lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2cc(CNC3CCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: GGVCYYQZZRTFSO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.77, ALogP 6.53, HBA 3, HBD 1, PSA 29.85, QED 0.51
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: WXFURHRZZPXAMP-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 340.39, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CCCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
InChIKey: ADVQHWADXWMWRV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 496.53, ALogP 5.28, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(c1ccccc1)[C@H]1CCNC1
InChIKey: OOCIRVSPZDCFHT-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 358.44, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CSc1ccccc1C(=O)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: MQFMYYCALRUDSV-CQSZACIVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 304.46, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COC1(c2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: ZRXFZVFGINBCMU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.57, ALogP 4.7, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1F
InChIKey: FEAJPHDPCSLTBK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 500.5, ALogP 5.03, HBA 5, HBD 2, PSA 70.39, QED 0.33
Compound (SMILES): Cn1c(CNC2CCCC2)nnc1-c1cc(F)cc(F)c1
InChIKey: MXPMYHOEQBDZMD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 292.33, ALogP 2.79, HBA 4, HBD 1, PSA 42.74, QED 0.94
Compound (SMILES): Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(CCC(C)C)CC2
InChIKey: GGQVOQWCJWFEFU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.6, ALogP 4.07, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CC(C)=CCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: BWSUPJKAADMZNY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 407.58, ALogP 3.99, HBA 4, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(Oc3ccccc3)c12
InChIKey: YWWJREBSMRNZGO-PMERELPUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 598.68, ALogP 6.84, HBA 6, HBD 3, PSA 134.94, QED 0.16
Compound (SMILES): CNCCC(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: DASUUHWEMHDMII-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cc1nc(CN[C@H]2CC[C@@H](F)C2)c(C(C)C)n1-c1cc(F)cc(F)c1
InChIKey: WXGFDISGDAGZCW-CJNGLKHVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 351.42, ALogP 4.56, HBA 3, HBD 1, PSA 29.85, QED 0.86
Compound (SMILES): Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(CC1CCCC1)CC2
InChIKey: CLDKXNKKBNATOL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.61, ALogP 4.21, HBA 4, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): CCOCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: KNEHLMHPIRXMHL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.57, ALogP 3.06, HBA 5, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1
InChIKey: STJLGGUWJOEIHR-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O
InChIKey: TXYKBKYDFZQOCB-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.35, ALogP 1.39, HBA 5, HBD 3, PSA 76.38, QED 0.78
Compound (SMILES): c1ccc(CN(c2ccc3sccc3c2)C2CCNCC2)cc1
InChIKey: RNLDMCBNMHSZQI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.48, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): COc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1
InChIKey: NBOPVSYZBBKACL-HHHXNRCGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 501.6, ALogP 4.54, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): O=C(C(=O)N1CCc2cc(Cl)ccc21)c1c[nH]c2ccccc12
InChIKey: LPRZLQMWJZSTDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 324.77, ALogP 3.59, HBA 2, HBD 1, PSA 53.17, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
InChIKey: MJFVZGPGHHUVND-NSGJQZOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 596.73, ALogP 3.21, HBA 7, HBD 5, PSA 167.43, QED 0.13
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
InChIKey: NCZYIAFSLYVJAE-MHDHXZMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 638.77, ALogP 3.38, HBA 7, HBD 5, PSA 170.51, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: JVFSODOWYPUPIV-QHDHUYINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 6085 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1023.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: YMUGYNHZXSBYNF-LENAEUCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 615.73, ALogP 4.32, HBA 6, HBD 4, PSA 141.41, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZIMPGYQGJRODH-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against delta opioid receptor in mouse vas deferens assessed as effect on deltorphin 2-induced contraction
Measurement: Kd = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 662.79, ALogP 3.37, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): Fc1ccccc1CN(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: WOINXFXWLFAPBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): Fc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: YXBAJJFUPMTDTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): N#Cc1cc2c(N)n(-c3ccccc3)nc2nc1N
