lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CC(=O)OC(C)(C)C)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: ODGKOKWUUQQWAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 532.6, ALogP 4.09, HBA 10, HBD 3, PSA 142.1, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: TXLGPGWHIIHRHH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.59, ALogP 5.79, HBA 6, HBD 2, PSA 70.75, QED 0.36
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)C(=O)C2
InChIKey: GZUVABZPFJHSKM-BFUOFWGJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 479.95, ALogP 3.6, HBA 5, HBD 0, PSA 70.58, QED 0.66
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)c(Cl)n3)CC1)C(=O)C2
InChIKey: ICBAMKCPGPNFIJ-BFUOFWGJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.95, ALogP 3.6, HBA 5, HBD 0, PSA 70.58, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3nc(Cl)c(C(F)(F)F)cc3Cl)CC1)C(=O)C2
InChIKey: OFJZXWRIIVGABW-CWTRNNRKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 514.4, ALogP 4.25, HBA 5, HBD 0, PSA 70.58, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)C(=O)C2
InChIKey: ZKZGRVUEJPTXSQ-OXQOHEQNSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 444.52, ALogP 3.55, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4[nH]nc(N)c4c3)cc2)CC1
InChIKey: KRHPSHLHIMPROB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 307.4, ALogP 2.56, HBA 4, HBD 2, PSA 61.18, QED 0.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3[nH]nc(N)c3c2)c1
InChIKey: VPKLJPDVIXYRRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.44, ALogP 2.89, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: KFJCXIOVAGJCKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.44, ALogP 2.89, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: CIKBLPHOAAJDCO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 308.39, ALogP 3.34, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: DZMQEARCRJKNAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.4, ALogP 3.73, HBA 3, HBD 4, PSA 95.83, QED 0.58
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc12
InChIKey: ZMCVNXJGEFPGSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.37, ALogP 2.28, HBA 4, HBD 2, PSA 84.24, QED 0.76
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: QCQMYCRSKPXKCZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.3, ALogP 7.73, HBA 5, HBD 0, PSA 43.6, QED 0.28
Compound (SMILES): CCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: IKCRNKVIIZFXLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 536.33, ALogP 7.99, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CCCc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: MWRKFVNUDDLMQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 550.35, ALogP 8.38, HBA 5, HBD 0, PSA 43.6, QED 0.25
Compound (SMILES): CC(C)c1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: ZSWPSRDDKQHVGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 550.35, ALogP 8.55, HBA 5, HBD 0, PSA 43.6, QED 0.26
Compound (SMILES): Cn1nnnc1Sc1c[nH]c2cccc(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)c12
InChIKey: BUSNTZZXCDQEGI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 519.42, ALogP 3.09, HBA 10, HBD 2, PSA 131.86, QED 0.38
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ccccc3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: AGISCJRTWDREIL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 513.45, ALogP 5.57, HBA 6, HBD 2, PSA 88.26, QED 0.34
Compound (SMILES): Cn1c(Sc2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)nc2ccccc21
InChIKey: YJHQZSSSVNHKBJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 567.5, ALogP 5.46, HBA 8, HBD 2, PSA 106.08, QED 0.27
Compound (SMILES): O=C(COc1cccc2[nH]cc(Sc3ncc[nH]3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: OKHHKWUSHPIDPH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.41, ALogP 4.29, HBA 7, HBD 3, PSA 116.94, QED 0.35
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1O
InChIKey: HUHQPZXYXMNRGW-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 288.26, ALogP 2.56, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): Cc1cccc([N+](=O)[O-])c1NC(=O)c1ccccc1O
InChIKey: WQEXBONIKBBYEM-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(Cl)cc2[N+](=O)[O-])c1-c1ccc([N+](=O)[O-])cc1
InChIKey: LMSBWUMVFGCJNV-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.77, ALogP 3.58, HBA 9, HBD 0, PSA 143.29, QED 0.34
