lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SYQSWNRTYTVMSS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed as inhibition of [1,2-(n)3H]cortisone to [3H]-cortisol after 60 mins by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 421.44, ALogP 3.76, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](c1ccccc1)N3CC(F)(F)F
InChIKey: MDOUYWPWXICVMI-INIZCTEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 428.33, ALogP 5.05, HBA 3, HBD 1, PSA 45.33, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ONBIFHXEZPQLAZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 447.48, ALogP 4.28, HBA 4, HBD 0, PSA 53.51, QED 0.6
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](Cc1ccccc1)N3CC(F)(F)F
InChIKey: RJQQBUCAUJOLTN-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 442.36, ALogP 4.92, HBA 3, HBD 1, PSA 45.33, QED 0.59
Compound (SMILES): CSCC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: UCKVADMQPRWORX-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.38, ALogP 4.43, HBA 4, HBD 1, PSA 45.33, QED 0.74
Compound (SMILES): CC(C(=O)c1ccc(N=C=S)cc1)N1CCC(Cc2ccccc2)CC1
InChIKey: QUYYKWJRBQLYTE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat brain membrane NR2B receptor
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.51, ALogP 4.95, HBA 4, HBD 0, PSA 32.67, QED 0.41
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CC(F)(F)F)N3CC(F)(F)F
InChIKey: XWSYBNSDPUSWMW-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.26, ALogP 4.63, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1
InChIKey: GQLKTRKRMSMQCE-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 560.13, ALogP 6.43, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CN(CCOc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccccn1
InChIKey: SEQGGXDOVOICFS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.56, ALogP 5.41, HBA 8, HBD 1, PSA 76.06, QED 0.34
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(F)cc2F)CC1
InChIKey: GQLKTRKRMSMQCE-XQFUHLNNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4R expressed in CHO cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 560.13, ALogP 6.43, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: HJARVWCLZYYCQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.34, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: CZZQQVWVTMPPSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 419.34, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): c1cc(N[C@H]2CCCNC2)nc(-c2cnc3ccccn23)c1
InChIKey: JXSUUYYXBOIBBC-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 293.37, ALogP 2.56, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: STUQQHTXKWKKML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.34, ALogP 3.01, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(C(=O)O)CCN(Cc3ccccc3)C2)c1
InChIKey: RYWMZXARDFYYQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 > 27500 nM (pChEMBL 4.560999870300293)
Descriptors: MW 494.59, ALogP 6.02, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): c1cc(NC2CCNC2)nc(-c2cnc3ccccn23)c1
InChIKey: LSPAZTAZPMMNBM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 279.35, ALogP 2.17, HBA 5, HBD 2, PSA 54.25, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: KFTRRHRBOGHGRG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.64, ALogP 6.08, HBA 6, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(F)(F)F)n1
InChIKey: RYMQZNYHMIBMAJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.43, ALogP 7.53, HBA 5, HBD 2, PSA 77.41, QED 0.25
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C(C)C)n1
InChIKey: LBLREKVURSMNNJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 510.52, ALogP 7.64, HBA 5, HBD 2, PSA 77.41, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: NBGVDEXKDSQFBN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 502.88, ALogP 7.17, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): COC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)s2)ccc1O
InChIKey: JLMQUECACLUIMI-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 435.5, ALogP 3.19, HBA 8, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)SC1=S
InChIKey: AVWHASVZRICWLG-MLPAPPSSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.48, ALogP 3.1, HBA 7, HBD 3, PSA 115.14, QED 0.5
Compound (SMILES): N#CCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: PZHLUEBYOAPSNB-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.46, ALogP 5.19, HBA 4, HBD 0, PSA 50.58, QED 0.51
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIKey: KXZARDUIYCLEFF-BLRKDVCKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.59, ALogP 5.08, HBA 3, HBD 2, PSA 59.57, QED 0.36
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc2Cl)c1
InChIKey: MZVNNERAAYHFPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 526.79, ALogP 4.98, HBA 6, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): CN(C)CC(C1CCN(C(=O)/C=C/c2cc(F)c(F)c(F)c2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: LMTBBCDNRDHIPQ-BQYQJAHWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 538.66, ALogP 5.65, HBA 3, HBD 1, PSA 42.58, QED 0.31
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1
InChIKey: GYBNBRVJAPRVLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase by SPA assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 526.79, ALogP 4.98, HBA 6, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): Cc1c(OC[C@@H](C)O)cn2ncnc(Oc3cnc4[nH]ccc4c3F)c12
InChIKey: ACPWZRGLIIWDAZ-SECBINFHSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.35, ALogP 2.61, HBA 7, HBD 2, PSA 97.56, QED 0.57
Compound (SMILES): CCCNCc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)s1
InChIKey: VDVPSIREDHINBU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 366.49, ALogP 4.14, HBA 5, HBD 3, PSA 80.04, QED 0.43