InChIKey: HEXGNVUHMXBJMK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fusion DYRK1A expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.26, ALogP 1.46, HBA 6, HBD 2, PSA 106.54, QED 0.68
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccc(O)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: AHNCPMUENNAKMN-AREMUKBSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 487.58, ALogP 4.24, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Fc1ccc2[nH]cc(CCn3ccc4ccccc43)c2c1
InChIKey: BFNVIBSDWJUQHQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.33, ALogP 4.5, HBA 1, HBD 1, PSA 20.72, QED 0.57
Compound (SMILES): Fc1ccc2c(ccn2CCc2c[nH]c3ccccc23)c1
InChIKey: WPQTXCPKAHCBMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 278.33, ALogP 4.5, HBA 1, HBD 1, PSA 20.72, QED 0.57
Compound (SMILES): FCC(CF)n1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BTXIRBDWKHJOBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 498.83, ALogP 7.69, HBA 3, HBD 1, PSA 29.85, QED 0.34
Compound (SMILES): COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1
InChIKey: ZTCQDGJUOYNCFZ-MSOLQXFVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 393.93, ALogP 4.95, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)cn2c1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GGGYGIINMHYLLS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 421.42, ALogP 6.15, HBA 3, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): Cc1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: HOPKGHJSKLOTHE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 395.38, ALogP 5.58, HBA 3, HBD 1, PSA 46.4, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1
InChIKey: UXWIDVSISZLIAE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium flux
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.48, ALogP 4.3, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): CN1CC[C@]23Cc4c(c5ccccc5n4C)C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: WDTIJGFXRJTCSB-DNQXCXABSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.49, ALogP 3.8, HBA 3, HBD 1, PSA 28.4, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]13Cc4ccc(O)cc4[C@@]1(CCN(CC1CC1)C3)C2
InChIKey: LQHRHNDCEDJKTF-KAYWLYCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 398.55, ALogP 4.58, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(Br)cc1
InChIKey: FFGXQTLGFCKYSK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 393.26, ALogP 3.46, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(I)cc1
InChIKey: VUJUEAUABOVQDK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 440.26, ALogP 3.3, HBA 5, HBD 0, PSA 61.19, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: VJZZWPVPCJZGHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.93, ALogP 2.42, HBA 6, HBD 2, PSA 104.97, QED 0.51
Compound (SMILES): CNC[C@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WSCVZUBPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CNC[C@H]1C[C@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-AEFICSSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIKey: JXIQZHRZIOGMKY-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 554.69, ALogP 4.77, HBA 6, HBD 1, PSA 91.72, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-OJXRBHSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 1357.64
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-OYXSMKKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1301.53
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCCCC2)CC1
InChIKey: RHXCIMUGRNHUOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 479.11, ALogP 4.95, HBA 5, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN2CCCCC2)cc2ccccc21
InChIKey: XOBCALYBPKWFCM-OOSCYNTBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.71, ALogP 4.96, HBA 5, HBD 1, PSA 57.58, QED 0.5
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN2CCCCC2)cc2ccccc21
InChIKey: XFAWYNQIDKEGLG-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 534.79, ALogP 6.13, HBA 5, HBD 1, PSA 57.58, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZIIXOXVBEACGII-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 344.48, ALogP 3.03, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOZVOJAVOGWBBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 516.11, ALogP 1.87, HBA 7, HBD 2, PSA 108.21, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1
InChIKey: RRAGUTZCGCIMCD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity against human histamine H3 receptor by [35S]GTPgamma binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 428.6, ALogP 3.84, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: PLHNFKKCQTYEQM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: DGCSBHYGDCRAOB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nc1
InChIKey: OVUZIHBRMGWZRW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)c2)cn1
InChIKey: KGMBHQHCFFDTJI-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c([S+]([O-])C(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: PQYTYAFYXCBETA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 625.79, ALogP 7.29, HBA 7, HBD 1, PSA 109.53, QED 0.15
