jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: permeability
- Label type: binary
- Binary semantics: activity
- Assay description: Permeability across monolayer of human Caco-2 cell
- Assay organism: Homo sapiens
- Assay cell type: Caco-2
- Target name: Caco-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c12
- Properties:
- ChEMBL ID: CHEMBL583657
- Molecule type: Small molecule
- Molecular weight: 405.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.71
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 permeability; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cccc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)c12
- Properties:
- ChEMBL ID: CHEMBL583905
- Molecule type: Small molecule
- Molecular weight: 405.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 82.71
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antineoplastic activity against mouse L1210 cells allografted in CDF1 mouse assessed as survival at 2 mg/kg qd for 9 days
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL49442
- Preferred name: AMETANTRONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 412.49
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 122.72
- LogP: 0.45
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.24

## 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: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
- Properties:
- ChEMBL ID: CHEMBL58
- Preferred name: MITOXANTRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.49
- Heavy atoms: 32
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 163.18
- LogP: -0.14
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human hepatocytes assessed as cell viability up to 50 uM after 90 mins by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL408
- Preferred name: TROGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 441.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.86
- LogP: 4.37
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- 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: Cc1c(C)c2c(c(C)c1OC(=O)CCCCCCCNC(=O)OC(C)(C)C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
- Properties:
- ChEMBL ID: CHEMBL1957927
- Molecule type: Small molecule
- Molecular weight: 680.86
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 129.26
- LogP: 7.87
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for PLK2 kinase domain
- Target name: Serine/threonine-protein kinase PLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## 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 Kd; relation =; value 330; units nM; pChEMBL 6.48

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL475251
- Preferred name: R-406
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 470.46
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 128.75
- LogP: 3.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonistic activity against histamine H3 receptor in guinea pig ileum
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(OCCCN2CCC(Cc3c[nH]cn3)CC2)nc1)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL204742
- Molecule type: Small molecule
- Molecular weight: 411.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.35
- LogP: 3.15
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 19.95; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: c1nc(CC2CCN(CCCOc3ccc(CCN4CCCCC4)cc3)CC2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL205129
- Molecule type: Small molecule
- Molecular weight: 410.61
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.39
- LogP: 4.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 8.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 6 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CCCC(C)(C)[C@H]1Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5281149
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC1=CCCC(C)(C)[C@@H]1Cc1c(O)cc(/C=C/c2ccc(O)cc2)cc1O
- Properties:
- ChEMBL ID: CHEMBL5282404
- Molecular weight: 364.49
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.9
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV with reverse transcriptase K103N/G190A double mutant assessed as inhibition of viral replication
- Assay organism: Human immunodeficiency virus
- Target name: Human immunodeficiency virus
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus

## Reference Molecule A
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL491019
- Molecule type: Small molecule
- Molecular weight: 411.25
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.82
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL489586
- Molecule type: Small molecule
- Molecular weight: 426.26
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.84
- LogP: 5.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TEL-fused JAK2 expressed in Ba/F3 cells assessed as inhibition of STAT5 phosphorylation after 60 mins by AlphaScreen assay
- Assay cell type: BaF3
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1938656
- Molecule type: Small molecule
- Molecular weight: 462.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.41
- LogP: 3
- Rotatable bonds: 7
- Ring count: 3
- 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 = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 959; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cnc(N)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12
- Properties:
- ChEMBL ID: CHEMBL1938652
- Molecule type: Small molecule
- Molecular weight: 367.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.24
- LogP: 3.8
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C2CC(F)(F)C2)n1
- Properties:
- ChEMBL ID: CHEMBL4860716
- Molecule type: Unknown
- Molecular weight: 389.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.75
- LogP: 2.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COC[C@H](C)n1cnnc1-c1cccc(NC(=O)c2cn(C)nc2OC)n1
- Properties:
- ChEMBL ID: CHEMBL4867281
- Molecule type: Unknown
- Molecular weight: 371.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.98
- LogP: 1.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding Affinity was tested on relative proportion of High Affinity Site of Dopamine receptor D2L
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL163087
- Molecule type: Small molecule
- Molecular weight: 277.53
- Heavy atoms: 19
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.47
- Rotatable bonds: 5
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: C#CC1=CCC(N(CCC)CCC)CC1
- Properties:
- ChEMBL ID: CHEMBL162762
- Molecule type: Small molecule
- Molecular weight: 205.34
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.22
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MMP2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nnc(NC(=O)[C@@H](C)NC(=O)/C=C/c3ccc(O)cc3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL521980
- Molecule type: Small molecule
- Molecular weight: 424.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.44
- LogP: 3.08
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
- Properties:
- ChEMBL ID: CHEMBL495491
- Molecule type: Small molecule
- Molecular weight: 457.35
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.98
- LogP: 4.12
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae after 20 hrs by liquid growth inhibition assay
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NN(CCCCN)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2031889
- Molecule type: Small molecule
- Molecular weight: 1123.37
- Heavy atoms: 80
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 442.4
- LogP: -3.75
- Rotatable bonds: 37
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

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

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)CN(Cc1ccc2ccccc2c1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2031890
- Molecule type: Small molecule
- Molecular weight: 1173.43
- Heavy atoms: 84
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 442.4
- LogP: -2.25
- Rotatable bonds: 37
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SK-N-MC cells assessed as reduction in cell viability by soft agar assay
- Assay organism: Homo sapiens
- Assay cell type: SK-N-MC
- Target name: SK-N-MC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5070553
- Molecule type: Unknown
- Molecular weight: 322.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.64
- LogP: 2.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CC1
- Properties:
- ChEMBL ID: CHEMBL4460561
- Molecule type: Unknown
- Molecular weight: 280.34
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.64
- LogP: 2.3
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human muscarinic M1 receptor expressed in CHO cells after 30 mins by GTPgamma35S binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CN/C(C)=N/c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL3618442
- Molecule type: Small molecule
- Molecular weight: 508.42
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.95
- LogP: 4.69
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 572; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: C/C(=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2)N(C)Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL3618447
- Molecule type: Small molecule
- Molecular weight: 510.41
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.93
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-histamine from human histamine H4 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Histamine H4 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1CCN(c2nc(N)nc3c2CCCC32CCCC2)C1
- Properties:
- ChEMBL ID: CHEMBL1089390
- Molecule type: Small molecule
- Molecular weight: 301.44
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.07
- LogP: 2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.87

## 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 Ki; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL492231
- Molecule type: Small molecule
- Molecular weight: 323.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.07
- LogP: 2.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.4