jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human D2 dopamine receptor.
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
- Properties:
- ChEMBL ID: CHEMBL708
- Preferred name: ZIPRASIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 412.95
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 48.47
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.8; units nM; pChEMBL 8.55

## Query Molecule B
- Canonical SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
- Properties:
- ChEMBL ID: CHEMBL85
- Preferred name: RISPERIDONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 410.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 64.16
- LogP: 3.59
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 9.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MM1S cells assessed as reduction in cell viability measured after 72 hrs by Celltitre-glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: MM1.S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
- Properties:
- ChEMBL ID: CHEMBL3987016
- Preferred name: MIVEBRESIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 459.47
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.19
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.5; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
- Properties:
- ChEMBL ID: CHEMBL4440098
- Molecule type: Unknown
- Molecular weight: 459.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 93.53
- LogP: 4
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Immunosuppressive activity in ICR mouse B cells assessed as inhibition of LPS-stimulated cell proliferation after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(O)c(C(=O)O)c1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL2178112
- Molecule type: Small molecule
- Molecular weight: 302.71
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.6
- LogP: 3.64
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1780; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1C
- Properties:
- ChEMBL ID: CHEMBL2178108
- Molecule type: Small molecule
- Molecular weight: 280.78
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.99
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Staphylococcus aureus DNA gyrase incubated for 30 mins in presence of relaxed plasmid DNA by supercoiling based gel electrophoresis analysis
- Assay organism: Staphylococcus aureus
- Target name: DNA gyrase
- Target type: PROTEIN COMPLEX
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5437108
- Molecular weight: 600.07
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 151.38
- LogP: 2.83
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2820; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: binary
- Binary semantics: toxic
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)CN(CC(C)C)N=O
- Properties:
- ChEMBL ID: CHEMBL352481
- Molecule type: Small molecule
- Molecular weight: 158.24
- Heavy atoms: 11
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 32.67
- LogP: 2.28
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.45

## 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 Potency; comment Not toxic

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@@H]1CCCN1N=O
- Properties:
- ChEMBL ID: CHEMBL355593
- Molecule type: Small molecule
- Molecular weight: 172.18
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 58.97
- LogP: 0.7
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Kinase Assay: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle.
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)NC[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5768693
- Molecular weight: 441.89
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.03
- LogP: 4.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97; comment 853610

## Query Molecule B
- Canonical SMILES: COc1ccc(Cn2ccc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL5813038
- Molecular weight: 501.99
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.86
- LogP: 7.21
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
- Assay organism: Homo sapiens
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(N(C)C(=O)c2ccc(-c3ccc(OC)cc3OC)s2)c1
- Properties:
- ChEMBL ID: CHEMBL2324370
- Molecule type: Small molecule
- Molecular weight: 383.47
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48
- LogP: 4.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1927; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2ccc(C(=O)N(C)c3cccc(OC)c3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL2324679
- Molecule type: Small molecule
- Molecular weight: 353.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity of compound to human peroxisome proliferator-activated receptor alpha was determined by competitive binding assay
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL107789
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL115604
- Molecule type: Small molecule
- Molecular weight: 409.4
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 4.3
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of (+)-[3H]-pentazocine from sigma1 recetor in guinea-pig brain membranes without cerebellum by radioligand binding assay
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Sigma non-opioid intracellular receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CCN(CCCCc1cn(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCc2c1ccc(OC)c2OC
- Properties:
- ChEMBL ID: CHEMBL3355378
- Molecule type: Small molecule
- Molecular weight: 486.63
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.63
- LogP: 7.12
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50.8; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: COc1ccc(CCN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3355366
- Molecule type: Small molecule
- Molecular weight: 430.57
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.4
- LogP: 6.28
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mPGES-1 in human A549 cells assessed as reduction in interleukin-1 beta-induced PGE2 production incubated for 30 mins followed by IL-1beta stimulation for 16 to 20 hrs in presence of 2% fetal bovine serum by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Prostaglandin E synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Cl)c1Nc1nc2cc(C(=O)N[C@H]3CC[C@H](C(F)(F)F)CC3)c3c(c2[nH]1)OCCO3
- Properties:
- ChEMBL ID: CHEMBL3956753
- Molecule type: Small molecule
- Molecular weight: 508.93
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.27
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 128.6; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C#CC4CC4)c(F)c3)c3c(c21)OCCO3
- Properties:
- ChEMBL ID: CHEMBL3944077
- Molecule type: Small molecule
- Molecular weight: 534.95
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.41
- LogP: 6.03
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HT-29 human colon tumor cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1CC[C@H](Nc2nc(NCC3CC3)c3ncn(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL356034
- Molecule type: Small molecule
- Molecular weight: 369.52
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.68
- LogP: 3.45
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: N[C@H]1CC[C@H](Nc2nc(NCc3cccc(I)c3)c3ncn(C4CCCC4)c3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL423582
- Molecule type: Small molecule
- Molecular weight: 531.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 93.68
- LogP: 4.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human immunodeficiency virus type 1 (with V106A resistant mutation) was determined in HeLa-CD4 MAGI 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: CCCc1c(O)nc2ccc(Cl)cc2c1OCC1CCC1
- Properties:
- ChEMBL ID: CHEMBL190406
- Molecule type: Small molecule
- Molecular weight: 305.81
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 124; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: CCCc1c(O)nc2ccc(Cl)cc2c1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL190889
- Molecule type: Small molecule
- Molecular weight: 305.81
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.35
- LogP: 4.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: SH2 domain-containing protein 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2326998
- Molecule type: Small molecule
- Molecular weight: 596.53
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 169.72
- LogP: 2.8
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.21

## 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: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2326678
- Molecule type: Small molecule
- Molecular weight: 595.55
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 186.51
- LogP: 2.5
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane.
- Assay tissue: Heart
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL303684
- Molecule type: Small molecule
- Molecular weight: 536.68
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 107.11
- LogP: 4.01
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21.4; units nM; pChEMBL 7.67

## Query Molecule B
- Canonical SMILES: NCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL305197
- Molecule type: Small molecule
- Molecular weight: 436.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.8
- LogP: 2.45
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1CCN(/C(=N\O)c2cc3cc(Cl)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL1632413
- Molecule type: Small molecule
- Molecular weight: 292.77
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.86
- LogP: 2.2
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7.94; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CN1CCC(/C(=N/O)c2nc3cc(Cl)ccc3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL1632414
- Molecule type: Small molecule
- Molecular weight: 292.77
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.51
- LogP: 2.74
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 8.1