lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)NCc1csc2ccccc12
InChIKey: AWSKBQNOSRREEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.32, ALogP 1.19, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCNC(=S)Nc1ccc(OCC)cc1
InChIKey: IZIKORVGYQJQMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.33, ALogP 2.39, HBA 2, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): CCNC(=S)Nc1ccc(Cl)cc1
InChIKey: HNDPPFMCVAHWCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 214.72, ALogP 2.65, HBA 1, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cc1ccc(Cn2cnc3ccc(NC(=O)OCc4ccccc4)cc3c2=O)cc1C
InChIKey: HFTPWWWEDCJNRU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.48, ALogP 4.81, HBA 5, HBD 1, PSA 73.22, QED 0.51
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: KOAUQKJNSJNVIB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.31, ALogP 4.77, HBA 5, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): CC(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: URQPZKHZNDMWGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 409.32, ALogP 6.37, HBA 4, HBD 1, PSA 64.69, QED 0.43
Compound (SMILES): Cc1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: OWFZUYXZECRMQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.25, ALogP 5.68, HBA 4, HBD 1, PSA 58.9, QED 0.48
Compound (SMILES): Cc1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: NHRKHQVCKCBVEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.27, ALogP 5.56, HBA 4, HBD 1, PSA 64.69, QED 0.49
Compound (SMILES): CC(C)(C)c1nc(O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: OCSOPGWXKAJFIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 424.33, ALogP 6.67, HBA 4, HBD 1, PSA 58.9, QED 0.39
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)[nH]1
InChIKey: VFVDFPMMYPPLBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 458.78, ALogP 6.91, HBA 3, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): Cc1cc(OCc2c(-c3ccn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: LJPHTAPMSUAPLM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 546.02, ALogP 6.56, HBA 7, HBD 1, PSA 99.49, QED 0.25
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cn(C)c(=O)c3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: JUVJRHYUYFMMRT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 580.47, ALogP 7.21, HBA 7, HBD 1, PSA 99.49, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)ccc(=O)n3C)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: LUVDVIPPORLMGR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.02, ALogP 6.56, HBA 7, HBD 1, PSA 99.49, QED 0.25
Compound (SMILES): Cc1ccnc(C2(O)C3CCC2CN(C(c2ccccc2Cl)c2ccccc2Cl)C3)c1
InChIKey: ZPLILHQKRRQMKU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3586 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.41, ALogP 6.02, HBA 3, HBD 1, PSA 36.36, QED 0.53
Compound (SMILES): COC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZCNMZJMGPQGLKK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.43, ALogP 7.25, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CC(C)c1n[nH]c2c(=O)[nH]c(C[C@@H]3CCCC[C@H]3Nc3ncc(C(=O)O)c(C(F)(F)F)n3)nc12
InChIKey: UJQKNBFBUSXTSO-CMPLNLGQSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human recombinant PDE9 expressed in SF9 cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.46, ALogP 3.49, HBA 7, HBD 4, PSA 149.54, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.78, ALogP 0.72, HBA 6, HBD 4, PSA 134.01, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Cc3ccccn3)cc2)cc1
InChIKey: FVCNAFKLLLVRKV-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.61, ALogP 2.21, HBA 7, HBD 4, PSA 129.65, QED 0.27
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: XNHTXTLINNESCS-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 2.83, HBA 5, HBD 3, PSA 83.48, QED 0.43
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1
InChIKey: AQJCLQHNMBRSSX-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.49, ALogP 2.23, HBA 6, HBD 3, PSA 96.37, QED 0.42
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: XTWIHJARHCYNFX-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.52, ALogP 2, HBA 6, HBD 5, PSA 132.13, QED 0.22
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: ZZCPRLFJMWBCSV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Mus musculus
UniProt: Q920L1
Assay: Inhibition of delta-(5)-desaturase in mouse ABMC7 cells by high throughput radioassay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.21, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIKey: WYCXEKKLBAECDV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.77, ALogP 2.03, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3ccc(Cl)c(C(F)(F)F)c3)c(=O)c2c1
InChIKey: IDYGCGYCHOUWQB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.77, ALogP 3.05, HBA 5, HBD 2, PSA 84.22, QED 0.69