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc(Cl)ccc1O
InChIKey: QCMHICCBYBKRCY-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.12, ALogP 3.66, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1O
InChIKey: IEPFGMASGCKFHX-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.26, ALogP 2.56, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1cn(-c2cc(Cl)ccc2O)nn1
InChIKey: FGGVAXWLCTXVML-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.72, ALogP 2.86, HBA 5, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2nccc2N1
InChIKey: FLNCEWAOBJCYIB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)cc2Cl)n2nccc2N1
InChIKey: JCIJVBFHGLAUBJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cc(Cl)ccc2Cl)n2nccc2N1
InChIKey: SBKQRVOPSWSWHT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: QAYJFCBUVMMOKG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)cc1
InChIKey: PNXPQZMNXZNIIY-PSWAGMNNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 534.73, ALogP 3.78, HBA 5, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CC(C)CCC(=O)N(C)Cc1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIKey: KSNRUZJAAQHMRG-SZPZYZBQSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.63, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)on1
InChIKey: XDZZEIOBAUKKMP-OYRHEFFESA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 446.6, ALogP 4.03, HBA 5, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): CCN(CCc1ccccc1)C(=O)c1ccccc1-c1ccc(CN2C[C@@H](C)N[C@@H](C)C2)cc1
InChIKey: SWCSHYFRURDRBU-PSWAGMNNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.65, ALogP 5.24, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): C#CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: HZBVRTIFGBGPJJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 1.13, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O
InChIKey: DRLUVSBLMFMBQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP 1.06, HBA 8, HBD 1, PSA 103.39, QED 0.52
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(CCN(C)C)c(=O)n3Cc2ccccc2)[nH]1
InChIKey: ZWDJWTWWEXUUCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.43, ALogP 1.06, HBA 7, HBD 1, PSA 80.33, QED 0.57
Compound (SMILES): Cc1cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc2n1C(C)CO
InChIKey: CWLRKKMZXCWJEO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.38, ALogP 1.05, HBA 7, HBD 2, PSA 97.32, QED 0.57
Compound (SMILES): CCn1c(C)cn2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3nc12
InChIKey: WZJQITZITRNABL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 1.52, HBA 6, HBD 1, PSA 77.09, QED 0.62
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)N=C(c2cccnc2)NC1=O
InChIKey: NUCMLSBPZAAMPG-SSEXGKCCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.56, ALogP 2.63, HBA 8, HBD 2, PSA 123.27, QED 0.36
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)C[C@@]1(C2)N=C(C2CC2)NC1=O
InChIKey: XJYIIRLHZXXSAJ-MUUNZHRXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.54, ALogP 2.6, HBA 7, HBD 2, PSA 110.38, QED 0.45
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ccccc21
InChIKey: XHVMLPDRXGMGDI-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 501.55, ALogP 3.81, HBA 6, HBD 2, PSA 98.02, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CC(=O)O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: PFQHUUDPALIKDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 476.49, ALogP 2.83, HBA 9, HBD 4, PSA 153.1, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCc3ccc(CC(N)=O)cc3)n3ccnc3c2C(N)=O)cc(OC)c1
InChIKey: YZRJMIJZGFZGBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 475.51, ALogP 2.23, HBA 9, HBD 4, PSA 158.89, QED 0.27
Compound (SMILES): CCOC(=O)/C=C/c1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)cc1
InChIKey: HIMWQCHCBXPDBE-MDZDMXLPSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human ZAP70 (Leu325 to Ala619) expressed in Sf9 cells by coupled spectrophotometric enzyme assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 516.56, ALogP 3.78, HBA 10, HBD 3, PSA 142.1, QED 0.2
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(CCCN2CCCCC2)cc1
InChIKey: XXRGLZUCVWZDBP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha receptor expressed in HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.61, ALogP 6.34, HBA 5, HBD 2, PSA 61.52, QED 0.33