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)cnc2[nH]1
InChIKey: SDISWWDGAUTYAI-SNVBAGLBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 371.37, ALogP 2.91, HBA 7, HBD 2, PSA 97.56, QED 0.56
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCCCC3)s2)cc1
InChIKey: MNODIKQCUVLSDW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.53, ALogP 4.63, HBA 5, HBD 2, PSA 71.25, QED 0.62
Compound (SMILES): CCNCc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)s1
InChIKey: BTWYENOIXSPNND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 352.46, ALogP 3.75, HBA 5, HBD 3, PSA 80.04, QED 0.59
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(Cl)cc1Br
InChIKey: NMHWBLJSIIETCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 341.64, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2C)c(CN(C)C)cn1
InChIKey: CTPBZYGSXVZQMN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 290.79, ALogP 4.21, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1Br
InChIKey: XWGDWRZGNMYDDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.61, ALogP 4.01, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Br
InChIKey: OZGYIQFKTKLWDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.64, ALogP 4.35, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(Cl)cc1C
InChIKey: FCUSICKWCXJXBW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 276.77, ALogP 3.86, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CS(=O)(=O)Nc1c(Cl)ccc2c1CCCC2c1ncc[nH]1
InChIKey: IWGVFEQPKZLBMA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.82, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): c1cc(-c2ccn[nH]2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: VFOKHHLQWNICHU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): COc1c(C)ccc2c1CCC2c1ncc[nH]1
InChIKey: DHMOWBLMIPAURS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 228.29, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1c(Cl)ccc2c1CCC2c1ncc[nH]1
InChIKey: WOZZEGNZSHRTMV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 248.71, ALogP 3.15, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): Cc1ccc2c(c1NS(C)(=O)=O)CCC2c1ncc[nH]1
InChIKey: JYPNWJCGFRQDFP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 291.38, ALogP 2.17, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Nc1nc(-c2ccco2)c2nc[nH]c2n1
InChIKey: JZSMPSCWNAYWOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 201.19, ALogP 1.2, HBA 5, HBD 2, PSA 93.62, QED 0.62
Compound (SMILES): Nc1nc(-c2ncc[nH]2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: DCRYBLZMIAJHMU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.31, ALogP 1.99, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: OUBANJCHOQDKJG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 462.94, ALogP 5.06, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): Cn1ccnc1-c1nc(N)nc2c1cnn2Cc1ccccc1F
InChIKey: KYXOBFWXGDFNOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.34, ALogP 2, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2=O)cc1
InChIKey: IRQVRYFQKGKRBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 483.36, ALogP 5.41, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2=O)cc1
InChIKey: DWZGVJWDCQIORX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 527.81, ALogP 5.52, HBA 4, HBD 2, PSA 91.4, QED 0.46
Compound (SMILES): O=c1cc(O)ccn1Cc1ccccc1
InChIKey: BWJTWAQPNGXYEP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.22, ALogP 1.6, HBA 3, HBD 1, PSA 42.23, QED 0.8
Compound (SMILES): COc1ccc(Cn2ccc(O)cc2=O)cc1
InChIKey: ZXXOKWGPGJNNFB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.61, HBA 4, HBD 1, PSA 51.46, QED 0.87
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccccc3)ccc2n1CC1CCCCC1
InChIKey: RXSCZTLKJCTNAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.58, ALogP 5.75, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-DTWKUNHWSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human recombinant LSD1/CoREST expressed in Escherichia coli using Lys4 monomethylated histone H3 peptide as substrate assessed as inhibition constant by peroxidase-coupled assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)Cc3ccc(C#N)cc3)ccc2n1CC1CCCCC1
InChIKey: BLHLUWBFBWMEEQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 449.62, ALogP 5.76, HBA 5, HBD 0, PSA 75.75, QED 0.5
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)C(F)(F)c3ccc(C#N)cc3)ccc2n1CC1CCCCC1
InChIKey: JLBYQIGQHQFKGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 485.6, ALogP 6.31, HBA 5, HBD 0, PSA 75.75, QED 0.42
Compound (SMILES): Clc1nc(-c2cccs2)c2sccc2n1
InChIKey: GFDPXLUZWJSHBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 252.75, ALogP 4.07, HBA 4, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCc1nc(-c2cccs2)c2sccc2n1
InChIKey: HTDFKCHXFHIXPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 246.36, ALogP 3.98, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIKey: XDKINWVSXRHNLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.59, ALogP 3.06, HBA 6, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): CN(C)Cc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3)c(C#N)cnc2s1
InChIKey: RONNOBPFKRHYIW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.55, ALogP 6.12, HBA 5, HBD 2, PSA 67.74, QED 0.36
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: CSCOHEYTBLBQMG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ITRKUDJHKGMANV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 385.51, ALogP 4.9, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: SKBWGAWCOQBGQJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 309.41, ALogP 3.33, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: GBSPTFCPJIXLFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 276.77, ALogP 3.9, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccn1