Compound (SMILES): Cc1csc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)n1
InChIKey: XHIQYLMECBBILN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 599.82, ALogP 8.64, HBA 7, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): COC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIKey: JMFXYGTWEKIBLA-HYBUGGRVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 442.63, ALogP 4.18, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: FWFRUKNQXCACHO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.38, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCOCC2)cc2ccccc21
InChIKey: BLFYXJBXIJKCKD-LGKQTMLJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.73, ALogP 4.59, HBA 6, HBD 1, PSA 66.81, QED 0.44
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN(C)CCCN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: OZOUMOAFNFHRMX-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.89, ALogP 4.47, HBA 7, HBD 1, PSA 94.96, QED 0.28
Compound (SMILES): O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: PGYBXOYIJPIJIS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.46, ALogP 3.58, HBA 3, HBD 1, PSA 59.06, QED 0.71
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: NSSSSHDNQFPODZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 315.42, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(NC(=O)c2ccccc2)s1
InChIKey: PGJTVOPRVYITGY-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 317.32, ALogP 2.23, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CC(O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-ACDIJKPMSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(O)nc1
InChIKey: OUGADNFPBOBTNF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.38, ALogP 4.02, HBA 3, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1
InChIKey: AYEYSXMZCARQKR-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity at M1 receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.41, ALogP 3.54, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: IECSQLKWZBEUGA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(O)nc2)c2ccc(F)cc2)cc1
InChIKey: MZFCKIHKZFJAOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.49, ALogP 3.28, HBA 5, HBD 2, PSA 96.36, QED 0.6
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)oc2ccccc12
InChIKey: HILDNLJIJXAVHA-AWEZNQCLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells by liquid scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 294.4, ALogP 4.08, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-QHCPKHFHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): O=S(=O)(Oc1ccc2nonc2c1)c1ccc(Cl)s1
InChIKey: ANQOVTHMOIDIDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 35610 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.75, ALogP 2.71, HBA 7, HBD 0, PSA 82.29, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCOCC3)Oc3ccccc32)cc1
InChIKey: XNTUBUJJZBRYKM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.48, ALogP 4.54, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2cccs2)CC(=O)O)cc1
InChIKey: GKFMJMVUWQZZQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 58870 nM (pChEMBL 4.230000019073486)
Descriptors: MW 339.44, ALogP 2.37, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCO)cc2ccccc21
InChIKey: XGECCXLAUKRJFF-WKCHPHFGSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.57, ALogP 3.47, HBA 5, HBD 2, PSA 74.57, QED 0.64
Compound (SMILES): CCCn1c(=O)n([C@@H](c2ccccc2)[C@H](O)CNC)c2cc(F)ccc21
InChIKey: ZOPKRUALFVBFRZ-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.43, ALogP 2.52, HBA 5, HBD 2, PSA 59.19, QED 0.68
Compound (SMILES): O=C1/C(=N\O)c2c(-c3cccc(F)c3)cccc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: GCWWAAFCFSUIPT-QLYXXIJNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.39, ALogP 4.22, HBA 5, HBD 1, PSA 71.36, QED 0.51
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FSQFFCPJTDFOAN-CDHBEYIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)CC2)cc1OC
InChIKey: RFUKHJJBOLHJET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 248.28, ALogP 1.66, HBA 4, HBD 0, PSA 51.13, QED 0.82
Compound (SMILES): COc1ccc(C(Sc2nc3ccccc3s2)c2cccnc2)cc1
InChIKey: BWXCRJRBGSICNQ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of hemozoin formation after 48 hrs in chloroquine-sensitive Plasmodium falciparum NF54
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.5, ALogP 5.58, HBA 5, HBD 0, PSA 35.01, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccccc1
InChIKey: CJJAKZOAHJCDRN-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 424.5, ALogP 3.29, HBA 7, HBD 1, PSA 77.1, QED 0.51
Compound (SMILES): Nc1cccc2c(N)cccc12
InChIKey: KQSABULTKYLFEV-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 158.2, ALogP 2, HBA 2, HBD 2, PSA 52.04, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccccc2)C1c1ccc(C)cc1
InChIKey: WBZIEKDSJFZPMX-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.5, ALogP 3.59, HBA 6, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(Cl)cc2)C1c1ccc(C)cc1
InChIKey: DCOHDYKJSIUKOY-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.94, ALogP 4.24, HBA 6, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): O=C1/C(=N\O)c2ccccc2N1Cc1ccccc1F
