jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate at 30 uM measured for 1 hr by DCIP absorbance assay
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cn1)CCCCC2
- Properties:
- ChEMBL ID: CHEMBL4869858
- Molecule type: Unknown
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.22
- LogP: 4.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.8

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2O)CCCCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL4857838
- Molecule type: Unknown
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in mouse S180 cells allografted mouse assessed as induction of jumping behaviors at 1 umol/kg, ip for 7 consecutive days
- Assay organism: Mus musculus
- Assay cell type: CCRF S-180
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)OCc1ccccc1)c1cc2ccc(O)cc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL3337796
- Molecule type: Small molecule
- Molecular weight: 755.78
- Heavy atoms: 56
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 215.85
- LogP: 3.75
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.06

## 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[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3337794
- Molecule type: Small molecule
- Molecular weight: 781.87
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 195.62
- LogP: 5.8
- Rotatable bonds: 15
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-ad cells assessed as reduction in cell proliferation incubated for 6 days by d CellTiter Glo assay
- Assay organism: Homo sapiens
- Assay cell type: LC-2-ad
- Target name: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET
- Target type: CHIMERIC PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL4877264
- Molecule type: Unknown
- Molecular weight: 439.95
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.3
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: COC(=O)NC12CCC(n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL4857808
- Molecule type: Unknown
- Molecular weight: 440.94
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.08
- LogP: 4.07
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8800; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4218749
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.65
- LogP: 3
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human ECA109 cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: ECa-109
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1CN(C)CCO
- Properties:
- ChEMBL ID: CHEMBL246966
- Molecule type: Small molecule
- Molecular weight: 405.88
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.23
- LogP: 3.38
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 800; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1CN(C)CCOC(C)=O
- Properties:
- ChEMBL ID: CHEMBL246967
- Molecule type: Small molecule
- Molecular weight: 447.92
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.3
- LogP: 3.95
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of neurite outgrowth in Wistar rat Cortical neuron cells assessed as increase in neurite length incubated for 3 days by DAPI staining based high-content screening method
- Assay organism: Rattus norvegicus
- Assay cell type: Cortical neurone
- Target name: Cortical neurone
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: C[C@@H](N)Cn1ccc2cc(OCc3ccc(F)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL5402983
- Molecular weight: 298.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.18
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: C[C@@H](N)Cn1ccc2cc(OCc3ccccc3F)ccc21
- Properties:
- ChEMBL ID: CHEMBL5437610
- Molecular weight: 298.36
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.18
- LogP: 3.71
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in CHO cells after 90 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Prostaglandin D2 receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(CN2C(=O)N(C)C3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)c1C
- Properties:
- ChEMBL ID: CHEMBL2042380
- Molecule type: Small molecule
- Molecular weight: 472.89
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 120.35
- LogP: 2.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: Cc1onc(-c2ccccc2)c1CN1CCC2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL411521
- Molecule type: Small molecule
- Molecular weight: 465.89
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 103.95
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human MNAT1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: CDK-activating kinase assembly factor MAT1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 9.72; units nM; pChEMBL 8.01

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KBV1 cells overexpressing MDR1 after 4 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB-V1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2cccc(c2)-c2cccc(c2)-c2nc(co2)-c2nc(co2)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL2413993
- Molecule type: Small molecule
- Molecular weight: 576.57
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 162.32
- LogP: 5.36
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.26

## 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 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
- Properties:
- ChEMBL ID: CHEMBL2413998
- Molecule type: Small molecule
- Molecular weight: 629.59
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 217.62
- LogP: 4.15
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in mouse liver microsomes assessed as clearance measured upto 240 mins in presence of NADPH regenerating system by LC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5283559
- Molecular weight: 786.36
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 159.24
- LogP: 4.9
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

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

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

## Query Molecule B
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCNC(=O)COc3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5270900
- Molecular weight: 746.29
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 170.78
- LogP: 4.43
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL563647
- Molecule type: Small molecule
- Molecular weight: 563.72
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.02
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL914
- Preferred name: FEXOFENADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 501.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81
- LogP: 5.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 and 61, such as G12C, G12D, G12V, G12S, G13C, G13D, and Q61L, and others described herein). The purpose of this biochemical assay is to measure the ability of test compounds to covalently label nucleotide-loaded K-Ras isoforms. In assay buffer containing 12.5 mM HEPES pH 7.4, 75 mM NaCl, 1 mM MgCl2, 1 mM BME, 5 uM Cyclophilin A and 2 uM test compound, a 5 uM stock of GMP-PNP-loaded K-Ras (1-169) G12C is diluted 10-fold to yield a final concentration of 0.5 uM; with final sample volume being 100 uL. The sample is incubated at 25�� C. for a time period of up to 24 hours prior to quenching by the addition of 10 uL of 5% Formic Acid. Quenched samples are centrifuged at 15000 rpm for 15 minutes in a benchtop centrifuge before injecting a 10 uL aliquot onto a reverse phase C4 column and eluting into the mass spectrometer with an increasing acetonitrile gradient in the mobile phase. Analysis of raw data may be carried out using Waters MassLynx MS software, with % bound calculated from the deconvoluted protein peaks for labeled and unlabeled K-Ras.
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N(C)[C@H]1CCN(C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL5771046
- Molecular weight: 924.18
- Heavy atoms: 66
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 171.54
- LogP: 6
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1253300

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3csc(n3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC(F)(F)F)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
- Properties:
- ChEMBL ID: CHEMBL5802731
- Molecular weight: 949.11
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 168.3
- LogP: 6.26
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for DCAMKL2 kinase domain
- Target name: Serine/threonine-protein kinase DCLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERbeta by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL135
- Preferred name: ESTRADIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 272.39
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 3.61
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.6; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: Cc1c(/C=N/O)c2ccccc2n1-c1ccc(O)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL232023
- Molecule type: Small molecule
- Molecular weight: 284.29
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.75
- LogP: 3.59
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCc1csc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL1779803
- Molecule type: Small molecule
- Molecular weight: 237.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23.8; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: CCCNC(=S)NCC1CCc2ccc3ccc(OC)cc3c21
- Properties:
- ChEMBL ID: CHEMBL4288690
- Molecule type: Small molecule
- Molecular weight: 328.48
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 33.29
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.7