lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(Nc2nc3cc(F)ccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: HKASLLLJKQKRRU-LEAZDLGRSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2[nH]ncc2c1
InChIKey: BEPGPYPYXDEQLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 417.47, ALogP 1.65, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1cc[nH]n1
InChIKey: SJAGFBCJGSNQPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.49, HBA 5, HBD 2, PSA 98.4, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: KNQDHWMHVAYJFM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
InChIKey: QCSIHNOEHSYLBB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1
InChIKey: OSGWOFWNJVTMHT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 377.44, ALogP 1.77, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1F
InChIKey: HTGVYMXTLJPURK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1ccccc1F
InChIKey: WVOSXDSCNDOMKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 378.43, ALogP 1.17, HBA 5, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1F
InChIKey: IZYUODBKOLWUCU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 377.44, ALogP 1.77, HBA 4, HBD 1, PSA 69.72, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: QBAZRGWJZAVPHA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(F)cc1
InChIKey: ZLUIASIZURRCLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: PRGFBSDODIVMEC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: ZGSVABNMWAZZER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.48, ALogP 1.56, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccc(C(=O)O)cc1
InChIKey: XTOSTJJWYUORHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 1.47, HBA 5, HBD 2, PSA 107.02, QED 0.73
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1cc[nH]n1
InChIKey: FSDDYEPPFMTKJU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.41, ALogP 0.49, HBA 5, HBD 2, PSA 98.4, QED 0.8
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccnc2)CC1)Nc1cc[nH]n1
InChIKey: RJCAOSHODRITLW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as decrease in epibatidine-induced calcium mobilization up to 100 uM measured every 1.5 sec by fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP -0.25, HBA 6, HBD 2, PSA 111.29, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIKey: QADYIRXNRKTSKU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Negative allosteric modulation of human nAChR alpha3beta4 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 390.46, ALogP 1.04, HBA 6, HBD 1, PSA 91.84, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
InChIKey: TUTHORKRSLVISQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 359.45, ALogP 1.63, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: UZPFRNIRVSGNLD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Oc1ccccc1-c1ccccc1
InChIKey: AMXKQYCJPMKHTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.52, ALogP 3.4, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Oc1ccccc1-c1ccccc1
InChIKey: DNTKYOUMXYVERP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 454.52, ALogP 3.4, HBA 5, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): OCc1cc(C(O)CNCC2CCCC(CNCC(O)c3ccc(O)c(CO)c3)C2)ccc1O
InChIKey: JDVXXNISWDJRQP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 1.83, HBA 8, HBD 8, PSA 145.44, QED 0.23
Compound (SMILES): OCc1cc(C(O)CNCc2ccc(CNCC(O)c3ccc(O)c(CO)c3)cc2)ccc1O
InChIKey: VYHDZJCJBDRAPW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.55, ALogP 1.73, HBA 8, HBD 8, PSA 145.44, QED 0.2
Compound (SMILES): OCc1cc(C(O)CNCc2cccc(CNCC(O)c3ccc(O)c(CO)c3)c2)ccc1O
InChIKey: LDQFCDBTUHZHSZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.55, ALogP 1.73, HBA 8, HBD 8, PSA 145.44, QED 0.2
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)ccc1O
InChIKey: OVXWFIABWDSTPU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.6, ALogP 1.81, HBA 8, HBD 8, PSA 145.44, QED 0.16
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(O)c(CO)c3)cc2)ccc1O
InChIKey: KOACFYLXJYMFJP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.55, ALogP 2.09, HBA 8, HBD 8, PSA 145.44, QED 0.19
Compound (SMILES): OCc1cc(C(O)CNCc2ccc(NCC(O)c3ccc(O)c(CO)c3)cc2)ccc1O
InChIKey: XGTQULDWXUSEKM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.52, ALogP 2.05, HBA 8, HBD 8, PSA 145.44, QED 0.22
