lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCN)n21
InChIKey: APECBVUSSLUJRS-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.31, ALogP 4.71, HBA 6, HBD 1, PSA 98.29, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCCC3)n21
InChIKey: VTZOJHBFLMFAIP-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 598.35, ALogP 5.76, HBA 5, HBD 0, PSA 75.51, QED 0.37
Compound (SMILES): C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nccn21
InChIKey: TZLWATKWJLUXTA-IBGZPJMESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 451.15, ALogP 5.59, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(I)n21
InChIKey: IVETWPTYQWRCOV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 577.05, ALogP 6.19, HBA 3, HBD 0, PSA 38.13, QED 0.35
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCOCC3)n21
InChIKey: MYIHWAVPLWUTSA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.32, ALogP 4.61, HBA 6, HBD 0, PSA 84.74, QED 0.43
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nncn21
InChIKey: YPXGDBHQKAJSNY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.14, ALogP 4.98, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nc(C#N)cn21
InChIKey: VULGNLPSROSBRU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.16, ALogP 5.46, HBA 4, HBD 0, PSA 61.92, QED 0.5
Compound (SMILES): Cc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: JCZHZSQAEMZHAT-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.18, ALogP 5.9, HBA 3, HBD 0, PSA 38.13, QED 0.48
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FMBLPFSVDXVCAX-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.35, ALogP 4.89, HBA 6, HBD 1, PSA 101.37, QED 0.36
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C#N)n21
InChIKey: MXCAAVRZKWSUKO-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.16, ALogP 5.46, HBA 4, HBD 0, PSA 61.92, QED 0.5
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCCC(O)C3)n21
InChIKey: CEPHCBHONKERLG-PIFIWZBESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2nnnn21
InChIKey: AYCHCVUKHOSWTG-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.13, ALogP 4.38, HBA 5, HBD 0, PSA 63.91, QED 0.59
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCCO)n21
InChIKey: OISQKZHMDXVZKJ-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 587.32, ALogP 5.13, HBA 6, HBD 1, PSA 92.5, QED 0.37
Compound (SMILES): CC(=O)OCCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: IJHCQZSIRPACKX-RUZDIDTESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 629.36, ALogP 5.71, HBA 7, HBD 0, PSA 98.57, QED 0.22
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21
InChIKey: STPAECMJMZUXFA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen 1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.34, ALogP 4.18, HBA 6, HBD 1, PSA 87.54, QED 0.48
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)CCCO)n21
InChIKey: UQFJJELMTYQZLF-JOCHJYFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 573.3, ALogP 4.74, HBA 6, HBD 1, PSA 92.5, QED 0.44
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(=O)CC3)n21
InChIKey: CYUHNCVDNNTABN-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 612.33, ALogP 4.94, HBA 6, HBD 0, PSA 92.58, QED 0.41
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(O)CC3)n21
InChIKey: AVUBMOWMBYBZOK-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant for human Lymphocyte function-associated antigen-1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 614.35, ALogP 4.73, HBA 6, HBD 1, PSA 95.74, QED 0.45
Compound (SMILES): CC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: CWQGLTCXNRXUQD-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.33, ALogP 5.32, HBA 7, HBD 0, PSA 98.57, QED 0.25
Compound (SMILES): CC(=O)NCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIKey: FMBLPFSVDXVCAX-XMMPIXPASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 614.35, ALogP 4.89, HBA 6, HBD 1, PSA 101.37, QED 0.36
Compound (SMILES): C[C@@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCNCC3)n21
InChIKey: STPAECMJMZUXFA-HSZRJFAPSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Dissociation constant against human Lymphocyte function associated antigen1 in LFA-1/ICAM-1 binding assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.34, ALogP 4.18, HBA 6, HBD 1, PSA 87.54, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccccc3)nn2n1
InChIKey: YYNPIMSTDPEJPS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.44, ALogP 5.92, HBA 6, HBD 1, PSA 68, QED 0.37
Compound (SMILES): CCC(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRGZDNHXSLVEOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.42, ALogP 4.44, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: XDVASTBBJDCVRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.53, ALogP 3.96, HBA 5, HBD 1, PSA 64.52, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: ZNTCURDIWRJLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.42, ALogP 4.23, HBA 6, HBD 1, PSA 68, QED 0.6
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1
InChIKey: NDGOAYJLMNXBRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.35, ALogP 2.81, HBA 8, HBD 1, PSA 101.02, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1
InChIKey: MUXCNTSVWVAFRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 376.48, ALogP 4.32, HBA 3, HBD 1, PSA 46.06, QED 0.65
Compound (SMILES): CCOCCOCCOc1cccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)c1C#N
InChIKey: KAWWVHKWESRAHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 515.66, ALogP 4.49, HBA 7, HBD 1, PSA 97.54, QED 0.32