Compound (SMILES): CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: GMSTWIZAQXJBNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 423.35, ALogP 6.55, HBA 4, HBD 1, PSA 64.69, QED 0.4
Compound (SMILES): CC(C)(C)c1nc(N)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n1
InChIKey: QVFUKBUINZLPLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.79, ALogP 7.2, HBA 4, HBD 1, PSA 64.69, QED 0.35
Compound (SMILES): Oc1nc(-c2ccc(Cl)cc2)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: ADTDLLKEQWBPQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 478.77, ALogP 7.69, HBA 4, HBD 1, PSA 58.9, QED 0.29
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: CHXQDKNCEUHQNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.78, ALogP 7.57, HBA 4, HBD 1, PSA 64.69, QED 0.29
Compound (SMILES): COc1ccc(Cl)c(-c2noc(C(C)C)c2COc2ccc(-c3ccc4c(C(=O)O)cn(C)c4c3)c(C)c2)n1
InChIKey: LOUFJUUIECUECD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.02, ALogP 7.27, HBA 7, HBD 1, PSA 99.61, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3[nH]c(=O)ccc3Cl)noc2C(C)C)ccc1-c1ccc2c(C(=O)O)cn(C)c2c1
InChIKey: ZHMPQSZUNNTOEH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse chimeric FXR assessed as receptor transactivation by luciferase transcriptional reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 532, ALogP 6.55, HBA 6, HBD 2, PSA 110.35, QED 0.25
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: WSVWKHTVFGTTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR127543 from human 5HT1D receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): OCC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ANLLPDOAFMYHJC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.43, ALogP 6.64, HBA 2, HBD 1, PSA 23.47, QED 0.47
Compound (SMILES): O=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: UOPDUTKOYLKDSY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.41, ALogP 6.73, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CN(C)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: RXMUPNVSYKGKMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.68, ALogP -0.6, HBA 6, HBD 4, PSA 134.01, QED 0.41
Compound (SMILES): O=C(Cc1ccccn1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)cc1
InChIKey: AGRJTCRVGVQVTB-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.6, ALogP 4.47, HBA 5, HBD 4, PSA 99.27, QED 0.2
Compound (SMILES): Cc1cccnc1CC(=O)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: VMMOGXPDAWGYDP-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.53, ALogP 3.14, HBA 5, HBD 3, PSA 83.48, QED 0.42
Compound (SMILES): Cc1cc(C)nc(CC(=O)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1
InChIKey: FQWZNIUMQVNSJJ-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.55, ALogP 3.45, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): O=C(Cc1cccc(Cl)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: ONPJRGJAQQIRSO-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.94, ALogP 3.49, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): O=C(CO)Nc1ccc2ncn(Cc3cccc(-c4ccccc4)c3)c(=O)c2c1
InChIKey: SRCWQMIQDMSABI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.42, ALogP 3.04, HBA 5, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): O=C(CO)Nc1ccc2c(=O)n(Cc3ccc(Cl)c(Cl)c3)cnc2c1
InChIKey: QBWYZAHJEFWQPF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 378.21, ALogP 2.68, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(CO)Nc1cnc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: SYRGPVPKQWDULB-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.2, ALogP 2.08, HBA 6, HBD 2, PSA 97.11, QED 0.72
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C([O-])[N+]2(CCCCC2)N1Cc1ccccc1
InChIKey: HHAFGLUSRSKGJZ-BGERDNNASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Lineweaver-Burke method
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.48, ALogP 2.43, HBA 2, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)cc2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: DGBMTWHOODPTEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 9833 nM (pChEMBL 5.010000228881836)
Descriptors: MW 502.42, ALogP 8.77, HBA 3, HBD 0, PSA 38.67, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(N2CCNCC2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: GDWQUUCPLCSPGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 492.45, ALogP 6.37, HBA 5, HBD 1, PSA 53.94, QED 0.36
Compound (SMILES): CCN(CC)c1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: YCFZFWXDBBGAGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 479.46, ALogP 7.81, HBA 4, HBD 0, PSA 41.91, QED 0.29
Compound (SMILES): CC(C)(C)Nc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: FLTKRJYBXQQZTD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 479.46, ALogP 8.17, HBA 4, HBD 1, PSA 50.7, QED 0.32
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1