Compound (SMILES): OC(CNCCc1ccc(NCC(O)c2ccccc2)cc1)c1ccccc1
InChIKey: DPSWGDCYRVZQQH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.5, ALogP 3.7, HBA 4, HBD 4, PSA 64.52, QED 0.41
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from beta2-adrenoceptor after 90 mins by liquid scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(OCC(O)c3ccccc3)cc2)ccc1O
InChIKey: VBMYBJFEOATURT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.51, ALogP 2.86, HBA 6, HBD 5, PSA 102.18, QED 0.3
Compound (SMILES): CC(C)(Cc1ccc(NCC(O)c2ccccc2)cc1)NCC(O)c1ccc(O)c(CO)c1
InChIKey: WSHMMRCFZPIAPW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 450.58, ALogP 3.67, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): CN(CC(O)c1ccccc1)c1ccc(CCNCC(O)c2ccc(O)c(CO)c2)cc1
InChIKey: JHGYOHODXBDVBO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.55, ALogP 2.92, HBA 6, HBD 5, PSA 96.19, QED 0.3
Compound (SMILES): OCc1cc(C(O)CNC2Cc3ccc(NCC(O)c4ccccc4)cc3C2)ccc1O
InChIKey: XLLFIZZCSSXWLL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 434.54, ALogP 2.82, HBA 6, HBD 6, PSA 104.98, QED 0.31
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(Cl)cc3)cc2)ccc1O
InChIKey: DICCGZBBBGIPQV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 456.97, ALogP 3.55, HBA 6, HBD 6, PSA 104.98, QED 0.25
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(F)cc3)cc2)ccc1O
InChIKey: PQJGOUGXSMWICU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.52, ALogP 3.03, HBA 6, HBD 6, PSA 104.98, QED 0.26
Compound (SMILES): COc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c(OC)c1
InChIKey: XRSUPIYFYKQOFL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.58, ALogP 2.91, HBA 8, HBD 6, PSA 123.44, QED 0.21
Compound (SMILES): COc1ccc(OC)c(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)c1
InChIKey: QXLWOMTXBUKAES-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 482.58, ALogP 2.91, HBA 8, HBD 6, PSA 123.44, QED 0.21
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(O)cc3)cc2)ccc1O
InChIKey: WGPSKNWYOMXLRR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.52, ALogP 2.6, HBA 7, HBD 7, PSA 125.21, QED 0.23
Compound (SMILES): Cc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: YUXMBKARGZWIKE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.55, ALogP 3.2, HBA 6, HBD 6, PSA 104.98, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: OLYYIVZHAOALHJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.63, ALogP 4.19, HBA 6, HBD 6, PSA 104.98, QED 0.23
Compound (SMILES): CC(C)CCc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1
InChIKey: AZFQETDAYCBMAV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.66, ALogP 4.48, HBA 6, HBD 6, PSA 104.98, QED 0.19
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc(-c4ccccc4)cc3)cc2)ccc1O
InChIKey: CUWIHKLURYNEQF-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.62, ALogP 4.56, HBA 6, HBD 6, PSA 104.98, QED 0.16
Compound (SMILES): OCc1cc(C(O)CNCCc2ccc(NCC(O)c3ccc4ccccc4c3)cc2)ccc1O
InChIKey: UZKKYVYRJBNNNO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.59, ALogP 4.05, HBA 6, HBD 6, PSA 104.98, QED 0.18
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BQNVZSJNDSEQKD-LOSJGSFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 422.53, ALogP 2.9, HBA 6, HBD 6, PSA 104.98, QED 0.27
Compound (SMILES): O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChIKey: BMKINZUHKYLSKI-DQEYMECFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 435.52, ALogP 2.97, HBA 6, HBD 6, PSA 113.85, QED 0.15
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3ccc(NC[C@H](O)c4ccccc4)cc3)ccc(O)c2[nH]1
InChIKey: JPMRNEDMPONOSJ-DQEYMECFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 459.55, ALogP 3.24, HBA 6, HBD 6, PSA 117.61, QED 0.2
Compound (SMILES): Nc1c(Cl)cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)cc1Cl
InChIKey: XSFVGNRZQHPQEG-GOTSBHOMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 460.41, ALogP 4.59, HBA 5, HBD 5, PSA 90.54, QED 0.23
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3C)cc2c1
InChIKey: LEXBSZGYTLWEGV-GQCTYLIASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 184.53 nM (pChEMBL 6.730000019073486)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1csc(C(=O)/C=C/c2cc3cc(C)ccc3nc2Cl)c1
InChIKey: FCUTZXGFYFLWSZ-GQCTYLIASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 169.17 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(C)s3)cc2c1