Compound (SMILES): Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIKey: IYDVZRCBSUKEDF-CNHKJKLMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha receptor expressed in HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 479.58, ALogP 5.95, HBA 5, HBD 2, PSA 78.59, QED 0.35
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3F)CC1)C(=O)C2
InChIKey: DWYGANJWDCYGMX-JLTOFOAXSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.51, ALogP 3.69, HBA 4, HBD 0, PSA 57.69, QED 0.64
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIKey: LNRFZPWGNHLMFR-FZKQIMNGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 446.5, ALogP 2.34, HBA 6, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(Br)cn3)CC1)C(=O)C2
InChIKey: VORLLPAYBNJARZ-FZKQIMNGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.39, ALogP 2.09, HBA 6, HBD 0, PSA 83.47, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)nn3)CC1)C(=O)C2
InChIKey: VOTQKPSOHQUIPE-FZKQIMNGSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.5, ALogP 2.34, HBA 6, HBD 0, PSA 83.47, QED 0.71
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: PEUXAHTWNCMVAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.39, ALogP 2.64, HBA 4, HBD 2, PSA 67.17, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: OBWNDLABSGHHAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.37, ALogP 2.61, HBA 4, HBD 2, PSA 88.84, QED 0.78
Compound (SMILES): Nc1n[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12
InChIKey: YRLQZPMDQZAQQK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.42, ALogP 1.83, HBA 5, HBD 2, PSA 101.31, QED 0.74
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(Cl)c3[nH]nc(N)c3c2)cc1
InChIKey: VCEXCUAUEUWDED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 378.89, ALogP 3.54, HBA 4, HBD 3, PSA 100.87, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc2c(N)n[nH]c12
InChIKey: DKOFSMUNNKPPDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 358.47, ALogP 3.2, HBA 4, HBD 3, PSA 100.87, QED 0.67
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3[nH]nc(N)c3c2)c(Cl)c1
InChIKey: VSMZYLYGAGOBGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 378.89, ALogP 3.54, HBA 4, HBD 3, PSA 100.87, QED 0.65
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: SWYYIFXRWFOVHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 443.4, ALogP 6.97, HBA 5, HBD 0, PSA 43.6, QED 0.34
Compound (SMILES): Cc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1
InChIKey: MUQVVBPBAJYTDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 487.85, ALogP 7.08, HBA 5, HBD 0, PSA 43.6, QED 0.31
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(OC)cc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: HDXCAIUMOBFMAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 610.34, ALogP 8.31, HBA 6, HBD 0, PSA 65.97, QED 0.19
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(C)cc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: HIUOBVZAMRNLCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 594.34, ALogP 8.61, HBA 5, HBD 0, PSA 56.74, QED 0.2
Compound (SMILES): COc1cccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)NS(=O)(=O)c4cc(Cl)c(Cl)s4)c23)c1
InChIKey: GBRIGBCLDOALBE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 575.47, ALogP 4.26, HBA 8, HBD 2, PSA 131.63, QED 0.32
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: BYUUDBWKUWBVNY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 556.57, ALogP 4.32, HBA 6, HBD 2, PSA 122.4, QED 0.31
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NC(=O)COc2cccc3[nH]cc(S(=O)(=O)c4ccc5ccccc5c4)c23)c1
InChIKey: SCJMCJOMNBXTIK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 580.64, ALogP 4.06, HBA 8, HBD 2, PSA 140.86, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=CC1=CCN3CC2
InChIKey: WXVSPYOOFCCEII-KXBFYZLASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from alpha4/beta2 nAChR (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.4, ALogP 2.67, HBA 4, HBD 0, PSA 30.93, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)CCN1CC=C3C=C[C@H](OC)C[C@]321
InChIKey: BDIVMECULLJBMU-KSSFIOAISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]cytisine from alpha7 nAChR (unknown origin)
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 299.37, ALogP 2.37, HBA 4, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIKey: AOHCBEAZXHZMOR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 0.54, HBA 2, HBD 1, PSA 55.92, QED 0.8
