lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1cnc2c(NC(CO)c3ccccc3)nc(N3CCC[C@H]3CO)nc21
InChIKey: UVDXAWIPPFJUKV-BHWOMJMDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.5, ALogP 2.51, HBA 8, HBD 3, PSA 99.33, QED 0.56
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)c3ccccc3)nc21
InChIKey: DCVFIOLIQYKZMA-IBGZPJMESA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.5, ALogP 4.16, HBA 7, HBD 3, PSA 87.89, QED 0.41
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N[C@@H](CO)Cc3ccccc3)nc21
InChIKey: DDFMQYRPIBVRHP-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 416.53, ALogP 4.03, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCC[C@H]3CO)nc21
InChIKey: AYNMLENGSDFFOL-INIZCTEOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.47, ALogP 2.98, HBA 7, HBD 2, PSA 79.1, QED 0.7
Compound (SMILES): N#Cc1c(Br)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: BDPJWRZJFZYRCG-ADVRJHOBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 372.15, ALogP 0.24, HBA 8, HBD 3, PSA 130.21, QED 0.69
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-PAMFSDIKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards Cholecystokinin type A receptor was determined in guinea pig pancreatic membranes using [125I]-BH-CCK-8 as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1089.22
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: LWLWLSWDXYMACR-DTEDLYEKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity towards Cholecystokinin type A receptor was determined in guinea pig pancreatic membranes using [125I]-BH-CCK-8 as radioligand
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 1089.22
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: DHCHKDDLRCAHHM-AZUAARDMSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 376.5, ALogP 5.02, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: PZUDKLUTQZCRLE-LQTJEWOUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.26, ALogP -0.53, HBA 8, HBD 3, PSA 130.21, QED 0.68
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC[C@H](NC(=O)CCC(=O)O)c1ccccc1
InChIKey: QCVHVATWUZWEJD-LVHZCVTNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CC(=O)O)c1ccccc1.O
InChIKey: RCMFGKHBLMCXRO-VBDASSDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex Cholecystokinin type B receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 600.72, ALogP 4.47, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): CC(=O)O.C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NC[C@H](NC(=O)CCCC(=O)O)c1ccccc1
InChIKey: MLERQJJZRWVWBV-GHZNNJLPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex Cholecystokinin type B receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 628.77, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.17
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC(OC(=O)CCC(=O)O)c1ccccc1
InChIKey: QSAQIPVKISWRAT-XBBPMVEWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 615.73, ALogP 5.29, HBA 6, HBD 4, PSA 146.82, QED 0.2
Compound (SMILES): OC(CCN1CCN(c2ccc3ccccc3n2)CC1)c1csc2ccc(F)cc12
InChIKey: SKZALCXJWOZPOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 421.54, ALogP 4.83, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C1=O
InChIKey: MXJQZOZFDCAXRY-SVTBVOTRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human cloned Bradykinin receptor B2 expressed in CHO cells using [3H]-bradykinin as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1228.43
Compound (SMILES): C=C[C@H](C=O)O[C@H](C=O)n1cnc2c(N)ncnc21
InChIKey: OLCSAIWMKVBNCC-HTQZYQBOSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition constant against Adenosine deaminase was determined from calf intestinal mucosa
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 261.24, ALogP -0.12, HBA 8, HBD 1, PSA 112.99, QED 0.57
Compound (SMILES): CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12
InChIKey: YSLIKCKRXZNCIC-AZUAARDMSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 362.47, ALogP 4.63, HBA 3, HBD 1, PSA 55.13, QED 0.59
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)C3
InChIKey: IZAXWIYFWPIURS-QNLKUILJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human cloned Bradykinin receptor B2 expressed in CHO cells by [3H]bradykinin displacement.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1222.4
Compound (SMILES): COc1ccccc1O[C@@H]1CCC(NCC2COc3ccccc3O2)C1O
InChIKey: VEWHQFCTRYPEDT-CYCYRBNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 371.43, ALogP 2.4, HBA 6, HBD 2, PSA 69.18, QED 0.81
Compound (SMILES): COc1cccc(OC)c1O[C@@H]1CCC(NCC2COc3ccccc3O2)C1O
InChIKey: RYFUCNGARHQDEH-PARSUAIFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.46, ALogP 2.4, HBA 7, HBD 2, PSA 78.41, QED 0.74