InChIKey: XIQCXQUJFNTCCK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 213.24, ALogP 1.92, HBA 3, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2nccs2)cc1
InChIKey: QMKZKPHUXAXYLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 295.37, ALogP 3.64, HBA 4, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: TWSKMFBDRRENNV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfected HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.82, ALogP 4.46, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1C
InChIKey: IGNDYXSKELQDJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 262.74, ALogP 3.56, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CNC
InChIKey: JEYCKWDBZTXTRQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 290.79, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CCc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: HNYCNSONMUNSQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.79, ALogP 4.15, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NBSCHQHZLSJFNQ-VFUOTHLCSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.13, ALogP -3.1, HBA 7, HBD 6, PSA 156.91, QED 0.29
Compound (SMILES): CNC(=O)c1cccc2c1CCC2c1ncc[nH]1
InChIKey: SIMGMPZLDHYMNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 241.29, ALogP 1.85, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): COc1cccc2c1CCC2c1ncc[nH]1
InChIKey: IEVQENKCCRQYBX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 214.27, ALogP 2.5, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1ncc[nH]1
InChIKey: KATMPNHRKCPFCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): Nc1nc(-c2cc[nH]n2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: VCYLLZQKLGQTQI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 309.31, ALogP 1.99, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): Nc1nc(-c2nccs2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: QHLHZLPICFOIQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 326.36, ALogP 2.72, HBA 7, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Nc1nc(-n2ccnn2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: VAMXZDFNYOJPGF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 310.3, ALogP 1.18, HBA 8, HBD 1, PSA 100.33, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccn2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: LOJKDRXNZHPENN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.33, ALogP 2.66, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): N#Cc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: TXMQMOIHHHPDJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 473.92, ALogP 4.63, HBA 5, HBD 2, PSA 115.19, QED 0.56
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: KIUAYZXZFQAAHD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 509.35, ALogP 5.05, HBA 6, HBD 2, PSA 102.32, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: XCCDRASOIOEUOF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.02, ALogP 4.13, HBA 6, HBD 3, PSA 137.57, QED 0.41
Compound (SMILES): N[C@H]1C[C@@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-BDAKNGLRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCNCCCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1
InChIKey: PLMYZMPFEPTGKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.61, ALogP 3.53, HBA 6, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCO)ccc2n1CC1CCOCC1
InChIKey: IAFDLAKGZMHPGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 380.51, ALogP 2.53, HBA 6, HBD 1, PSA 81.42, QED 0.86
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCN)ccc2n1CC1CCOCC1
InChIKey: VFOBLBYMCNHUBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.53, ALogP 2.49, HBA 6, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)c1
InChIKey: FUOBGQKXJPZPSV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.55, ALogP 6.12, HBA 5, HBD 2, PSA 67.74, QED 0.36
Compound (SMILES): CN1CCN(Cc2ccccc2-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)CC1
InChIKey: FJNYEBCXQFBYTD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.63, ALogP 5.81, HBA 6, HBD 2, PSA 70.98, QED 0.33
Compound (SMILES): CN1CCN(Cc2cccc(-c3cc4c(Nc5ccc6[nH]ccc6c5)c(C#N)cnc4s3)c2)CC1
InChIKey: UZHOUJWDVUELSD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.63, ALogP 5.81, HBA 6, HBD 2, PSA 70.98, QED 0.33
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activity at human alpha-7 nACh receptor expressed in Xenopus laevis oocyte assessed as increase in acetylcholine-induced current
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.73, ALogP 3.3, HBA 5, HBD 2, PSA 85.62, QED 0.9
Compound (SMILES): CCc1cc(Cl)ccc1Oc1ccncc1CNC
InChIKey: YEIRDCHLYKWPAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 276.77, ALogP 3.81, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: AQIDZODGJIWGLO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.77, ALogP 3.6, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CNCc1cnc(C)cc1Oc1ccc(Cl)cc1OC
InChIKey: DLQIUZVQSULILG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.77, ALogP 3.56, HBA 4, HBD 1, PSA 43.38, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YQRYFSQPEXVGIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 306.79, ALogP 3.91, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C
InChIKey: ZJTYPGUYLZBCCX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 357.41, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.37
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)c1ccccc1OCc1ccncc1
InChIKey: AWRPHLVGPBLITK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 354.86, ALogP 5.1, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): Clc1ccc2c(c1-c1cn[nH]c1)CCC2c1ncc[nH]1