InChIKey: NRTIJSOWBDGHEP-FNORWQNLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 176.24 nM (pChEMBL 6.75)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cc(C)sc3C)cc2c1
InChIKey: NKMADAOWTBBFCG-FNORWQNLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 453.41 nM (pChEMBL 6.340000152587891)
Descriptors: MW 341.86, ALogP 5.77, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Cl)cc2c1
InChIKey: IKVFAWZCTOSBDA-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 87.11 nM (pChEMBL 7.059999942779541)
Descriptors: MW 348.25, ALogP 5.81, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(Cl)s3)cc2c1
InChIKey: QXRRIINDLDJRFK-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 107.23 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.25, ALogP 5.81, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cc(Cl)sc3Cl)cc2c1
InChIKey: KDWKNAZRQGBWSP-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 81.43 nM (pChEMBL 7.090000152587891)
Descriptors: MW 382.7, ALogP 6.46, HBA 3, HBD 0, PSA 29.96, QED 0.3
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Br)cc2c1
InChIKey: ZUKGQDHVHIGINL-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 129.26 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.7, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.31
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(Br)s3)cc2c1
InChIKey: PHCDZVPVXPRTIT-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 112.52 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.7, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.31
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc(I)s3)cc2c1
InChIKey: NVXCGLNTFZRWGW-HWKANZROSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 154.27 nM (pChEMBL 6.809999942779541)
Descriptors: MW 439.7, ALogP 5.76, HBA 3, HBD 0, PSA 29.96, QED 0.22
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3ccsc3)c(Cl)nc2c1
InChIKey: ZDGJHNFTMQRPSK-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 207.51 nM (pChEMBL 6.679999828338623)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3sccc3C)c(Cl)nc2c1
InChIKey: LNCDVFISZWHUGM-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 157.21 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1csc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)c1
InChIKey: PIUHKZPPZDLPLB-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 139.36 nM (pChEMBL 6.860000133514404)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3ccc(C)s3)c(Cl)nc2c1
InChIKey: QNVABWJYISHLOW-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 129.54 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3cc(C)sc3C)c(Cl)nc2c1
InChIKey: XPBWZLKWQPPSGC-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 561.29 nM (pChEMBL 6.25)
Descriptors: MW 341.86, ALogP 5.77, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3sccc3Cl)c(Cl)nc2c1
InChIKey: YZRYVRZXEKFHQB-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 82.71 nM (pChEMBL 7.079999923706055)
Descriptors: MW 348.25, ALogP 5.81, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3ccc(Cl)s3)c(Cl)nc2c1
InChIKey: LXYBXUZCSMUEJN-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 92.23 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.25, ALogP 5.81, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3cc(Cl)sc3Cl)c(Cl)nc2c1
InChIKey: DLEVAYAWMCJTTK-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 73.41 nM (pChEMBL 7.130000114440918)
Descriptors: MW 382.7, ALogP 6.46, HBA 3, HBD 0, PSA 29.96, QED 0.3
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3sccc3Br)c(Cl)nc2c1
InChIKey: ATVBIAYEQVUQND-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 112.26 nM (pChEMBL 6.949999809265137)
Descriptors: MW 392.7, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.31
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3ccc(Br)s3)c(Cl)nc2c1
InChIKey: FNHVVOQXBBHWBP-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 103.82 nM (pChEMBL 6.980000019073486)
Descriptors: MW 392.7, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.31
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc2c1
InChIKey: FYSVAEWGJMYVEM-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 148.31 nM (pChEMBL 6.829999923706055)
Descriptors: MW 439.7, ALogP 5.76, HBA 3, HBD 0, PSA 29.96, QED 0.22
