lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: HXVZGASCDAGAPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 2.03, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YRNMDWOVAZLMDY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 234.21, ALogP 1.21, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): O=C(O)Cc1cc(=O)oc2ccc3ccccc3c12
InChIKey: IAOKPZIEZYJMKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.24, ALogP 2.57, HBA 3, HBD 1, PSA 67.51, QED 0.56
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: WVYIHVIEQRZMLS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (noncompetitive inhibition type)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 236.18, ALogP 0.83, HBA 5, HBD 3, PSA 107.97, QED 0.67
Compound (SMILES): COc1ccc2c(C)cc(=O)oc2c1
InChIKey: UDFPKNSWSYBIHO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CC(Cc1ccccc1)NC(C)c1ccccc1
InChIKey: DVWYTXULDUSWQH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 239.36, ALogP 3.97, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIKey: NJTQENWDJVHUOX-GXDHUFHOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.46, ALogP 4.16, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
InChIKey: MURRAGMMNAYLNA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.27
Compound (SMILES): Cc1nc[nH]c1CSCCN/C(N)=N/[C@@H](C)Cc1c[nH]cn1
InChIKey: JXJRIXGXPTZOCF-JTQLQIEISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonistic activity at histamine H3 receptor in rat cerebral cortex and is represented as Ki
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.45, ALogP 1.21, HBA 4, HBD 4, PSA 107.77, QED 0.33
Compound (SMILES): C/N=C(/NC#N)NCCSCc1csc(NC(=N)N)n1
InChIKey: YDDXVAXDYKBWDX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to H2 receptors in guinea pig cerebral membranes.
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 312.43, ALogP 0.33, HBA 6, HBD 5, PSA 135, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1O
InChIKey: NWUOPGPOXIAEFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 288.39, ALogP 3.35, HBA 4, HBD 3, PSA 87.82, QED 0.75
Compound (SMILES): CN1CCN(C(CN2CCN(CC3CCc4ccccc4C3=O)CC2)c2ccc(Cl)cc2)CC1
InChIKey: RKRDSFKNCKUCBZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.08, ALogP 3.69, HBA 5, HBD 0, PSA 30.03, QED 0.63
Compound (SMILES): Cn1c(S)nnc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: PCNMGSSTIKGYBC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 319.47, ALogP 4.07, HBA 5, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 220.18, ALogP 1.13, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: GSGJLFJLSJOIGJ-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.47, ALogP 4.83, HBA 5, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): CCc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIKey: BHRGETCBPRPZSZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 232.24, ALogP 1.98, HBA 3, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): CC(Cc1ccccc1)NCCCCc1ccccc1
InChIKey: LFAVXHNZCYGUPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 267.42, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: NLPUTBDZNNXHCO-CGHBYZBKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1 receptor
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1032.17
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PGKSTNVRTSJCJO-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 497.62, ALogP 3.16, HBA 7, HBD 0, PSA 73.17, QED 0.3
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: IUKVLQBINGIVDU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.62, ALogP 4.27, HBA 5, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: SWJJKZOKTSTVTB-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.4, ALogP 4.25, HBA 5, HBD 2, PSA 79.38, QED 0.87
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2nnc(N)o2)cc(C(C)(C)C)c1O
InChIKey: BPXPRVIQBGQICB-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.42, ALogP 4.12, HBA 5, HBD 2, PSA 85.17, QED 0.87
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonism against H1 histamine receptor of guinea pig ileum
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(O)C(CO)O1
InChIKey: OLXZPDWKRNYJJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ncc5ccccc5c4=O)c3)c2cc1OC
InChIKey: XYZVJIGJAYGNHT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 3.6, HBA 8, HBD 2, PSA 106.7, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2n[nH]c(S)n2)cc(C(C)(C)C)c1O
InChIKey: FXCBACOCGUARRM-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.49, ALogP 4.56, HBA 4, HBD 3, PSA 61.8, QED 0.71
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccccc4=O)c3)c2cc1OC
InChIKey: SJQXOZSDYOZKJF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.45, ALogP 3.05, HBA 7, HBD 2, PSA 93.81, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(-c2n[nH]c(S)n2)cc(C(C)(C)C)c1O
InChIKey: YSLYPPCFHJDTPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 305.45, ALogP 4.06, HBA 4, HBD 3, PSA 61.8, QED 0.7
Compound (SMILES): C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
InChIKey: LGQCVMYAEFTEFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity measured on Sigma receptor type 1 from guinea pig brain membranes using [3H]pentazocine as radioligand.