Compound (SMILES): CNc1nc(-n2cc(-c3cccnc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AERVIDMZGBOLAP-PZGKNFOESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 424.42, ALogP -0.27, HBA 12, HBD 4, PSA 156.26, QED 0.34
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Effective concentration for agonistic activity towards metabotropic glutamate receptor 1 of rat expressed in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.18, ALogP 2.1, HBA 4, HBD 3, PSA 109.85, QED 0.72
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)cnn2n1
InChIKey: RBHCYWNSENRQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 363.34, ALogP 2.85, HBA 9, HBD 1, PSA 120.37, QED 0.42
Compound (SMILES): CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: VYJUQLZGTWSUBI-PHWTYJQASA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition constant against DNA polymerase alpha competitively on DNA template
Measurement: Ki = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.74, ALogP 7.91, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: UUNVLVIBWMJAMY-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.49, ALogP 3.46, HBA 4, HBD 3, PSA 95.24, QED 0.48
Compound (SMILES): Fc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: OHRNLIWSDINQNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.51, ALogP 4.22, HBA 4, HBD 1, PSA 40.73, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(O)cc4)CC3)c2c1
InChIKey: CSGIPYRFITVHEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 374.49, ALogP 3.89, HBA 4, HBD 2, PSA 66.29, QED 0.64
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(NCc4cccc(I)c4)c4ncn(C5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: LHHKPNOHZCRPQI-CUVLRLMBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 655.45, ALogP 2.52, HBA 12, HBD 4, PSA 152.6, QED 0.18
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)N(C)C)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: IZAYFWKVBBNBFP-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 556.71, ALogP 3.75, HBA 7, HBD 4, PSA 123.76, QED 0.21
Compound (SMILES): CCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: FPFITAPEARIFHY-NBSQGIEASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.6, ALogP 6.53, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1
InChIKey: LZACPHWPRDKUPK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 322.11, ALogP 3.37, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Oc1ccc2c(-c3cc(Cl)c(O)cc3O)noc2c1
InChIKey: WVZXXBYXJNDMGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 277.66, ALogP 3.27, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Cc1[nH]c([C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: WTLPGZMNWBXIHT-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.49, ALogP 3.32, HBA 4, HBD 3, PSA 95.24, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CC(C(N)=O)O5)CC3)c2c1
InChIKey: URVHPPHCKCBHLS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.55, ALogP 2.97, HBA 5, HBD 2, PSA 98.38, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C#N)cc5c4)CC3)c2c1
InChIKey: GMSXHDFLWANNPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 630 nM (pChEMBL 6.201000213623047)
Descriptors: MW 423.52, ALogP 4.8, HBA 5, HBD 1, PSA 82.99, QED 0.45
Compound (SMILES): CNc1nc(-n2cc(C(=O)NCc3ccc(Cl)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NVYOVCWFMVMAKW-BROWDQIMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.93, ALogP 0.25, HBA 12, HBD 5, PSA 172.47, QED 0.23
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: ZANNOGKZSUYAAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 400.36, ALogP 4.27, HBA 7, HBD 1, PSA 77.23, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCO5)CC3)c2c1
InChIKey: QIXJCHBQCPESEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT binding to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.53, ALogP 4.12, HBA 4, HBD 1, PSA 55.29, QED 0.63
Compound (SMILES): CCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: QPIUHLBKRNGNER-UYNVQHERSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 1812 nM (pChEMBL 5.739999771118164)
Descriptors: MW 412.66, ALogP 7.31, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccccc1
InChIKey: ZXIRUKJWLADSJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.29, ALogP 4.32, HBA 2, HBD 0, PSA 26.03, QED 0.66
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1
InChIKey: MEWPEMCLAQRYBC-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.55, ALogP 2.57, HBA 4, HBD 3, PSA 95.66, QED 0.52
Compound (SMILES): O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 348.41, ALogP 2.03, HBA 5, HBD 4, PSA 89.91, QED 0.68
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=S)c1c(F)cccc1F
InChIKey: HARCNHPDYDKMHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human CDK1/cyclin B expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate in presence of [gamma33P]ATP by topcount scintillation counting method
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 429.4, ALogP 4.47, HBA 5, HBD 1, PSA 60.39, QED 0.3
Compound (SMILES): NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: ZOTMPHLOFULIPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 3.74, HBA 4, HBD 2, PSA 74.59, QED 0.56
Compound (SMILES): O=Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: QJAPFMHRCXYIEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 419.53, ALogP 3.9, HBA 5, HBD 1, PSA 57.8, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(Nc2nccc(-c3cnn4ncccc34)n2)ccc1Cl
InChIKey: FGECJLIFPRCLCB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 390.76, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.55
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: ZGRIICNJMQCNJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 407.51, ALogP 3.79, HBA 5, HBD 2, PSA 60.96, QED 0.61
