lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM DAMGO as the agonist ligand for mu-receptor)
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Activation of procaspase-3-mediated human white blood cell death after 72 hrs by MTS/PMS assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EphB2 by [gamma33-P]ATP based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIKey: NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65
Measurement: IC50 = 2392.15 nM (pChEMBL 5.619999885559082)
Descriptors: MW 630.12, ALogP 2.87, HBA 9, HBD 1, PSA 125.92, QED 0.4
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM U69,593 as the agonist ligand for kappa-receptor)
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccc(O)cc3)cc12
InChIKey: UPKYTOHUEMELIK-HNNXBMFYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC by HTRF assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 3.08, HBA 6, HBD 3, PSA 89.45, QED 0.5
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC by HTRF assay
Measurement: Ki = 828.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FAS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: GZQHTWYWDSMEAW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.68, ALogP 3.8, HBA 6, HBD 1, PSA 65.12, QED 0.43
Compound (SMILES): O=C(O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIKey: ILGSIIFHQGOKKV-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 270.33, ALogP 3.12, HBA 2, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIKey: YQNRVGJCPCNMKT-LFVJCYFKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 392.5, ALogP 2.39, HBA 5, HBD 2, PSA 68.17, QED 0.41
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WIYUZYBFCWCCQJ-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in guinea pig brain membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): COc1ccccc1-n1c(-c2cc(O)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: JTWMOWRMSZZHDR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of EphB3 by [gamma33-P]ATP based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.43, ALogP 2.35, HBA 8, HBD 2, PSA 106.55, QED 0.47
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-FAIWKWDXSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of non-lysosomal glucosylceramidase in cultured melanoma cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
InChIKey: APSUXPSYBJVPPS-YAUKWVCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against kappa-opioid receptor in guinea pig ileum longitudinal muscle using ethylketazocine
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 661.8, ALogP 3.82, HBA 8, HBD 5, PSA 121.65, QED 0.29
Compound (SMILES): CCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: CIADNHRRTXHFIO-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of wild type Escherichia coli DNA gyrase subunit A2B2 using relaxed pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.4, ALogP 2.06, HBA 6, HBD 1, PSA 63.57, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1
InChIKey: GXFKPANENAOEOK-UTLPMFLDSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of recombinant AMPK A1/B1/G1 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.33, ALogP 2.12, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC.Cl
InChIKey: NGGKZBGEFCMDQX-RAOUYDSVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.49, ALogP 1.04, HBA 8, HBD 4, PSA 165.19, QED 0.17
Compound (SMILES): CCCCN1CCC2c3ccccc3CC2C1.Cl
InChIKey: SONFHFIEPBGNGA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 229.37, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCN1CCC2=C(Cc3ccccc32)C1.Cl
InChIKey: QTUNBENOPMXKBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 227.35, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Cl.c1coc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)c1
InChIKey: DCXNJATVFDWNKX-QVNYQEOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 267.37, ALogP 3.83, HBA 2, HBD 0, PSA 16.38, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1A receptor in human cloned receptors in HEK 293 cells using [3H]8-OH-DPAT
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12.Cl
InChIKey: NPRZPNDMXADLJH-MRXWIBGFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 553.66, ALogP 2.72, HBA 6, HBD 3, PSA 120.9, QED 0.29
Compound (SMILES): Cl.c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)nc1
InChIKey: GHQMFVMTBCMJSN-ZKKBRJJYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 278.4, ALogP 3.63, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(Cc3ccc4ccccc4c3)CC[C@@H]21
InChIKey: OGNUNDLEPAVSOJ-ROOQTRKKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 327.47, ALogP 5.39, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(C3CCCCC3)CC[C@@H]21
InChIKey: OMKVIYQEERUQMP-ZKKBRJJYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 269.43, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN1CCC2=C(CCc3ccccc32)C1.Cl