InChIKey: KWAYIPPRBHZSBU-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 270.38, ALogP 2.44, HBA 3, HBD 2, PSA 35.5, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1C
InChIKey: VIHUCKRDYCSWQL-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 2607 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.4, ALogP 2.75, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(C)c1
InChIKey: CKTXYRYJADRLRV-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 284.4, ALogP 2.75, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(C)cc1
InChIKey: ONSNNWXLUHKPDE-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 284.4, ALogP 2.75, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(F)cc1
InChIKey: ZDXWQKDOOAYJBD-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 288.37, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1Cl
InChIKey: MYUDLLKSAURVGJ-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XXHBZSGXGMJSEC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 465.42, ALogP 6.13, HBA 2, HBD 1, PSA 46.33, QED 0.49
Compound (SMILES): COC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: JIJLWHJNZOIXHR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.45, ALogP 6.96, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: ZXQRFYDNLYVWDD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 437.41, ALogP 6.56, HBA 2, HBD 1, PSA 29.26, QED 0.5
Compound (SMILES): CNC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: BLPNTGKZGRUNCM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 494.47, ALogP 6.53, HBA 2, HBD 2, PSA 44.37, QED 0.42
Compound (SMILES): NC(N)=NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N
InChIKey: MUXUBPXAMABMBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 297.75, ALogP 0.12, HBA 5, HBD 3, PSA 136.51, QED 0.52
Compound (SMILES): NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1
InChIKey: VUXLKOATKUTQHW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): NCc1noc(-c2c3ccccc3nn2Cc2ccccc2)n1
InChIKey: WAKOOJIYVSJBBE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 305.34, ALogP 2.59, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1cccc(Cn2nc(-c3nc(CN)no3)c3ccccc32)c1
InChIKey: BNMKCPCRZMOAKU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.37, ALogP 2.9, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-IGSHNTALSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity towards human plasmin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIKey: ILNSWVUXAPSPEH-PVAVHDDUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 257.38, ALogP 3.04, HBA 2, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): O=C(Cc1cccc(OCc2ccccc2)n1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: CFQLFVMTRYHSFZ-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.62, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): O=C(Cc1ncc[nH]1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: IJJIVWLLOMQWOM-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.48, ALogP 2.16, HBA 5, HBD 4, PSA 99.27, QED 0.37
Compound (SMILES): O=C(Cc1nccn1-c1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: CVVCQJIRZFNQJV-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 3.63, HBA 6, HBD 3, PSA 88.41, QED 0.28
Compound (SMILES): O=C(Cc1nccn1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: NBVWRRREAFTNHB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.6, ALogP 3.68, HBA 6, HBD 3, PSA 88.41, QED 0.25
Compound (SMILES): O=C(O)C(=O)Nc1ccc2ncn(Cc3ccc(Cl)c(Cl)c3)c(=O)c2c1
InChIKey: ZFQYHUXDDOLXRV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of delta-(9)-desaturase from human HepG2 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.2, ALogP 2.77, HBA 5, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCC[N+]12C([O-])[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1
InChIKey: XCJJAAMCALLTFM-XNFDFVQBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Lineweaver-Burke method
Measurement: Ki = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 450.58, ALogP 2.32, HBA 3, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CC(C)Nc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: ZNGMGMSYGRQIGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.43, ALogP 7.78, HBA 4, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1nc(NC(C)C)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: OXXZOOQIIFAICN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 508.45, ALogP 6.97, HBA 5, HBD 1, PSA 71.01, QED 0.29
Compound (SMILES): COc1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: JSMOMDVBSOQGAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 438.36, ALogP 6.97, HBA 4, HBD 0, PSA 47.9, QED 0.35
Compound (SMILES): CN(C)c1nc(C(C)(C)C)nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIKey: GOWJGXSXULZEEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.4, ALogP 7.03, HBA 4, HBD 0, PSA 41.91, QED 0.34
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(Cl)c1