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=C(CCCC1CCCCC1)NCCc1c[nH]cn1
InChIKey: DFRDUQVWPTVRRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against histamine H3 receptor and is represented as -log Ki.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 263.38, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): c1ccc(CCCCNCCc2c[nH]cn2)cc1
InChIKey: IENIYZRAOVYTDS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against histamine H3 receptor and is represented as -log Ki.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 243.35, ALogP 2.56, HBA 2, HBD 2, PSA 40.71, QED 0.7
Compound (SMILES): O=C1NCCN1CCCCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: AFKBRSCMNVQDCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 483.03, ALogP 5.8, HBA 3, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3c(Cl)cc(Cl)c3-c3nn[nH]n3)cc2)n1
InChIKey: KFQVCVVDOXBMIY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.41, ALogP 5.29, HBA 7, HBD 1, PSA 90.1, QED 0.34
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: OWYMRAJKPMBNEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.52, ALogP 5.38, HBA 4, HBD 1, PSA 68.01, QED 0.5
Compound (SMILES): O=C1NCCN1CCCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: LILXYDLYNDJABW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469, ALogP 5.41, HBA 3, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): N#Cc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: RHASQCTWMNDBBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 431.52, ALogP 3.85, HBA 4, HBD 1, PSA 64.3, QED 0.67
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NN(c2c(Cl)cccc2Cl)C(=O)C1
InChIKey: AZZGCYDHUNRJRA-KTKRTIGZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 465.51, ALogP 9.12, HBA 2, HBD 0, PSA 32.67, QED 0.18
Compound (SMILES): Cc1cccc(C)c1N1N=C(CC(c2ccccc2)c2ccccc2)CC1=O
InChIKey: QZTNQHCGTUUGHN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 368.48, ALogP 5.62, HBA 2, HBD 0, PSA 32.67, QED 0.58
Compound (SMILES): CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: VMZWFUNEODYUEN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 by displacement of [3H]-SCH- radioligand in rat striatal membranes
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 340.83, ALogP 5.14, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIKey: WYZQZAVJYFIRQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 474.5, ALogP 4.99, HBA 3, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3c(F)ccc3-c3nn[nH]n3)cc2)n1
InChIKey: VDZZNCDKBGJLLO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 422.51, ALogP 4.12, HBA 7, HBD 1, PSA 90.1, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1CN(C(c2ccccc2)c2ccccc2)CC1=O
InChIKey: XWULTUKWDMRREL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.58, ALogP 6.33, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C1Nc2cccc3c2C1(CCN1CCN(c2ccccc2)CC1)CCC3
InChIKey: VJFKVFYLGTWIJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 361.49, ALogP 3.43, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: KTOKSMAKXHBMJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.53, ALogP 3.98, HBA 4, HBD 1, PSA 49.74, QED 0.64
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3-c3nn[nH]n3)cc2)n1
InChIKey: CJPSMBLYVBCGDL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 404.52, ALogP 3.98, HBA 7, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc(F)cc2F)C(=O)C1
InChIKey: LCSFWRAWJBKDMQ-KTKRTIGZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.6, ALogP 8.1, HBA 2, HBD 0, PSA 32.67, QED 0.19
Compound (SMILES): COc1ccc2c(/C=C/C(=O)O)cc(=O)oc2c1
InChIKey: NPBAMEUQYPCRJC-GORDUTHDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 246.22, ALogP 1.9, HBA 4, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): COc1ccc2c(C(=O)O)cc(=O)oc2c1
InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): COc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIKey: ZEKAXIFHLIITGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.21, ALogP 1.43, HBA 4, HBD 1, PSA 76.74, QED 0.81
Compound (SMILES): CCOC(=O)/C=C/c1ccc2c(c1)Nc1ccccc1O2
InChIKey: PRAVMZNIUPQLGB-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 281.31, ALogP 4.11, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CN(O)C(=O)/C=C/c1ccc2c(c1)Nc1ccccc1O2
InChIKey: TZFULZHQWFXYCG-VQHVLOKHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 282.3, ALogP 3.4, HBA 4, HBD 2, PSA 61.8, QED 0.43
Compound (SMILES): CN(O)C(=O)c1ccc2c(c1)Nc1ccccc1O2
InChIKey: XSKRFNYSQIARTC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 256.26, ALogP 3, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccn2)CC1)CCC3
InChIKey: FVUIPWOKUJXHAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 390.53, ALogP 3.6, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: NSFJLLMUNOWCNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 414.55, ALogP 4.08, HBA 4, HBD 1, PSA 59.37, QED 0.72
Compound (SMILES): CCCCCCCCCCC1=NN(c2c(C)cccc2C)C(=O)C1
InChIKey: PKMXQXGMABURMJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.5, ALogP 5.93, HBA 2, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1
InChIKey: FNKQYOWWLDKXGX-KTKRTIGZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 9.12, HBA 2, HBD 0, PSA 32.67, QED 0.18
Compound (SMILES): c1ccc2c(c1)Nc1ccccc1O2
InChIKey: TZMSYXZUNZXBOL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 183.21, ALogP 3.54, HBA 2, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): O=C(O)c1cccc2c1Nc1ccccc1O2
InChIKey: OPXLFVRTNVYKMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 227.22, ALogP 3.23, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COc1ccc2c(c1C(=O)O)Nc1ccccc1O2
InChIKey: KBVQWLASXZRWNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.25, ALogP 3.24, HBA 4, HBD 2, PSA 67.79, QED 0.74
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): COC(=O)c1ccc2c(c1)Nc1ccccc1O2
InChIKey: SBUBGCBNETYVPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 241.25, ALogP 3.32, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ZVZBMRUPOUQIJT-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 393.38, ALogP 4.12, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)Nc1ccccc1O2
InChIKey: WGPONINAPGQVDM-SOFGYWHQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 253.26, ALogP 3.63, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1CNC(Cc2ccccc2)C1=O
InChIKey: LHTPEMLCJRSRNU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.48, ALogP 4.44, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: KLVSLQANLOACCJ-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=C(NO)c1ccc2c(c1)Nc1ccccc1O2
InChIKey: QGJCQXBZXWKIRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.23, ALogP 2.65, HBA 4, HBD 3, PSA 70.59, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1CN(CC(c2ccccc2)c2ccccc2)CC1=O
InChIKey: XXRAOJRXUGAIHI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.6, ALogP 6.37, HBA 2, HBD 0, PSA 23.55, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCC23CCCc4cccc(c42)NC3=O)CC1
InChIKey: MUBNQYJQCBLICS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.57, ALogP 4.21, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: UZPSLFYNTAUAHT-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 521.51, ALogP 4.56, HBA 5, HBD 0, PSA 30.03, QED 0.48
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1
InChIKey: ZRDZWAODNISQMA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.06, ALogP 3.9, HBA 5, HBD 0, PSA 30.03, QED 0.53
Compound (SMILES): COc1ccc2c(c1C(=O)NO)Nc1ccccc1O2
InChIKey: PEFCDANBEACPSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 272.26, ALogP 2.66, HBA 5, HBD 3, PSA 79.82, QED 0.49
Compound (SMILES): O=C1N(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)CCN1c1ccccc1
InChIKey: ZKSRUFVYVYEELI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.05, ALogP 6.54, HBA 3, HBD 0, PSA 31.72, QED 0.29
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCN(c2ccccc2)CC1)CCC3
InChIKey: OSNLZQMWBCDMGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.54, ALogP 4.21, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C(O)c1ccc2c(c1)Nc1ccccc1O2
InChIKey: GPDPNAWCXCYAPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 227.22, ALogP 3.23, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COC(=O)c1cccc2c1Nc1ccccc1O2
InChIKey: DPNDVPDLIPHHBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of [14C]arachidonic acid conversion to 5-HETE by broken cell 5-lipoxygenase in vitro (guinea pig PMN)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 241.25, ALogP 3.32, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3cccc3C(=O)O)cc2)n1
InChIKey: SBXXAKWKEXKGDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 380.49, ALogP 4.5, HBA 5, HBD 1, PSA 72.94, QED 0.56
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CCC(c2ccccc2)CC1)CCC3
InChIKey: JDEHFOZPDOJQHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor using [3H]5-CT as radioligand
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.56, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1CNC(C(c2ccccc2)c2ccccc2)C1=O
InChIKey: VLOWCQLKTAXPKF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 412.58, ALogP 6.03, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3c(-c4nn[nH]n4)ccc3C(F)(F)F)cc2)n1
InChIKey: ZNQWCUATEOYCEQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.52, ALogP 5, HBA 7, HBD 1, PSA 90.1, QED 0.35
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Effect on synaptosomal uptake inhibition of Dopamine transporter
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1
InChIKey: RZNUCHDVWZRVTL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 449.52, ALogP 3.89, HBA 9, HBD 1, PSA 133.24, QED 0.27
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)C1
InChIKey: MHFJUFIUSZWBKP-KTKRTIGZSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.61, ALogP 7.63, HBA 6, HBD 0, PSA 118.95, QED 0.09
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC1=NN(c2ccc(C)cc2C)C(=O)C1
InChIKey: KUZUOWYBBGAXHW-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition by incubation with [14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.67, ALogP 8.43, HBA 2, HBD 0, PSA 32.67, QED 0.19
Compound (SMILES): CCCCc1nc(CCCC)n(Cc2ccc(-n3ccc(-c4nn[nH]n4)c3)cc2)n1
InChIKey: VWUKLMGXDYHBSN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.52, ALogP 3.98, HBA 7, HBD 1, PSA 90.1, QED 0.43
Compound (SMILES): O=C1NCCN1CCCCCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: ARCMZUUOXKBRHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.06, ALogP 6.19, HBA 3, HBD 1, PSA 40.51, QED 0.36
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCN1CCN(c2ccccc2)CC1)CCC3
InChIKey: ZKCBADGEPVBDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Compound was evaluated for its ability to displace [3H]5-CT binding from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells.