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
InChIKey: IKPPBJDJHHEIKQ-WCQYABFASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 286.38, ALogP 3.41, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCc1nc2cccc([C@@H]3C[C@H]3CNC(=O)C3CC3)c2o1
InChIKey: IWJWBQBEAXVCHX-WCQYABFASA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 284.36, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(CC)oc12
InChIKey: ANKIVXZVMSJHIB-CMPLNLGQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 272.35, ALogP 3.02, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccc5ccccc5c4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: ZSXCQUHBSATCCZ-JWDZAJNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccc(-c5ccccc5)cc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: OZBNFFZIMBTLAB-PZEBTOFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 509.65, ALogP 5.21, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIKey: PISNLBSRVGDYRY-KURRUYSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: LLYKFTJDMLXUDK-XVMPFKDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.55, ALogP 3.54, HBA 5, HBD 2, PSA 62.16, QED 0.76
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1c1cccc2nc(CCCCc3ccccc3)oc12)C1CC1
InChIKey: UROBQRKWWWYDEL-PZJWPPBQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding of 2-[125I]iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 388.51, ALogP 5.02, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): C[C@]12CC[C@H](O)C=C1CC[C@H]1C3CC/C(=C/C=N\O)[C@@]3(C)CC[C@@H]12
InChIKey: TVTQJLDGUNMYTM-KURRUYSQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 rat enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: IBSRUZNQVVJFNR-MYNHSOFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.67, ALogP 5.85, HBA 5, HBD 2, PSA 62.16, QED 0.32
Compound (SMILES): C/C(=N/O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PUAYLIXQYVQBPE-HMOJSPRLSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@]2(CO)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VSJZHRQZVXIRAK-MGURBANRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.47, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WJINZNWBMZDWPK-ZYVPZICASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): Oc1ccc2c3c1OC1[C@H](OCc4cccc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
InChIKey: SFXSYZVVJJLJLE-JWDZAJNQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for the binding affinity against the Mu opioid receptor in guinea pig brain using [3H]-DAMGO
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 483.61, ALogP 4.69, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RZHUUXCHZATEMA-BGUDKVOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 547.48, ALogP 5.12, HBA 6, HBD 2, PSA 89.29, QED 0.4
Compound (SMILES): CC(C)N(Cc1[nH]nnc1CN1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1)C(C)C
InChIKey: UENVXBNURKGZEE-KHWNGSORSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 631.64, ALogP 7.28, HBA 6, HBD 1, PSA 66.51, QED 0.24
Compound (SMILES): C[C@@H](O[C@H]1OCCN(Cc2nn[nH]c2CN2CCCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QZCMEGCLHDHJRZ-CXAHNHKCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 601.57, ALogP 6.25, HBA 6, HBD 1, PSA 66.51, QED 0.31
Compound (SMILES): O=C(N[C@H]1CC[C@H]2C[C@@H](N3CCN(c4ccccn4)CC3)CC[C@@H]2C1)c1ccccc1
InChIKey: OVQXIVRARLGKOO-SBFWRKJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine D2 receptor from rat striatal membranes, using [3H]- spiperone as radioligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 418.59, ALogP 3.97, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QRBQTBMHAOMKGV-HOBPFDQESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of Cytochrome P450 17 of human testicular microsomes at 25 uM progesterone
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 331.5, ALogP 4.78, HBA 3, HBD 2, PSA 52.82, QED 0.31
Compound (SMILES): C/C(=N/O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: MNKHZNNYOXGHTI-VWGCAOCTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Evaluated for the inhibitory activity towards Cytochrome P450 17 human enzyme using testicular microsome at 25 uM of substrate (progesterone)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: MJFGMRJCVGUNKW-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: HWIIVBDKHXGZNT-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 399.45, ALogP 3.23, HBA 4, HBD 3, PSA 99.82, QED 0.59
Compound (SMILES): CC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: YUEMCZUWZQHRNJ-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.48, ALogP 3.57, HBA 5, HBD 2, PSA 100.1, QED 0.48