InChIKey: YDGFCJZXRYFURC-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(Cl)cc1
InChIKey: ZCUPCXFJNBQNMK-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1OC
InChIKey: NTKCCYPDVMIZQP-AEFFLSMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(OC)c1
InChIKey: KCFUXTYNOWCQBR-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(OC)cc1
InChIKey: WGKLCHBGQMKIIW-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc2ccccc12
InChIKey: RLUHSIYRINOGAT-RTWAWAEBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 320.44, ALogP 3.6, HBA 3, HBD 2, PSA 35.5, QED 0.73
Compound (SMILES): O=C(NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl)C1CC1
InChIKey: IQKRJMYITRFRAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 505.49, ALogP 7.13, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1C2CCC1CC(c1ccccc1)(c1nc[nH]n1)C2
InChIKey: QZRGMVAIBSBSTK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 489.45, ALogP 6.81, HBA 3, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O/N=C/C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: DPBZECHCFPGDRS-UXHLAJHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.42, ALogP 7.11, HBA 3, HBD 1, PSA 35.83, QED 0.25
Compound (SMILES): NC(=O)C1(c2ccc(F)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: XOZUPJZIFKSWPZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.41, ALogP 6.27, HBA 2, HBD 1, PSA 46.33, QED 0.46
Compound (SMILES): Cc1cc(C)cc(Cn2nc(-c3nc(CN)no3)c3ccccc32)c1
InChIKey: DJBOMQYKACJXOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 333.4, ALogP 3.21, HBA 6, HBD 1, PSA 82.76, QED 0.62
Compound (SMILES): c1ccc(C[C@@H](c2ccccc2)N2CCCCC2)cc1
InChIKey: JQWJJJYHVHNXJH-IBGZPJMESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.4, ALogP 4.46, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(Cc1nc2ccccc2n1Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: DIEMPDVFYGCUFB-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.66, ALogP 4.84, HBA 6, HBD 3, PSA 88.41, QED 0.19
Compound (SMILES): O=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: UEJDWANQDHVOHZ-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.6, ALogP 3.68, HBA 6, HBD 3, PSA 88.41, QED 0.25
Compound (SMILES): O=C(Cc1nccn1Cc1ccc(Cl)cc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: PRRQGANLUANRHQ-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.05, ALogP 4.34, HBA 6, HBD 3, PSA 88.41, QED 0.23
Compound (SMILES): Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: BCSRILLXFBCDFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): Nc1ccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
InChIKey: RGCGLSPRERTEBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 545.61, ALogP 3.1, HBA 10, HBD 3, PSA 175.95, QED 0.16
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N)c2)c1-c1ccccc1
InChIKey: MOZFIGJRXOUTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 2 by CO2 hydration method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): c1ccc2c(c1)CC(c1ncc[nH]1)C2
InChIKey: KMKRWMBSKDDVCW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic Alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.29, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): c1ccc(C2CCc3nc[nH]c3C2)cc1
InChIKey: FNAMNTIDTBOHMV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 198.27, ALogP 2.68, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@]1(Cc2ccccc2)CC[N+]2(CCC[C@H]2C(=O)NC(=O)[C@@H](NC(C)(C)C)C(C)C)C1[O-]
InChIKey: QVIAEAPUVDTDCS-HIUBQNFQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by Hanes method
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 543.75, ALogP 1.19, HBA 6, HBD 4, PSA 136.38, QED 0.35
Compound (SMILES): CC(C)(C)c1nc(NCC(F)(F)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: UGOQZVLEHPFGMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 517.41, ALogP 7, HBA 5, HBD 2, PSA 70.93, QED 0.29
Compound (SMILES): CC(C)c1nc(OCc2ncon2)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2n1
InChIKey: MAKUUSXZRYVVJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 492.37, ALogP 6.75, HBA 7, HBD 0, PSA 86.82, QED 0.26
Compound (SMILES): CC(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c(=O)n1Cc1ncon1
InChIKey: OXFBXBCMWWZUBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 492.37, ALogP 5.99, HBA 7, HBD 0, PSA 86.7, QED 0.3
Compound (SMILES): CC(C)(C)c1nc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIKey: RCDDRZOJAVJMCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human cannabinoid CB2R expressed in CHO cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.36, ALogP 5.9, HBA 5, HBD 1, PSA 75.94, QED 0.35
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N(C)c1ccccc1
InChIKey: RZKZTKPGTZKVOQ-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.37, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(Cl)c1)N(C)c1ccccc1
InChIKey: VMHPHANZAYAVEB-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(Cl)cc1)N(C)c1ccccc1