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1O
InChIKey: SIWASSLWJNRVAY-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.7, ALogP 3.21, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccccc1O
InChIKey: JDONHMOMQILGDY-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 274.23, ALogP 2.26, HBA 5, HBD 3, PSA 112.7, QED 0.45
Compound (SMILES): O=C(c1ccccc1O)n1nnc2ccccc21
InChIKey: MYHCFYDWOKNXIO-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 239.23, ALogP 1.83, HBA 5, HBD 1, PSA 68.01, QED 0.7
Compound (SMILES): O=C(c1ccccc1O)n1nnc2cc(C(F)(F)F)ccc21
InChIKey: SQRORWZBFWRVKA-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 307.23, ALogP 2.84, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(c1ccccc1O)n1nnc2cc(Cl)ccc21
InChIKey: WEWBCIFQFRXSLP-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 273.68, ALogP 2.48, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2O)c([N+](=O)[O-])c1
InChIKey: KDOKBPOUYXKMPH-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-n2nncc2-c2ccccc2)c1
InChIKey: ANUIERZLOCVFPT-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 282.26, ALogP 2.55, HBA 6, HBD 1, PSA 94.08, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cc(Cl)cc(Cl)c2)n2nccc2N1
InChIKey: VMNSYHUFJPXNAW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.38, ALogP 4.97, HBA 5, HBD 1, PSA 53.4, QED 0.57
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(C)c2)n2nccc2N1
InChIKey: BQALJAYVWFPJHY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 431.52, ALogP 3.97, HBA 5, HBD 1, PSA 53.4, QED 0.68
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: YGTZEUKLDBWBIS-PSWAGMNNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.67, ALogP 5.77, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: VRZJRRFRFQRESG-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 501.65, ALogP 5.36, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1
InChIKey: ZQBXYQUUWVYTEK-PSWAGMNNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.67, ALogP 5.25, HBA 4, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(Cl)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: UCGDJSGANNJRLB-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.12, ALogP 5.91, HBA 4, HBD 2, PSA 47.61, QED 0.43
Compound (SMILES): CCCn1c(=O)c2c(nc3n(CC)c(C)cn23)n(Cc2ccccc2)c1=O
InChIKey: ABHYOLCRTCYDDO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.4, HBA 7, HBD 0, PSA 66.23, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CCC)c1=O
InChIKey: FTVPXIKSAVTJOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.41, ALogP 2.63, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CC(C)Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(CC(C)C)c1=O
InChIKey: ZMSOKXUTNKJYQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 379.46, ALogP 3.12, HBA 6, HBD 1, PSA 77.09, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(C)c1=O
InChIKey: UKMQTJFZUOZSRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.3, ALogP 0.88, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)[nH]1
InChIKey: UCRWKJWWUYKFAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 233.23, ALogP -0.48, HBA 6, HBD 1, PSA 77.09, QED 0.57
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccn2)c2ccccc21)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21
InChIKey: NPVWCAICMFQSJF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.53, ALogP 3.21, HBA 7, HBD 2, PSA 110.91, QED 0.39
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccncn4)c4ccccc43)cc1C2
InChIKey: BBWASBWDVJQKBD-RUZDIDTESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.49, ALogP 1.24, HBA 8, HBD 2, PSA 131.22, QED 0.42
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(C4CCSCC4)c4ccccc43)cc1C2
InChIKey: WMTYFICXHNNNJD-AREMUKBSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells coexpressing RAMP1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 505.6, ALogP 2.53, HBA 7, HBD 2, PSA 105.44, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: SSPKJOYJIAOUSU-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.44, ALogP 1.45, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc4ccccc4cn3)CC1)C(=O)C2
InChIKey: AZQCPPQIWMOIQD-AUSIDOKSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.57, ALogP 3.08, HBA 5, HBD 0, PSA 70.58, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3nc4ccccc4s3)CC1)C(=O)C2