Compound (SMILES): CN1C(=O)[C@H](NC(=O)NCc2cccc(O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZXRQKKXKVMRTCQ-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.46, ALogP 3.03, HBA 4, HBD 3, PSA 94.03, QED 0.61
Compound (SMILES): C=Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: SOORZBPYQXHESS-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.48, ALogP 4.29, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(O)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GBJHXAATJXWCAB-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 400.44, ALogP 3.35, HBA 4, HBD 3, PSA 94.03, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CN)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WVYSUSAAOBZMLL-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 413.48, ALogP 3.11, HBA 4, HBD 3, PSA 99.82, QED 0.61
Compound (SMILES): CC(=O)[C@@]1(Br)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: OWLZRDQECRPHDO-TVWVXWENSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.38, ALogP 5.03, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RWBRUCCWZPSBFC-SJOKZOANSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: UQVIXFCYKBWZPJ-XXHSLLPRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 330.47, ALogP 3.65, HBA 3, HBD 1, PSA 49.83, QED 0.59
Compound (SMILES): CN(C=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JEYIJMIYBMHNBY-BPSSIEEOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.5, ALogP 3.77, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: LHNVKVKZPHUYQO-SRWWVFQWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 328.45, ALogP 3.85, HBA 3, HBD 0, PSA 46.67, QED 0.69
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1C
InChIKey: QDBZAAWPKCEIBY-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transporter (DAT) in rat caudate-putamen
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 335.5, ALogP 4.21, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FLEBIYNUTZNISZ-YZXCLFAISA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 89800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.52, ALogP 4.27, HBA 2, HBD 2, PSA 46.25, QED 0.71
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@@H]2CO)N3C)cc1
InChIKey: XTNMIAPGRFQODN-YHNBSYBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 245.37, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cc1ccc([C@@H](O)[C@@H]2C3CC[C@H](C[C@@H]2c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-LINFZWIXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity for dopamine transporter was assessed by the ability to displace [3H]WIN-35428 from rat caudate-putamen tissue
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@@H](/C=N/O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPZUYEMARDNNSD-CTQUAEGZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 343.51, ALogP 5.23, HBA 3, HBD 1, PSA 49.66, QED 0.42
Compound (SMILES): C/C(=N\N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LQOFLKGYBOYGQI-WDFCFSNPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 330.52, ALogP 4.26, HBA 3, HBD 2, PSA 58.61, QED 0.33
Compound (SMILES): CNCCOc1cccc(C)c1C
InChIKey: SOEQZXDZSJNKIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 179.26, ALogP 1.9, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): C[C@H](N[C@@H](CNC(=O)c1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MODSILRAHWLEIJ-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.4, ALogP -0.08, HBA 5, HBD 4, PSA 136.04, QED 0.5
Compound (SMILES): C[C@H](N[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZQAPMPGSRFFFSJ-MQGJPIDWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.55, ALogP 1.92, HBA 5, HBD 4, PSA 136.04, QED 0.38
Compound (SMILES): C[C@H](N[C@H](C(=O)O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LLFFWZDDRVOVRS-FIRPJDEBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 467.52, ALogP 1.53, HBA 5, HBD 4, PSA 136.04, QED 0.42
Compound (SMILES): COc1ccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1CN1
InChIKey: OUKGIXVCYSGPFV-FJWDNACWSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 315.5, ALogP 3.9, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): COc1ccccc1C1CCC(N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)[C@H]1CN1
InChIKey: VBMIJDAPYHXEHL-YRWKUUEZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.5, ALogP 3.01, HBA 3, HBD 3, PSA 62.4, QED 0.51
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1CN1
InChIKey: IRGXYIWQWVWOAI-UJPCIWJBSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibitory activity against Cytochrome P450 17 from human testicular microsomes
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 313.49, ALogP 4.11, HBA 2, HBD 1, PSA 39.01, QED 0.58