InChIKey: JMAPPYYTLHLIJH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.53, HBA 2, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)NNc2c3ccccc3nc3c(C)c(C)ccc23)c1
InChIKey: OJUUVRQHCLTVOX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.44, ALogP 5.07, HBA 3, HBD 2, PSA 54.02, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: QAFWYWHBAHTELS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 277.35, ALogP 1.86, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: VHKRHCDBRNOWND-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: OMYKQBBXHBDIND-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): Nc1nc(-c2cccs2)c2cnn(Cc3ccccc3F)c2n1
InChIKey: BTNSODUMYOQWPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 325.37, ALogP 3.32, HBA 6, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: ACZMLOPMXAUHFP-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 312.41, ALogP 2.04, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2c1ncc[nH]1
InChIKey: BLXFHJKHZWXNDP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 198.27, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: IQLFDFPOVXRQQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 359.31, ALogP 3.74, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2ncc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: RQORBWBTJGJMAQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3c(F)cccc3F)c2n1
InChIKey: SWAOAHRULUIAGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.29, ALogP 3, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: DLFRBUMBTPZCJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 458.91, ALogP 4.7, HBA 5, HBD 2, PSA 93.09, QED 0.45
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(-n2ccccc2=O)cc1
InChIKey: ANNVTCVMYVAAKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 474.9, ALogP 4.4, HBA 6, HBD 2, PSA 102.32, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1
InChIKey: HLKAGEVBJQDRJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 479.32, ALogP 5.04, HBA 5, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCC#N)ccc2n1CC1CCOCC1
InChIKey: DBDACIKZCRHEIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.52, ALogP 3.45, HBA 6, HBD 0, PSA 84.98, QED 0.78
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCC(F)(F)F)ccc2n1CC1CCOCC1
InChIKey: UKOOBQMOBWUTAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 432.51, ALogP 4.49, HBA 5, HBD 0, PSA 61.19, QED 0.7
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CC3CC3)ccc2n1CC1CCOCC1
InChIKey: XAONYZYMOCXNNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.55, ALogP 3.94, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Nc4ccc5[nH]ccc5c4)c(C#N)cnc3s2)cc1
InChIKey: NOYZSLBPRMUTQD-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.55, ALogP 6.12, HBA 5, HBD 2, PSA 67.74, QED 0.36
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCOCC1
InChIKey: GNCYNJOQKXCFFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 446.54, ALogP 4.88, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): N#Cc1cnc2sc(-c3ccc(CN4CCOCC4)cc3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: XQSBXCQXEDPKOW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 465.58, ALogP 5.89, HBA 6, HBD 2, PSA 76.97, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4c(Nc5ccc6[nH]ccc6c5)c(C#N)cnc4s3)cc2)CC1
InChIKey: OPMCPILSGDNUOY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.63, ALogP 5.81, HBA 6, HBD 2, PSA 70.98, QED 0.33
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CNCCC3)c2)CC1
InChIKey: MWGWVSREKKGECN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 418.5, ALogP 2.98, HBA 5, HBD 3, PSA 113.91, QED 0.71
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1
InChIKey: VHOZQGFKMQDWHA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 467.55, ALogP 2.46, HBA 6, HBD 2, PSA 136.02, QED 0.71
Compound (SMILES): CNCc1cnccc1Oc1ccc(Cl)cc1OC
InChIKey: BDGQOYDELXXRKV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 278.74, ALogP 3.26, HBA 4, HBD 1, PSA 43.38, QED 0.91
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: UKGCAEYEQULSSN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 417.51, ALogP 4.22, HBA 4, HBD 2, PSA 101.88, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC
InChIKey: YJNSSHGTSILZGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5HT uptake at human 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.83, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: RAFFLDOJXQAJPF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 379.42, ALogP 2.57, HBA 6, HBD 2, PSA 92.37, QED 0.71
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: CVFBVSUFNWOPLD-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3ccccc3Cl)n2)cn1
InChIKey: UBHXGRSXIIAUPC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 312.76, ALogP 3.39, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cccc(-c2cnn(C)c2)n1
InChIKey: BXNLINKVIKNAMW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.49, ALogP 2.49, HBA 7, HBD 1, PSA 75.52, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1SCc1ccncc1
InChIKey: VEGDXHXEGCZBEY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.86, ALogP 5.28, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1OCc1ccncc1
InChIKey: ZJHAORCGRXVWSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.79, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(-c2cn[nH]c2)n1
InChIKey: SMYGWEUJEBRSDR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 298.73, ALogP 3.38, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Clc1ccc2c(c1-c1ccn[nH]1)CCC2c1ncc[nH]1
InChIKey: QFWHXAUYMHHEEF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 284.75, ALogP 3.53, HBA 2, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2CCc2ccncc2)cc1
InChIKey: XCUUMBWYOUDABQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.46, ALogP 5.07, HBA 2, HBD 1, PSA 41.99, QED 0.65