InChIKey: RSCLOMPYDILOJY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 227.35, ALogP 3.5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cl.N=C(Nc1ccc(CN)cc1)c1cccs1
InChIKey: DSWSDMUFGVGCKJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): C=CCN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: BQERXRJRSGFJOV-KUARMEPBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 227.35, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)c1c[nH]c2ccccc12.Cl
InChIKey: CCGKPZCLJBGZEN-CUZOEGLCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.68, ALogP 3.78, HBA 4, HBD 4, PSA 120.32, QED 0.19
Compound (SMILES): CC(C)c1ccc2c(c1)CCC1[C@](C)(CNCc3ccccc3C(=O)O)CCC[C@]21C.Cl
InChIKey: UGVWMAKUVVTWKY-XGUQNKHNSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Tested for its inhibitory activity against Phospholipase A2 (PLA2)
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 419.61, ALogP 6.31, HBA 2, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): Cl.Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1C(=N)N
InChIKey: GWLPNUXEEGOECJ-URBRKQAFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.56, ALogP 0.71, HBA 6, HBD 5, PSA 153.54, QED 0.2
Compound (SMILES): Cl.c1ccc2c(c1)CC[C@H]1CN(C34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)CC[C@@H]21
InChIKey: WDHCWUQACFJIRF-VGTHJSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 321.51, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cl.Cl.O=C(O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIKey: CATSVVUVMNIOGR-GJRACONZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 367.43, ALogP 2.71, HBA 6, HBD 2, PSA 84.22, QED 0.67
Compound (SMILES): CC(C)=CCN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: ZUTDHRMTWTVESH-KUGOCAJQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 255.41, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCCN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: NGXFFHFTHJBDES-KPVRICSOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 243.39, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.NC(=O)CC[C@H](N)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GXYCPHDYYQUVTH-XYULRZICSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 597.67, ALogP 1.77, HBA 8, HBD 4, PSA 175.61, QED 0.12
Compound (SMILES): Cl.Cl.O=C(C1CSC(c2cccnc2)N1)n1ccc2cc(OCc3ccccc3)ccc21
InChIKey: DKMCIZYJLNMHGA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 415.52, ALogP 4.66, HBA 6, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): CCCCN1CCC2c3ccccc3CCCC2C1.Cl
InChIKey: HOWXASOIVORILS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 257.42, ALogP 4.23, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2[C@@H]1C.Cl
InChIKey: VEIZGNXHIQVBNX-SWYZXDRTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Cl.Cl.Nc1cc(CC(=O)[C@@H](N)Cc2c[nH]cn2)ccc1Br
InChIKey: OIQNXXCNBWFEDU-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.19, ALogP 1.44, HBA 4, HBD 3, PSA 97.79, QED 0.73
Compound (SMILES): CC(N)CCCNC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CCC12.Cl.Cl
InChIKey: WSOZTRWCGJDHBW-IGYMXVFWSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Tested for its inhibitory activity against Phospholipase A2 (PLA2)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 370.63, ALogP 5.54, HBA 2, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): CCCCOC(=O)N[C@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.Cl
InChIKey: CPXDFDSKDDIADQ-VNYZMKMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): CCCN1CC[C@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: ZMYWQXUOKNTHRH-KUARMEPBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 229.37, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCOC(=O)N[C@H](CNC(=O)C[C@@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.Cl
InChIKey: CPXDFDSKDDIADQ-KUARMEPBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): CC1CCN(C[C@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: JXQKQWKGLZXFQL-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1CCN([C@H](C)CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: YUEIKILWTJEYSX-PFEQFJNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)c1ccc2c(c1)CCC1[C@](C)(CNCC3CCCN3)CCC[C@]21C.Cl.Cl
InChIKey: QEGPAMUKQJLDMQ-DKNFIIPZSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Tested for its inhibitory activity against Phospholipase A2 (PLA2)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.61, ALogP 5.16, HBA 2, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): CC(=O)C(N)Cc1c[nH]cn1.Cl.Cl
InChIKey: KEPBVLGVWNFSJG-UHFFFAOYSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 153.18, ALogP -0.13, HBA 3, HBD 2, PSA 71.77, QED 0.63
Compound (SMILES): CC1CCN(C[C@@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: JXQKQWKGLZXFQL-BTQNPOSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccccc1C.Cl