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4OC)CC3)CC2)c1
InChIKey: ZNFGZJGKELODLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 380.53, ALogP 4.55, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): COc1cccc(C2CCC(N3CCN(c4ccccc4)CC3)CC2)c1
InChIKey: XCLCSOAFYUDOLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 350.51, ALogP 4.54, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H]1CO1
InChIKey: QAJODHYZOJHLKS-YHVBFONYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.49, ALogP 4.33, HBA 2, HBD 1, PSA 32.76, QED 0.58
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C1=CC[C@@H]2[C@@H]1CN1
InChIKey: CAYRBKFHAOVPLM-VDUMFTQRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Tested for inhibitory activity against Cytochrome P450 17 from rat testicular microsomes
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 313.49, ALogP 3.82, HBA 2, HBD 2, PSA 42.17, QED 0.57
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1CCCc1ccccc1
InChIKey: CJLMHMFDXCFFRR-DQEYMECFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.65, ALogP 6.21, HBA 3, HBD 0, PSA 11.41, QED 0.32
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1
InChIKey: UDPONPQEXNUGCI-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 323.48, ALogP 3.9, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MENDYSYDOLPPDA-BLQCPSJBSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: The ability of the peptide to inhibit the binding of 50 pM [125I]gastrin releasing peptide to intact S-3T3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1081.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[C@@H](C)c1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AKDUACLJHDWULK-HQFKTRHESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1095.32
Compound (SMILES): C[C@H]1CN(CCCN(c2ccccc2)c2ccccc2)C[C@H](C)N1CCCc1ccccc1
InChIKey: KRUBQUVNIYCARV-SVBPBHIXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 441.66, ALogP 6.24, HBA 3, HBD 0, PSA 9.72, QED 0.37
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: MLOKWTVQPPKSAR-HOTGVXAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.47, ALogP 3.78, HBA 5, HBD 1, PSA 63.34, QED 0.55
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)N1
InChIKey: ZFYKCNUOELWCKS-GJZGRUSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 479.26, ALogP 5.39, HBA 3, HBD 1, PSA 20.2, QED 0.54
Compound (SMILES): C[C@H]1CN(CCCn2c3ccc([N+](=O)[O-])cc3c3cc([N+](=O)[O-])ccc32)C[C@H](C)N1
InChIKey: SSWKMYAPMFQZNI-GJZGRUSLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.46, ALogP 3.68, HBA 7, HBD 1, PSA 106.48, QED 0.49
Compound (SMILES): C[C@H]1CN(CCCn2c3ccccc3c3cc(N)ccc32)C[C@H](C)N1
InChIKey: DAVHXSIZTCBGJE-HOTGVXAUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity Sprague-Dawley rats using [3H]WIN-35428 ligand
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.48, ALogP 3.45, HBA 4, HBD 2, PSA 46.22, QED 0.72
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1CCCC[C@@H]1O
InChIKey: YKZVFJYBIIABAI-VZHOGKRISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.65, ALogP 4.44, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: KMLOBHZAEFITDB-MOPGFXCFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against truncated collagenase-1 (matrix metalloprotease-1).
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.58, ALogP 3.22, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5
InChIKey: FGEXYJIHXVZJMD-RCXAFONISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 449.5, ALogP -0.75, HBA 9, HBD 5, PSA 132.08, QED 0.4
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIKey: JCHYHJUTOPKYNB-PNDGYVOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of squalene synthase from human hepatoma cells (HepG2)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 549.02, ALogP 3.18, HBA 7, HBD 3, PSA 134.63, QED 0.41
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccncc3)nc21
InChIKey: OXGWVZIXYCBKBY-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.44, ALogP 4.84, HBA 5, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): COC(=O)/C=C\Nc1cc(-c2ccncc2)nc2c1c(C)c(C)n2[C@H](C)c1ccccc1
InChIKey: SEZGEXLLEMMUPM-LJQBUTKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.52, ALogP 5.42, HBA 6, HBD 1, PSA 69.04, QED 0.33
Compound (SMILES): C[C@H](c1ccccc1)n1c2c(c3c(N)nc(-c4cc[n+]([O-])cc4)nc31)CCCC2
InChIKey: QVWODUOAZDZPOB-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.47, ALogP 3.8, HBA 5, HBD 1, PSA 83.67, QED 0.43
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3cccnc3)nc21
InChIKey: DTMNXUIEZZDGTK-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.44, ALogP 4.84, HBA 5, HBD 1, PSA 69.62, QED 0.5