InChIKey: AEHYZDRSKXITQV-QVKFZJNVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.6, ALogP 3.14, HBA 6, HBD 0, PSA 70.58, QED 0.74
Compound (SMILES): CC1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIKey: DTBUEBKOQDXNFV-XUERPSFUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): CC1CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIKey: GMIBMWRSYHIPAU-XUERPSFUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.53, ALogP 3.34, HBA 5, HBD 0, PSA 70.58, QED 0.69
Compound (SMILES): Nc1n[nH]c2ccc(Br)cc12
InChIKey: OMPYFDJVSAMSMA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay
Measurement: IC50 = 101900 nM (pChEMBL 3.990000009536743)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): Nc1n[nH]c2cc(Br)ccc12
InChIKey: WLDHNAMVDBASAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 131000 nM (pChEMBL 3.880000114440918)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.7
Compound (SMILES): O=C(NOCCO)c1cc(COCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: PVBOBALIHWFPSS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 526.25, ALogP 2.61, HBA 6, HBD 4, PSA 100.05, QED 0.22
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4Cl)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: CHAQPVKBWOTJMY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 649.2, ALogP 9.61, HBA 5, HBD 0, PSA 56.74, QED 0.18
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: IRXGZROGZDKFLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 614.76, ALogP 8.95, HBA 5, HBD 0, PSA 56.74, QED 0.19
Compound (SMILES): CCc1c(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Br)cc1
InChIKey: ZLXUGRLMNDAXDB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 628.78, ALogP 9.34, HBA 5, HBD 0, PSA 56.74, QED 0.19
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1ccccc1Cl
InChIKey: BMLIKZVGOKVRNH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 555.03, ALogP 4.69, HBA 6, HBD 2, PSA 122.4, QED 0.3
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: XYQFLCZKAKNECQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 526.62, ALogP 4.1, HBA 7, HBD 2, PSA 122.4, QED 0.33
Compound (SMILES): O=C(COc1cccc2[nH]cc(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LRFBRLUSFJKRKZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 589.48, ALogP 5.34, HBA 6, HBD 2, PSA 122.4, QED 0.26
Compound (SMILES): CCOc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-ZWNOBZJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.05888 nM (pChEMBL 10.229999542236328)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): O=C(c1ccccc1O)n1nnc2cc(F)ccc21
InChIKey: GJBRCVUHINUWON-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.22, ALogP 1.96, HBA 5, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1O
InChIKey: BOGCXDSQUVFRGC-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 258.23, ALogP 2.55, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: YEFGGTAFRZXAOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.73, ALogP 3.7, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): O=C(c1ccccc1O)n1nnc2cc(-c3ccccc3)ccc21
InChIKey: MPIOSXUIBYSWID-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 315.33, ALogP 3.49, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1O
InChIKey: UYZONCZYCWUZBV-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 326.23, ALogP 3.57, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)ccc2O)c([N+](=O)[O-])c1
InChIKey: IQJXLAUVNZXDJM-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BK channel-mediated vasorelaxation activity assessed as reduction in KCl-induced contractile tone
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.7, ALogP 3.51, HBA 4, HBD 2, PSA 92.47, QED 0.67
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(C)c(C)c2)n2nccc2N1
InChIKey: XOCBRHYKFZEESC-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.54, ALogP 4.28, HBA 5, HBD 1, PSA 53.4, QED 0.65
Compound (SMILES): CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cc(C)cc(C)c2)n2nccc2N1
InChIKey: PXJHDIZWNBCWNO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells by EP voltage clamp technique
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 445.54, ALogP 4.28, HBA 5, HBD 1, PSA 53.4, QED 0.65
Compound (SMILES): C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIKey: QPXWPCNCCWSLOF-ZRZAMGCNSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 500.66, ALogP 5.39, HBA 4, HBD 2, PSA 47.61, QED 0.48