InChIKey: KODGQOBESIGPAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was evaluated for binding affinity against sigma opioid receptor using [3H]DTG radioligand in guinea pig membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 282.43, ALogP 4.79, HBA 1, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): Cl.Cl.Nc1cccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)c1
InChIKey: XUXHVVRHINMQBX-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 244.3, ALogP 0.67, HBA 4, HBD 3, PSA 97.79, QED 0.67
Compound (SMILES): Cl.N=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: ADQPXRMTYWTANH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 302.37, ALogP 1.91, HBA 4, HBD 2, PSA 73.62, QED 0.49
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)C(F)(F)C(F)(F)F
InChIKey: ZPGFOFARUJPIDM-XRIGFGBMSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.16, ALogP 1.05, HBA 3, HBD 2, PSA 71.77, QED 0.79
Compound (SMILES): CC1CCN([C@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-BTQNPOSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NCNC(CO)(CO)CO)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O.Cl
InChIKey: RMBXPDBRHGKDGQ-IQTYAKOPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 559.62, ALogP -0.99, HBA 11, HBD 8, PSA 199.89, QED 0.14
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)c1ccccc1
InChIKey: OGUMZKABRZGZSV-IDMXKUIJSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.26, ALogP 1.16, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): CC1CCN(C[C@@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: AAVHACDKTJXPCF-PFEQFJNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 281.83, ALogP 4.09, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCC(=O)C(N)Cc1c[nH]cn1.Cl.Cl
InChIKey: BJFUUUMFGINSPV-UHFFFAOYSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 167.21, ALogP 0.26, HBA 3, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCOCCN(c2ccccc2)c2ccccc2)C1
InChIKey: MNKRGYFCMPLOFD-FSRHSHDFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.48, ALogP 3.64, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): CC1CCN(CC[C@@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: WIFKTSLTPHUUQE-PFEQFJNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cl.N=C(Nc1cccc(CN)c1)c1cccs1
InChIKey: KTSFIQLTEMMLGQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 231.32, ALogP 2.64, HBA 3, HBD 3, PSA 61.9, QED 0.56
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)Cc1ccccc1Br
InChIKey: WAOKHRBABZOMLM-LTCKWSDVSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.18, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): CC1CCN(CC[C@H](C)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: WIFKTSLTPHUUQE-UQKRIMTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(CCCNCc2cccc(NC(=N)c3cccs3)c2)cc(C(C)(C)C)c1O.Cl
InChIKey: XUZYZOSCUWIAAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory concentration tested against neuronal nitric oxide synthase (nNOS ) from rat cerebellum
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 477.72, ALogP 7.21, HBA 4, HBD 4, PSA 68.14, QED 0.16
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: YXTPROBOJLGFEB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.51, ALogP 4.06, HBA 9, HBD 1, PSA 111.24, QED 0.31
Compound (SMILES): CC1CCN(CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: QYSHEPYQEOVTPR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 253.77, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cl.N=C(N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: ZVEMCLVJBZMUQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 331.37, ALogP 0.18, HBA 5, HBD 3, PSA 112.17, QED 0.31
Compound (SMILES): CC(=N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.Cl
InChIKey: TYQNHSHAEJJVPU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 316.4, ALogP 2.3, HBA 4, HBD 2, PSA 73.62, QED 0.51
Compound (SMILES): C/C(=N\C1CCCCC1)Nc1ccccc1C.Cl
InChIKey: IVYSGJGDWHBMSH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was evaluated for binding affinity against sigma opioid receptor using [3H]DTG radioligand in guinea pig membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 230.35, ALogP 4.16, HBA 1, HBD 1, PSA 24.39, QED 0.6
Compound (SMILES): Cl.Cl.Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: IHRQBDOQMMRSAP-YSVIXOAZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 536.68, ALogP 4.23, HBA 5, HBD 4, PSA 116.05, QED 0.25
Compound (SMILES): CC1CCN([C@@H](C)CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: YUEIKILWTJEYSX-UQKRIMTDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 281.83, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CC1CCN([C@@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC(=N)N1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cl
InChIKey: NEMLQKABXDFLMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 330.38, ALogP 1.29, HBA 5, HBD 2, PSA 86.15, QED 0.38