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(N[C@@H](C)c3ccccc3)c12
InChIKey: SBUKOIGPSJXGBL-JTHBVZDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 446.6, ALogP 7.5, HBA 4, HBD 1, PSA 42.74, QED 0.29
Compound (SMILES): C[C@H](c1ccccc1)n1c2c(c3c(N)nc(-c4cccnc4)nc31)CCCC2
InChIKey: VVJAQXFZVMHPRV-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.47, ALogP 4.56, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3cccs3)nc21
InChIKey: LWPYMLRXIXZMKH-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for its binding affinity at adenosine A1 receptor in rat brain cortical membrane preparations using [3H]CCPA as a radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 370.48, ALogP 5.5, HBA 5, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12)OC1C2CC3CC(C2)CC1C3
InChIKey: YDXTXWMZHIZIKT-YHISEGEMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 637.78, ALogP 5.13, HBA 5, HBD 3, PSA 123.84, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@H](C#N)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: SWVXKOWQFXLXPB-UNFRKHOWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 570.69, ALogP 4.47, HBA 6, HBD 3, PSA 130.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](C#N)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: SWVXKOWQFXLXPB-GCFVYEKYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 570.69, ALogP 4.47, HBA 6, HBD 3, PSA 130.56, QED 0.37
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(NC3CCCC3)c12
InChIKey: SIWILKNHDXXHHI-HXUWFJFHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor using [3H]-NECA at 30 uM
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 410.57, ALogP 6.68, HBA 4, HBD 1, PSA 42.74, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JQMXXJDAKTTXOB-ZNZIZOMTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 558.68, ALogP 3.68, HBA 4, HBD 4, PSA 126.64, QED 0.35
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: QQHOBLMASXTARM-PVHODMMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity by competitive inhibition of the radioligand [3H]pCCK-8 at Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 557.7, ALogP 4.13, HBA 4, HBD 3, PSA 114.61, QED 0.39
Compound (SMILES): N#CC(CCCN1CCC(CO)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: AOAGDADXAKNKDD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.59, ALogP 5.3, HBA 3, HBD 1, PSA 47.26, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIKey: PWSNLPWITRDQQL-FOCLMDBBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 417.51, ALogP 4.77, HBA 5, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): N#CC(CCCN1CCC(O)(c2ccc(F)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: KWLNONKLAYNCDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Inhibition of [125I]-MIP-1 alpha binding to recombinant human C-C chemokine receptor type 1 expressed in HEK293 cells
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 428.55, ALogP 5.4, HBA 3, HBD 1, PSA 47.26, QED 0.55
Compound (SMILES): CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1CCCO
InChIKey: PNXXIGIOPISMQB-ZCNNSNEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.5, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)O
InChIKey: NFWGGZOXEYJKCJ-LGNHTBRNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.69, ALogP 3.21, HBA 6, HBD 5, PSA 154.06, QED 0.25
Compound (SMILES): CCOC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](C)CC
InChIKey: IYGHIWIHYRBLGU-SMVREUAISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42893
Assay: Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 543.75, ALogP 3.69, HBA 7, HBD 4, PSA 143.06, QED 0.24
Compound (SMILES): C[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C
InChIKey: GSOKUGXLPOWMGZ-RZAIGCCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 3.75, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]3[C@H]1C5
InChIKey: DSUSABDLTYJUKQ-CDPCVGQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 463.48, ALogP -0.66, HBA 9, HBD 5, PSA 149.15, QED 0.39
Compound (SMILES): O=C(O)[C@@H]1O[C@@H](O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRSIBZDHLAJGET-INFGNQIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 501.53, ALogP -0.11, HBA 9, HBD 5, PSA 149.15, QED 0.35
Compound (SMILES): CN1[C@@H]2Cc3ccccc3[C@@H](c3ccccc32)[C@@H]1Cc1ccccc1
InChIKey: VFQGAVUIJAUGRU-SGNDLWITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity against cloned human Opioid receptor delta 1 expressed in HEK 293S cells
Measurement: IC50 = 3442 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.46, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.64