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccsc3)c(Cl)nc12
InChIKey: ODCVJYFHOHXKLS-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 389.16 nM (pChEMBL 6.409999847412109)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): Cc1ccsc1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl
InChIKey: HUUORZHSJCSCTM-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 267.27 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1csc(C(=O)/C=C/c2cc3cccc(C)c3nc2Cl)c1
InChIKey: PPUWEZCHQGTPHE-VOTSOKGWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 232.78 nM (pChEMBL 6.630000114440918)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cc3cccc(C)c3nc2Cl)s1
InChIKey: IMDQDLJNLOBBQK-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 261.88 nM (pChEMBL 6.579999923706055)
Descriptors: MW 327.84, ALogP 5.46, HBA 3, HBD 0, PSA 29.96, QED 0.36
Compound (SMILES): Cc1cc(C(=O)/C=C/c2cc3cccc(C)c3nc2Cl)c(C)s1
InChIKey: IRMAGGLAVJYSDJ-BQYQJAHWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.86, ALogP 5.77, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3sccc3Cl)c(Cl)nc12
InChIKey: JBZJQYDDVZXTFK-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 129.56 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.25, ALogP 5.81, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccc(Cl)s3)c(Cl)nc12
InChIKey: KGTNDNJCTVNHRC-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 189.07 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.25, ALogP 5.81, HBA 3, HBD 0, PSA 29.96, QED 0.34
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3cc(Cl)sc3Cl)c(Cl)nc12
InChIKey: YEAOBPPEZKYQLE-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 357.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.7, ALogP 6.46, HBA 3, HBD 0, PSA 29.96, QED 0.3
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3sccc3Br)c(Cl)nc12
InChIKey: XFCLSUYVILFHIO-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 312.98 nM (pChEMBL 6.5)
Descriptors: MW 392.7, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.31
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccc(Br)s3)c(Cl)nc12
InChIKey: YBMZKYUZXBIAHJ-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 367.32 nM (pChEMBL 6.429999828338623)
Descriptors: MW 392.7, ALogP 5.92, HBA 3, HBD 0, PSA 29.96, QED 0.31
Compound (SMILES): Cc1cccc2cc(/C=C/C(=O)c3ccc(I)s3)c(Cl)nc12
InChIKey: CYSTYXVRTBCXCN-AATRIKPKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 after 1 hr by fluorescence polarization assay
Measurement: IC50 = 481.97 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.7, ALogP 5.76, HBA 3, HBD 0, PSA 29.96, QED 0.22
Compound (SMILES): Cn1c(SCc2ccc(C(C)(C)C)cc2)nc(N)cc1=O
InChIKey: AJMIFZLEDTUBTN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by manual patch-clamp electrophysiological assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 303.43, ALogP 2.95, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1
InChIKey: UJEAABFSXKCSGI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reduction in [I-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.26, ALogP 2.36, HBA 9, HBD 1, PSA 119.4, QED 0.58
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)no2)n1
InChIKey: ZMSGLYQOQFYEBI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 433.83, ALogP 1.78, HBA 9, HBD 1, PSA 113.41, QED 0.64
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIKey: OLFQIHGVKPQPCF-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.9, ALogP 2.25, HBA 9, HBD 1, PSA 100.27, QED 0.63
Compound (SMILES): O=C(O)Cn1nnc(-c2nnc(N3CC4CN(c5cc(F)ccc5Cl)CC4C3)s2)n1
InChIKey: WSZOBKWISDXEFE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.89, ALogP 1.64, HBA 10, HBD 1, PSA 113.16, QED 0.62
Compound (SMILES): COc1ccc(Cl)c(N2CC3CN(c4ncc(-c5nnn(CC(=O)O)n5)s4)CC3C2)c1
InChIKey: LUBIGWIZKPNYAR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 461.94, ALogP 2.12, HBA 10, HBD 1, PSA 109.5, QED 0.59
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(F)ccc4Cl)CC3)s2)n1
InChIKey: UBCCMDWWWBPHGT-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 423.86, ALogP 2, HBA 9, HBD 1, PSA 100.27, QED 0.66
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3C[C@@H]4C[C@H]3CN4c3cc(F)ccc3Cl)s2)n1
InChIKey: HEZALYJTWXTLDU-QWRGUYRKSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 435.87, ALogP 2.14, HBA 9, HBD 1, PSA 100.27, QED 0.65