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 375.52, ALogP 3.82, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UUPNFNCKGJOLQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity against angiotensin II receptor type 1 (AT1) from rat liver.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.89, ALogP 4.78, HBA 4, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): OCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(C(F)(F)F)cc23)CC1
InChIKey: NCZRXRGIUPSHIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 407.41, ALogP 3.9, HBA 4, HBD 1, PSA 31.64, QED 0.67
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O
InChIKey: ZGDSCXWBGXHUHE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.03, ALogP 5.75, HBA 3, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: WWUPTACXJJHODT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 484.6, ALogP 3.38, HBA 5, HBD 1, PSA 74.65, QED 0.58
Compound (SMILES): CCCCc1nc(CO)c(Cl)n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: DIJMQJXPQOJOMH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.87, ALogP 3.91, HBA 5, HBD 2, PSA 80.28, QED 0.61
Compound (SMILES): CCCCc1nc(C(N)=O)c(C(N)=O)n1Cc1ccc(-n2cccc2-c2nn[nH]n2)cc1
InChIKey: JNTFMOXDOZPNHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 433.48, ALogP 1.44, HBA 8, HBD 3, PSA 163.39, QED 0.36
Compound (SMILES): CN1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O
InChIKey: NPXVUDZHAJFOPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 454.98, ALogP 4.97, HBA 3, HBD 0, PSA 31.72, QED 0.54
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-n2cccc2C(=O)O)cc1
InChIKey: GYAXXOQEGOXKRI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Activity against low affinity Angiotensin II receptor, type 2 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 387.87, ALogP 3.91, HBA 5, HBD 2, PSA 80.28, QED 0.61
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2occc2C(=O)O)cc1
InChIKey: NQOOFKORTOTUKO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Activity against high affinity Angiotensin II receptor, type 1 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.85, ALogP 4.38, HBA 5, HBD 2, PSA 88.49, QED 0.6
Compound (SMILES): CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: XMEYKENMGPBBQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 351.38, ALogP 4.4, HBA 4, HBD 0, PSA 51.31, QED 0.52
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: QPOLRENOYJQNEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.51, ALogP 3.97, HBA 3, HBD 1, PSA 40.51, QED 0.7
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc([N+](=O)[O-])cc2)oc1=O
InChIKey: ZBESENVODTUUFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.43, ALogP 5.2, HBA 6, HBD 1, PSA 93.58, QED 0.48
Compound (SMILES): CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: QVTIYLFSBMCCJG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.38, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)cc1
InChIKey: ZCAYXHUYLXZVMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 352.46, ALogP 5.6, HBA 4, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): CC(C)c1ccccc1Sc1c(O)cc(-c2ccc(F)cc2)oc1=O
InChIKey: VNDSVKBFEPFTJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against purified HIV-1 protease (BH10) at a pH of 4.7 and a final enzyme concentration of 0.45-1.1 nM
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 356.42, ALogP 5.43, HBA 4, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): Fc1ccc(C(CCCN2CCc3c([nH]c4ccccc34)C2)c2ccc(F)cc2)cc1
InChIKey: LCERGTRVKSJRQA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 of rat nucleus accumbens labeled with [3H]spiperone
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 416.52, ALogP 6.42, HBA 1, HBD 1, PSA 19.03, QED 0.38
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: DHBZKQDTEBHPAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for the inhibition of [3H]spiperone binding to dopamine receptor D2
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 684.62, ALogP 8.57, HBA 4, HBD 1, PSA 45.44, QED 0.18
Compound (SMILES): OCCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: ANOQQUDEPUAIRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 372.87, ALogP 4.59, HBA 3, HBD 1, PSA 28.4, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)c(C1=CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: XIIDUDUKMUCPBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for the inhibition of [3H]spiperone binding to dopamine D2 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.5, ALogP 3.76, HBA 4, HBD 1, PSA 64.3, QED 0.67
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1
InChIKey: AGVNHDNTFYHZNL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 338.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2cc(Br)c(Br)s2)CC1
InChIKey: ILUYQSJQCQHIFC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor expressed in HEK 293 cells using [3H]5-CT
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.31, ALogP 4.4, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CCCCc1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1
InChIKey: XLXMXFXXYBNHJV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.55, ALogP 4.86, HBA 6, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): CC1CCCN(CCC(C)N(C)S(=O)(=O)c2cccc3ccccc23)C1
InChIKey: XZYWRBPKJXHPIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.55, ALogP 3.97, HBA 3, HBD 0, PSA 40.62, QED 0.77