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@H]2CCC[C@H]3CC[C@@H](C(=O)N[C@H]4CCCN(C(=N)N)C4O)N3C2=O)C1.Cl
InChIKey: RITRGMCNUPSEBT-DCZAXYNPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro ability to inhibit the activity of human alpha Thrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 561.71, ALogP 0.27, HBA 7, HBD 6, PSA 180.95, QED 0.22
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: GSSZMDIXZDSZIF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig brain membrane without cerebellum
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cl.N=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
InChIKey: HNGJSFKUFXCMRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 316.36, ALogP 0.9, HBA 5, HBD 2, PSA 86.15, QED 0.36
Compound (SMILES): CCOc1cc2c(-c3cc(OC)c(OC)c(OC)c3)c(C(=O)OC)n(-c3ccc(N)cc3)c(=O)c2cc1OCC.Cl
InChIKey: VUDGSZULTDURLV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 548.59, ALogP 4.85, HBA 10, HBD 1, PSA 120.47, QED 0.22
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCN(CCc1ccccc1)CC2
InChIKey: ZAHJINUKLBKNCC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 333.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): C=CCN1CCC2(CC1)OC=C(c1ccccc1)C2=O.Cl
InChIKey: LVJZZOZFAFOKHS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 269.34, ALogP 2.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CN(C)CCC1(c2ccccc2)OC=C(c2ccccc2)C1=O.Cl
InChIKey: QIYQATVRQUSBDA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.39, ALogP 3.47, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)C2=O)cc1.Cl
InChIKey: WEBZHFPGVMNLBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.46, ALogP 3.71, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(CCc1ccccc1)CC2
InChIKey: VZASWTABWAXFHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.42, ALogP 3.84, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIKey: WECHAQNOEMWWGY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 355.38, ALogP 3.94, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(Cc1ccccc1)CC2
InChIKey: JKPPJLZZKOQGOP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 337.39, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CN(C)CC1(C)OC=C(c2ccccc2)C1=O.Cl
InChIKey: WVGOBUHONVPXKW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 231.29, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccc(F)cc1)CC2
InChIKey: ALGILKHWAVGXPL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.39, ALogP 3.8, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: AZTAFRKJCAWYHO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 581.63, ALogP 5.42, HBA 10, HBD 1, PSA 124.13, QED 0.17
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCN(Cc1ccccc1)CC2
InChIKey: HPNJRVPMZMDDMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 319.4, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): Cl.O=C1C(c2ccc(F)cc2)=COC12CCN(CC1CCCCC1)CC2
InChIKey: OMEMQKHDHUJBTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 343.44, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: RPWCLFUNNRFLDQ-FSRHSHDFSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 352.43, ALogP 3.25, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCN(Cc1ccccc1)C2
InChIKey: QCPBKROQAZSBFO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.38, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.87
Compound (SMILES): COC(=O)c1c(-c2cc(O)c(OC)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: AMRHDINREYUKAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 553.57, ALogP 4.72, HBA 10, HBD 2, PSA 135.13, QED 0.21
Compound (SMILES): Cl.O=C1C(c2ccccc2)=COC12CCCNC2
InChIKey: ZSTPEHDZVNEXKR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]cn1)C(=O)CCCc1ccccc1
InChIKey: MVSZKNBVSXBOIP-UTLKBRERSA-N
Target: Histidinol dehydrogenase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P06988
Assay: Inhibition of Escherichia coli histidinol dehydrogenase preincubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 257.34, ALogP 1.87, HBA 3, HBD 2, PSA 71.77, QED 0.8
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CN1CCC2CC1
InChIKey: WCTWJFKPDGBLPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 255.32, ALogP 2.09, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cl.O=C1C=C(c2ccccc2)OC12CCNCC2
InChIKey: GOZOXATYUNCLQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 229.28, ALogP 1.75, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cl.O=C1C(c2ccc3ccccc3c2)=COC12CCN(CCc1ccccc1)CC2
InChIKey: SQLFLWKVIMIBPH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 383.49, ALogP 4.86, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1cc(CN2CCC3(CC2)OC=C(c2ccccc2)C3=O)on1.Cl
InChIKey: KPDDUBUXGKEKOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor in guinea pig brain membrane using radiolabeled ligand [3H]-(+)-SKF- 10,047 was determined
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 324.38, ALogP 2.96, HBA 5, HBD 0, PSA 55.57, QED 0.87