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4(C3)CN(c3cc(F)ccc3Cl)C4)s2)n1
InChIKey: KNOWTUGIWCELJY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 435.87, ALogP 2, HBA 9, HBD 1, PSA 100.27, QED 0.65
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CC4(CCN(c5cc(F)ccc5Cl)CC4)C3)s2)n1
InChIKey: WACIANWZHIPPJR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.93, ALogP 2.78, HBA 9, HBD 1, PSA 100.27, QED 0.62
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(N3CCC4(CC3)CN(c3cc(F)ccc3Cl)C4)s2)n1
InChIKey: AILTXRICMKUDKL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficient human HepG2 cells assessed as reduction in [1-14C] stearoyl CoA desaturation by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.93, ALogP 2.78, HBA 9, HBD 1, PSA 100.27, QED 0.62
Compound (SMILES): CC(NC1CC1c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PAXGPAVOMLKKDQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO A
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.38, ALogP 3.66, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CN1CCN(C(=O)CNC2CC2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIKey: ACGHLMNRRAVGJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO A
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 435.47, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1ccc(C2CC2N)cc1
InChIKey: SCLDJNREJBDLHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO B
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 163.22, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): O=C(O)/C=C/C(=O)N(O)CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1
InChIKey: FOJNYQXAAPCEPX-CCEZHUSRSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 491.54, ALogP 4.32, HBA 6, HBD 4, PSA 128.2, QED 0.13
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1C
InChIKey: GEEZHZDEQZTMHC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: EC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 311.41, ALogP 4.26, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccn5)ccc4s3)c(F)c2)C1
InChIKey: LUKHRLXUFGNPKH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): CC(c1ccc2sc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)nc2c1)c1ccccn1
InChIKey: SSCWZGDBIUBKDW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(Cc5ccccn5)cc4s3)c(F)c2)C1
InChIKey: HQSASLLCQVSOEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.51, ALogP 4.6, HBA 5, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): CC(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: WVJGTUQEIGPZCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.54, ALogP 5.17, HBA 5, HBD 1, PSA 66.32, QED 0.44
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccn6)CC5)cc4s3)c(F)c2)C1
InChIKey: YAEJSOIIAJFYAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 459.55, ALogP 5.09, HBA 5, HBD 1, PSA 66.32, QED 0.43
Compound (SMILES): CCC(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: ADQHYBHAWCALRO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in U20S cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopy analysis
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.56, ALogP 5.56, HBA 5, HBD 1, PSA 66.32, QED 0.39
Compound (SMILES): O=C(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1
InChIKey: ZOBZYNIHXHOUCA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 447.49, ALogP 4.24, HBA 6, HBD 1, PSA 83.39, QED 0.45
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCC5)cc4s3)c(F)c2)C1
InChIKey: GTELDWPOSOEFGR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 453.54, ALogP 4.24, HBA 5, HBD 1, PSA 73.74, QED 0.63
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCCCC5)cc4s3)c(F)c2)C1
InChIKey: KOHIJMVMRQZIAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 467.57, ALogP 4.64, HBA 5, HBD 1, PSA 73.74, QED 0.59
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCC5)cc4s3)c(F)c2)C1
InChIKey: WCVVWIDYYFKAJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.51, ALogP 3.85, HBA 5, HBD 1, PSA 73.74, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCSC5)cc4s3)c(F)c2)C1
InChIKey: VGPXQQJRBGSBRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells coexpressing Gq/i5 protein by calcium flux assay
Measurement: EC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.55, ALogP 3.77, HBA 6, HBD 1, PSA 73.74, QED 0.63