Compound (SMILES): c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: LIYXXFOSHNQSRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.31, ALogP 2.93, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1
InChIKey: FAKUMASWBXILCF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 376.48, ALogP 4.32, HBA 3, HBD 1, PSA 46.06, QED 0.65
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: VHSCWUOENVSGKM-QCGFFWLZSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.7, ALogP 7.5, HBA 2, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: UWFYSQMTEOIJJG-JMDRYLRSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of CHO-K1 cells expressing glucocorticoid receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: YSWZMAWNVCMFHO-JPYJTQIMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 577.75, ALogP 4.4, HBA 8, HBD 4, PSA 137.59, QED 0.18
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(OC)c1
InChIKey: XSJMSGALWUODPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 441.54, ALogP 4.03, HBA 5, HBD 2, PSA 102.29, QED 0.42
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4C(N)=O)CC3)c2c1
InChIKey: FQMVBOXQWIUSJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59
Compound (SMILES): CNc1nc(-n2cc(-c3ccc(Cl)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YOMQVZJICIFAEN-XAUNWSGPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.88, ALogP 0.99, HBA 11, HBD 4, PSA 143.37, QED 0.34
Compound (SMILES): CN(c1ccccc1)c1nccc(-c2cnn3ncccc23)n1
InChIKey: XYEFJKRTJUALOK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.34, ALogP 2.95, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: FIQBKQNBKDSJOA-PSNVSEBLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 676.48, ALogP 3.06, HBA 12, HBD 4, PSA 156.26, QED 0.19
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nsnc45)CC3)c2c1
InChIKey: WNFZGOUONAMKNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 416.55, ALogP 4.19, HBA 6, HBD 1, PSA 71.84, QED 0.48
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1C
InChIKey: SWRXASXLGINNHP-GMAHTHKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 418.54, ALogP 3.57, HBA 4, HBD 3, PSA 95.24, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1
InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of mouse FAAH isolated from brain homogenate using [3H-ethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta counting analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 338.41, ALogP 3.87, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): COc1cc(Nc2nccc(-c3cnn4ncccc34)n2)cc(C(F)(F)F)c1
InChIKey: GBYZMXCPDFNNOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: YPDVNNOPAKMWBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.34, ALogP 4.26, HBA 6, HBD 1, PSA 68, QED 0.58
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(N)=O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: FSYLSIDSZSXSDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates Tolbutamide (2C9)
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.58, ALogP 4.18, HBA 7, HBD 2, PSA 128.34, QED 0.4
Compound (SMILES): CCCCCCCCCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: AHBGXQDJONQGOL-QLZNFUPDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.71, ALogP 8.09, HBA 2, HBD 1, PSA 37.3, QED 0.33
Compound (SMILES): CCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: QFALEVXDVYDQBL-DVECYGJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 591.78, ALogP 4.79, HBA 8, HBD 4, PSA 137.59, QED 0.15
Compound (SMILES): CCCCCCCCS(=O)(=O)Oc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: OWMAPOPMZOIPKZ-LXFBAYGMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 647.88, ALogP 6.35, HBA 8, HBD 4, PSA 137.59, QED 0.07
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: MHWIKAADEJCYCU-ZHRRBRCNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 455.61, ALogP 4.28, HBA 5, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): FC(F)(F)c1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIKey: OIPORLPSIAFDJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.45, ALogP 5.39, HBA 8, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(=O)ccc5c4)CC3)c2c1
InChIKey: JYRQRDDPHJEJCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 426.52, ALogP 4.29, HBA 5, HBD 1, PSA 76.27, QED 0.37
Compound (SMILES): N#Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: YRSCDRTXWYUNBB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 313.32, ALogP 2.8, HBA 7, HBD 1, PSA 91.79, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: RVBOIHXTZQGXRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 333.31, ALogP 2.84, HBA 8, HBD 1, PSA 111.14, QED 0.45
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cc(C(=O)O)cc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: DXIKBSYTPKPXJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory activity against human Potassium channel HERG
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 506.56, ALogP 4.78, HBA 7, HBD 2, PSA 122.55, QED 0.39
Compound (SMILES): Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: PHZQHCMEUDDSTI-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.56, ALogP 4.29, HBA 4, HBD 3, PSA 95.24, QED 0.42
Compound (SMILES): NCc1ccc(F)c(C2CCN(C(=O)c3cccc(-c4nc(-c5cccs5)no4)c3)CC2)c1
InChIKey: YFBRXKLPGVWRRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against cytochrome P450 determined using human liver microsome upon 15 min incubation with probes substrates Tolbutamide (2C9)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.55, ALogP 5.08, HBA 6, HBD 1, PSA 85.25, QED 0.45
