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: Receptor Binding Assay: Alpha-1 receptor binding studies were performed according to the methods described by Greengrass and Bremner (Eur. J. Pharmacol., 55:323-326, 1979) on rat cortical membrane preparation using [3H]-prazosine (0.22-0.37 nM) as ligand. The non-specific binding was determined in the presence of 10 μM phentolamine.
- Target name: Alpha-1A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.88; units nM; pChEMBL 9.06; comment 261453

## Query Molecule B
- Canonical SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL715
- Preferred name: OLANZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 30.87
- LogP: 3.44
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ILS
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo % increase in life span of treated animals (OD) over that of control mice bearing tumor, determined against P388 leukemia cells; NA=no activity(<20% ILS)
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)N1CC2CC23C1=CC(=O)c1[nH]cc(C)c13
- Properties:
- ChEMBL ID: CHEMBL156709
- Molecule type: Small molecule
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 53.17
- LogP: 4.64
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.69

## 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 ILS; comment Inactive

## Query Molecule B
- Canonical SMILES: CC1=C(C(=O)N2CC3CC34C2=CC(=O)c2[nH]cc(C)c24)Cc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL154144
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 53.17
- LogP: 3.53
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCC827 cells at 1 uM after 24 hrs using propidium iodide by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: HCC827
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccsc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL3263964
- Molecule type: Small molecule
- Molecular weight: 662.81
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.23
- LogP: 6.72
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.15

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL1173655
- Preferred name: AFATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(-c2cccnc2)cc1OC1CCC1
- Properties:
- ChEMBL ID: CHEMBL4473517
- Molecule type: Unknown
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.21
- LogP: 2.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.93

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cc(-c2cncc(-c3cnn(C(C)C)c3)c2)ccc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4588193
- Molecule type: Unknown
- Molecular weight: 364.45
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.03
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against chloroquine-sensitive asexual Plasmodium falciparum NF54 infected in human erythrocytes assessed as inhibition of parasite proliferation at 100 to 500 nM after 96 hrs by SYBR Green I fluorescence based assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOc1cc2c(=O)c(C(=O)NCCOCCO)c[nH]c2cc1OCC
- Properties:
- ChEMBL ID: CHEMBL3808497
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.88
- LogP: 4.19
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## 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: CCCCCCCCCCOc1cc2c(=O)c(C(=O)NCc3ccc(F)cc3)c[nH]c2cc1OCC
- Properties:
- ChEMBL ID: CHEMBL3808950
- Molecule type: Small molecule
- Molecular weight: 496.62
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.42
- LogP: 6.52
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in calcium efflux by Fluo-8AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1nc(COCc2ccccc2F)c2c1CCN(Cc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL5190303
- Molecular weight: 543.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.82
- LogP: 5.43
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 650; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: CC1(C)C2CCC1(C)C(NCc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL5188313
- Molecular weight: 421.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.59
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in mouse liver microsomes in presence of NADPH measured after 5 mins by single ion monitoring mode based LC-MS method
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C([Si](C)(C)CCCCCC)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL5408623
- Molecular weight: 400.64
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 6.25
- Rotatable bonds: 8
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.23

## 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: C=C(C)[C@@H]1CCC(C)=C[C@H]1C1=C(O)C(=O)C(CCCCC)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL4635276
- Molecule type: Unknown
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of osteogenesis differentiation in human Mesenchymal stem cells at 20 uM incubated for 21 days by Alizarin Red S staining-based microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: Mesenchymal stem cells
- Target name: Mesenchymal stem cells
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(N(C)Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5079649
- Molecule type: Unknown
- Molecular weight: 460.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.43
- LogP: 6.43
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1nc(-c2ccccc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5086883
- Molecule type: Unknown
- Molecular weight: 364.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.43
- LogP: 4.85
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.64

## 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: Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3410672
- Molecule type: Small molecule
- Molecular weight: 517.68
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 116.68
- LogP: 2.21
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 912.01; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1312643
- Molecule type: Small molecule
- Molecular weight: 396.47
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 85.28
- LogP: 2.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism assessed as 1 uM Escherichia coli DH5alpha beta lactamase CTX-M-9 mediated metabolite formation at 1 mM after 5 hrs by HPLC analysis
- Assay organism: Escherichia coli DH5[alpha]
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3781539
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 20
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 161.98
- LogP: -3.09
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.27

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

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text metabolite_detected

## Query Molecule B
- Canonical SMILES: N[C@@H](CC[C@]1(O)CNC1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3780336
- Molecule type: Small molecule
- Molecular weight: 188.18
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: -1.96
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC in human HeLa cell extract using Fluor deLys as substrate by fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
- Properties:
- ChEMBL ID: CHEMBL2413319
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.71
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 540; units nM; pChEMBL 6.27

## Query Molecule B
- Canonical SMILES: CCCCCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1
- Properties:
- ChEMBL ID: CHEMBL2413321
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 65.71
- LogP: 4.38
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEp-2 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: HEp-2
- Target name: HEp-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibitory concentration on HIV-I nevirapine resistant strain.
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCc1c(C)nc(O)c(N)c1Cc1cc(C)cc(C)c1
- Properties:
- ChEMBL ID: CHEMBL57733
- Molecule type: Small molecule
- Molecular weight: 270.38
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.14
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CCc1c(C)nc(O)c(N)c1C(=O)c1cc(C)cc(C)c1
- Properties:
- ChEMBL ID: CHEMBL128931
- Molecule type: Small molecule
- Molecular weight: 284.36
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.21
- LogP: 3.09
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for RPS6KA3(Kin.Dom.1 - N-terminal) kinase domain
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## 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 Kd; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
- Properties:
- ChEMBL ID: CHEMBL91829
- Preferred name: RUBOXISTAURIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.5
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TMP-resistant Staphylococcus aureus DHFR F99Y mutant assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
- Assay organism: Staphylococcus aureus
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C(=O)N(CC)CC)cc1-c1cc2nc(N)nc(N)c2cc1C
- Properties:
- ChEMBL ID: CHEMBL1818129
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.36
- LogP: 3.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: CCOc1ccc2ccccc2c1-c1cc2nc(N)nc(N)c2cc1C
- Properties:
- ChEMBL ID: CHEMBL1818128
- Molecule type: Small molecule
- Molecular weight: 344.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 4.32
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.62