InChIKey: ITZFVZTXKPPHPP-SJORKVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 304.82, ALogP 3.1, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccc(OC)cc1)N(C)c1ccccc1
InChIKey: BJBCUOODXPAOKN-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 300.4, ALogP 2.45, HBA 4, HBD 2, PSA 44.73, QED 0.82
Compound (SMILES): CN(c1ccccc1)[C@@H](c1ccccc1)[C@H](O)CN
InChIKey: RNEOSZBYBZJIGX-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 49.49, QED 0.86
Compound (SMILES): NC(=O)C1(c2ccc(Cl)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: QWSHRMLHRIRDFK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 499.87, ALogP 6.79, HBA 2, HBD 1, PSA 46.33, QED 0.42
Compound (SMILES): COc1ccc(C2(C(N)=O)CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)cc1
InChIKey: AXRTXOCKWKDAKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.45, ALogP 6.14, HBA 3, HBD 1, PSA 55.56, QED 0.45
Compound (SMILES): C[C@]12N[C@@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-HOTGVXAUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): O=C(Cc1nccn1Cc1ccc(Br)cc1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: WQVVILMKQWJJNF-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.5, ALogP 4.45, HBA 6, HBD 3, PSA 88.41, QED 0.21
Compound (SMILES): O=C(Cc1nccn1Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIKey: QMKCPJFVWUHBTI-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.66, ALogP 4.84, HBA 6, HBD 3, PSA 88.41, QED 0.19
Compound (SMILES): CC(Cc1ccc(NC(=O)Cc2nccn2Cc2ccccc2)cc1)NC[C@H](O)COc1ccccc1
InChIKey: HFHHNHNEBZCVRQ-JVHFYALYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.63, ALogP 4.07, HBA 6, HBD 3, PSA 88.41, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2ccc(N)cc2)c1-c1ccccc1
InChIKey: JSXPDSGSEZZNNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 513.56, ALogP 2.05, HBA 11, HBD 3, PSA 185.18, QED 0.19
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: OEBLMTPGIMBONY-YMZYAJTMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 718.78, ALogP 5.45, HBA 13, HBD 2, PSA 208.79, QED 0.07
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(C)=O
InChIKey: CNODLJDWJMKVKL-JEIPZWNWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 656.71, ALogP 4.15, HBA 13, HBD 2, PSA 208.79, QED 0.09
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: GBGZSBVVAFVBEV-ULDVOPSXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 716.76, ALogP 4.1, HBA 15, HBD 2, PSA 227.25, QED 0.06
Compound (SMILES): CCOC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: VQUNPLBDXDNKKD-XQQUEIPISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 748.8, ALogP 5.42, HBA 14, HBD 2, PSA 218.02, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(/N=N/C(C(=O)c4ccccc4)C(=O)c4ccccc4)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: LHXPOEVUVIQLEC-VGFSZAGXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 780.85, ALogP 6.74, HBA 13, HBD 2, PSA 208.79, QED 0.05
Compound (SMILES): CC(=O)C(/N=N/c1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1)C(=O)OC(C)(C)C
InChIKey: GMAHSGXZFKUGOL-BSRQYYOTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 714.79, ALogP 4.9, HBA 14, HBD 2, PSA 218.02, QED 0.06
Compound (SMILES): N#Cc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)c3ccccc3)c2-c2ccccc2)c1
InChIKey: MUHKPXPWRCQQSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.6, ALogP 3.39, HBA 10, HBD 2, PSA 173.72, QED 0.23
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2nn(-c3cccc(I)c3)c(-c3ccccc3)c2C(=O)c2ccccc2)s1
InChIKey: AMAKPAWXPWLJCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burke plot
Measurement: Ki = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 656.49, ALogP 4.13, HBA 9, HBD 2, PSA 149.93, QED 0.15
Compound (SMILES): C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2Cl)CC1
InChIKey: JSDMNVWPECZJKQ-CWSKOGRWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by [S35]GTPgammaS binding
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 461.99, ALogP 3.85, HBA 6, HBD 2, PSA 90.56, QED 0.66
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2C)CC1
InChIKey: WGBOTEMLMSBMCJ-WVQHILGCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by [S35]GTPgammaS binding
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 441.58, ALogP 3.5, HBA 6, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)C4(C)CCC(=O)CC4)nc3cc2Cl)CC1
InChIKey: SYPUQPMFIUFKOF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by [S35]GTPgammaS binding
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.93, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.79
Compound (SMILES): CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1
InChIKey: NXSFKUCSWRJBEE-HZCBDIJESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity against ORL1 receptor by [S35]GTPgammaS binding
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.97, ALogP 3.87, HBA 5, HBD 2, PSA 72.46, QED 0.74