCOCCOc1ccc(/C=C/C2=[N+]3C(=C(c4ccc(OCC(=O)NCCc5ccc(S(=O)(=O)NC(=O)NC6CCCCC6)cc5)cc4)c4c(C)c(Br)c(/C=C/c5ccc(OCCOCCOCCOC)cc5)n4[B-]3(F)F)C(C)=C2Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4202661
- Molecule type: Small molecule
- Molecular weight: 1364.02
- Heavy atoms: 88
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.38
- LogP: 10.75
- Rotatable bonds: 34
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: COCCOCCOCCn1c2ccccc2c2cc(/C=C/C3=[N+]4C(=C(c5ccc(OCC(=O)NCCc6ccc(S(=O)(=O)NC(=O)NC7CCCCC7)cc6)cc5)c5c(C)c(Br)c(/C=C/c6ccc7c(c6)c6ccccc6n7CCOCCOCCOC)n5[B-]4(F)F)C(C)=C3Br)ccc21
- Properties:
- ChEMBL ID: CHEMBL4204009
- Molecule type: Unknown
- Molecular weight: 1510.21
- Heavy atoms: 100
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 186.78
- LogP: 14.21
- Rotatable bonds: 32
- Ring count: 12
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4519096
- Molecule type: Unknown
- Molecular weight: 1636.92
- Heavy atoms: 115
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 23
- TPSA: 587.21
- LogP: -3.81
- Rotatable bonds: 26
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.68; units nM; pChEMBL 9.17

## Query Molecule B
- Canonical SMILES: S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
- Properties:
- ChEMBL ID: CHEMBL103769
- Molecule type: Small molecule
- Molecular weight: 556.36
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 68.87
- LogP: 5.37
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration against viral replication by Reverse transcriptase
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(NNC(=O)c1ccccc1S)c1ccccc1S
- Properties:
- ChEMBL ID: CHEMBL157428
- Preferred name: BIS(THIOSALICYL)HYDRAZIDE
- Molecule type: Small molecule
- Molecular weight: 304.4
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 58.2
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
- Properties:
- ChEMBL ID: CHEMBL157373
- Molecule type: Small molecule
- Molecular weight: 606.78
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 116.4
- LogP: 5.21
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Salmonella typhimurium TA100 in presence of liver S9 fraction by AMES test
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1
- Properties:
- ChEMBL ID: CHEMBL5176964
- Molecular weight: 356.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.06
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## 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: CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
- Properties:
- ChEMBL ID: CHEMBL5180568
- Molecular weight: 384.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.13
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-c2cnc(C(=O)N3CCOCC3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3608874
- Molecule type: Small molecule
- Molecular weight: 337.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.73
- LogP: 0.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cnc(C3CCC3)o2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3608877
- Molecule type: Small molecule
- Molecular weight: 292.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.19
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glutamine synthetase, chloroplastic
- Target type: SINGLE PROTEIN
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL191613
- Preferred name: 2,4-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID
- Molecule type: Small molecule
- Molecular weight: 336
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 2.04
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## 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 21183.61; units nM; pChEMBL 4.67
- type IC50; relation =; value 21200; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: O=P(O)(O)C(Nc1cc(Cl)ccc1Cl)P(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL2252810
- Preferred name: 2,5-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID
- Molecule type: Small molecule
- Molecular weight: 336
- Heavy atoms: 18
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 127.09
- LogP: 2.04
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]CGRP as radioligand after 180 minutes of incubation at pH 7.4
- Assay organism: Rattus norvegicus
- Assay tissue: Spleen
- Target name: Calcitonin gene-related peptide type 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(CCNC(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL198925
- Molecule type: Small molecule
- Molecular weight: 789.57
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 162.15
- LogP: 3.74
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70500; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
- Properties:
- ChEMBL ID: CHEMBL197529
- Molecule type: Small molecule
- Molecular weight: 869.66
- Heavy atoms: 54
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 176.47
- LogP: 4.41
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL583187
- Molecule type: Small molecule
- Molecular weight: 393.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 89.45
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CN(C)Cc1nc2c(sc3ccc(-c4cccc(O)c4)cc32)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL583913
- Molecule type: Small molecule
- Molecular weight: 351.43
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.22
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition at 12.5 to 1000 ug/mL after 24 hrs by broth dilution assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL2430491
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.61
- LogP: 3.75
- Rotatable bonds: 3
- 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: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: Cc1cccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL2430488
- Molecule type: Small molecule
- Molecular weight: 325.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.38
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes assessed as parasite growth inhibition measured after 48 hrs by hemocytometer chamber based analysis
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5175732
- Molecular weight: 1744.16
- Heavy atoms: 125
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 591.8
- LogP: 0.37
- Rotatable bonds: 53
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 16800; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5175912
- Molecular weight: 2562.16
- Heavy atoms: 180
- Hydrogen bond donors: 32
- Hydrogen bond acceptors: 33
- TPSA: 936.8
- LogP: -4.69
- Rotatable bonds: 84
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mammalian alpha-glucosidase (lysosomal) was determined in bovine liver
- Assay organism: Bos taurus
- Assay tissue: Liver
- Target name: Alpha-glucosidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CC[C@H]1NC[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2114189
- Molecule type: Small molecule
- Molecular weight: 131.17
- Heavy atoms: 9
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: -0.91
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89000; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(-c3cccnc3)nc(NNC(=S)NC3CCCCC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5631240
- Molecular weight: 392.53
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 74.76
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10400; units nM; pChEMBL 4.98

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL105442
- Preferred name: CI-1040
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 478.66
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OCC
- Properties:
- ChEMBL ID: CHEMBL321045
- Molecule type: Small molecule
- Molecular weight: 479.99
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.99
- LogP: 6.19
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro functional activity measured by changes in cytosolic [Ca2+] concentrations against rat metabotropic glutamate receptor 5
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Cl)c(-n2nnc(-c3ccccn3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL197731
- Molecule type: Small molecule
- Molecular weight: 282.69
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.28
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 334; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Cl)cc(-n2nnc(-c3ccccn3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL197798
- Molecule type: Small molecule
- Molecular weight: 282.69
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.28
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.15