InChIKey: SUSOJXKJEXJGPP-VKAVYKQESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 270.26, ALogP 2.55, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): C=CCN(CC(=O)N(CC(N)=O)CC(C)C)C(=O)CN(Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(Cc1ccco1)C(=O)CN(CC(C)C)C(=O)CNCc1cn(CCCCN(CC(N)=O)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCCCN)C(=O)CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)CN(CCCCN)C(=O)CNCc2ccc3c(c2)OCO3)nn1
InChIKey: QFVRXUKTYGDTKU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to histidine tagged KIX domain of CREB-binding protein by fluorescence polarization assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1961.26
Compound (SMILES): Cc1cccc(CN2C(=O)/C(=N\O)c3ccccc32)c1
InChIKey: QFFDDKAXPJGPLQ-ICFOKQHNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.3, ALogP 2.72, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): CC(Cc1ccc(O)cc1)c1ccc(O)cn1
InChIKey: BALUHDAPLHUOSN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 229.28, ALogP 2.84, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): CC(Cc1ccc(O)cn1)c1ccc(O)cc1
InChIKey: GSIJQGLPYGIKTC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 229.28, ALogP 2.84, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)C2CCOC2)cn1
InChIKey: BHISFTTUXYIFHJ-HHHQVPQRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 517.63, ALogP 2.22, HBA 6, HBD 4, PSA 120.78, QED 0.31
Compound (SMILES): O=C1/C(=N\O)c2ccc(C(F)(F)F)cc2N1Cc1cc(F)cc2c1OCOC2
InChIKey: PLUWSSWFPDEZMD-HAHDFKILSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.3, ALogP 3.44, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): CCCC(=O)C(=O)[C@@H](O)CO
InChIKey: LHCGIMVMEOPNPW-LURJTMIESA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 160.17, ALogP -0.72, HBA 4, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): COC(=O)c1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: CYSLQSOBKDJUOI-PGMHBOJBSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.34, ALogP 2.2, HBA 7, HBD 1, PSA 97.66, QED 0.49
Compound (SMILES): O=C(O)c1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: MSZXJFYAHHNIOR-HKWRFOASSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.31, ALogP 2.12, HBA 6, HBD 2, PSA 108.66, QED 0.63
Compound (SMILES): CN1CCN(S(C)(=O)=O)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: ZUEYJJHLMMKJSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 467.52, ALogP -0.02, HBA 8, HBD 2, PSA 124.84, QED 0.63
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCN(C)CC2)cc1Cl
InChIKey: YJNSRGNCDWZLPN-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.06, ALogP 4.7, HBA 7, HBD 1, PSA 76.1, QED 0.39
Compound (SMILES): C[C@H](Nc1cc(NC2CCCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: DMUURKFXZRTRBZ-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 527.94, ALogP 7.85, HBA 4, HBD 2, PSA 49.84, QED 0.29
Compound (SMILES): C[C@H](Nc1cc(NCC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: VDGFBSMXUFOVAV-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 527.94, ALogP 7.71, HBA 4, HBD 2, PSA 49.84, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C
InChIKey: LRTCMCOMQSPFJT-PUHATCMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.66, ALogP 2.89, HBA 6, HBD 3, PSA 114.12, QED 0.31
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC(Sc1nc3ccccc3[nH]1)/C2=N/N=C(N)N.Cl
InChIKey: NYOVQEWBVJPPIV-SRTPWMEPSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 426.5, ALogP 2.28, HBA 7, HBD 3, PSA 133.13, QED 0.31
Compound (SMILES): O=S1(=O)CCCCCNc2nc(cc(C(F)(F)F)n2)-c2ccc1cc2
InChIKey: MHZTYRQVELFTGE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.38, ALogP 3.53, HBA 5, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): Cc1cc(CNC(C)(C)C)ccc1[C@@H](C)Oc1cc(-c2cnc3ccccn23)sc1C(N)=O
InChIKey: JUIWNZRHTWSHBL-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 462.62, ALogP 5.5, HBA 6, HBD 2, PSA 81.65, QED 0.38
Compound (SMILES): C[C@H](Nc1cc(Nc2ccccc2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: AGTMKLSODBTDJZ-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 67.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 507.86, ALogP 7.46, HBA 4, HBD 2, PSA 49.84, QED 0.26
Compound (SMILES): CC(=O)N1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: OZQLTBGFEMVVPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.43, ALogP 1.79, HBA 5, HBD 3, PSA 115.39, QED 0.72
Compound (SMILES): COc1cc2c(c(OC)c1OC)CC(Sc1nc3cc([N+](=O)[O-])ccc3[nH]1)/C2=N/N=C(N)N.Cl
InChIKey: QQXLETLTSSDNLM-SRTPWMEPSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 471.5, ALogP 2.19, HBA 9, HBD 3, PSA 176.27, QED 0.2
Compound (SMILES): Cl.NC(N)=N/N=C1\c2ccc(Cl)cc2CC1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: JFQPDUMOKRSQIN-BUGNPGDCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 415.87, ALogP 2.82, HBA 6, HBD 3, PSA 148.58, QED 0.26
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCCN4CCOCC4)ccc3c2)CC1
InChIKey: QKQFYFCWDPDFBX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.53, ALogP 3.81, HBA 4, HBD 0, PSA 42.01, QED 0.7