Compound (SMILES): CNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FSXCOMFDJBNLDD-XZHXJBAPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.44, ALogP 0.47, HBA 13, HBD 4, PSA 169.4, QED 0.29
Compound (SMILES): CCCNC(=O)c1cnn(-c2nc(NC)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: QLELJUGAIBTYHI-VGWNDNRCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 432.44, ALogP -1.19, HBA 12, HBD 5, PSA 172.47, QED 0.31
Compound (SMILES): Clc1cc(Cl)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: KIJWMPSSOUHQTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.2, ALogP 4.24, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: NMONVBAPWMEOIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 358.49, ALogP 4.18, HBA 3, HBD 1, PSA 46.06, QED 0.67
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIKey: HVDRFZFBSWKCCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 < 42 nM (pChEMBL 7.376999855041504)
Descriptors: MW 414.55, ALogP 4.51, HBA 4, HBD 1, PSA 55.29, QED 0.6
Compound (SMILES): CCCNc1nc(-n2cc(-c3ccc(OC)cc3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FQJZIIJRMRFRLT-BEBASYGKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from recombinant human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 481.51, ALogP 1.12, HBA 12, HBD 4, PSA 152.6, QED 0.29
Compound (SMILES): COc1cccc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)c1
InChIKey: PFAAZWLEKZPBLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.37, ALogP 2.95, HBA 8, HBD 1, PSA 86.46, QED 0.59
Compound (SMILES): c1ccc(Nc2nccc(-c3c(-c4ccccc4)nn4ncccc34)n2)cc1
InChIKey: UTOOHPODUPHFBL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.41, ALogP 4.6, HBA 6, HBD 1, PSA 68, QED 0.5
Compound (SMILES): CC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: WWQXGQLOFZYFCK-FVBUKCAZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 300.44, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCCCC[C@H]1C[C@@]2(C)C(CC[C@@H]2O)C2CCC3=CC(=O)CCC3=C21
InChIKey: IZUMHFDUSAWWQU-UUSGWYPSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human lymph node carcinoma of prostate (LNCaP) cell proliferation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.52, ALogP 5.36, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): Cc1onc(-c2ccc(Cl)o2)c1-c1ccccc1
InChIKey: IPAVFMUBTIUYBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against Prostaglandin G/H synthase 2 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.69, ALogP 4.56, HBA 3, HBD 0, PSA 39.17, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: WKITVSVNTNNVLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.37, ALogP 3.55, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: PHMQSKGFSDGFMK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-Glu-Ile-Leu-Ser-Arg-Arg-Pro-Ser(PO3)-Tyr-Arg-amide as substrate after 40 mins in presence of [gamma-32P]ATP by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.47, ALogP 4.38, HBA 9, HBD 1, PSA 95.69, QED 0.42
Compound (SMILES): N#Cc1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: MXKGLSUKUMBHHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 416.5, ALogP 5.07, HBA 4, HBD 1, PSA 59.2, QED 0.45
Compound (SMILES): Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: VCIUEFSUNSUNPA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 18337.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 440.44, ALogP 4.51, HBA 8, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: HAZSMOOIQWLRTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 425.96, ALogP 4.74, HBA 4, HBD 1, PSA 40.73, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1
InChIKey: JXHSVQARNSBQLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 55.29, QED 0.62
Compound (SMILES): Oc1ccc(-c2noc3cc(O)ccc23)c(O)c1
InChIKey: NBTXJDAHLMMIGY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of human Hsp90-alpha by fluorescence polarization assay
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.61
Compound (SMILES): Cc1[nH]c([C@@H]2CCCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
InChIKey: MKNJLSBSRYKNIQ-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.51, ALogP 3.71, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5[nH]c(C(N)=O)cc5c4)CC3)c2c1
InChIKey: FWBKATFCLSEGMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.55, ALogP 3.76, HBA 4, HBD 3, PSA 104.94, QED 0.38
Compound (SMILES): c1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIKey: DTDAFQBYHBDFSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 391.52, ALogP 4.08, HBA 4, HBD 1, PSA 40.73, QED 0.64
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1
InChIKey: GGTNSGOMXSGNLN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT re-uptake in rat synaptosomes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 434.52, ALogP 4.3, HBA 4, HBD 2, PSA 78.5, QED 0.43
Compound (SMILES): COc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIKey: IGMVMVBDVWUCTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Binding affinity for human cyclin-dependent kinase 4
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.34, ALogP 3.96, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: CIPDKOWUWNPALY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 388.52, ALogP 4.19, HBA 4, HBD 1, PSA 55.29, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5nsnc5c4)CC3)c2c1
InChIKey: KCOLXAMZGORQBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.55, ALogP 4.19, HBA 6, HBD 1, PSA 71.84, QED 0.48
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: WATLMDUSELNTHD-IERDGZPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 529.64, ALogP 3.75, HBA 7, HBD 5, PSA 140.75, QED 0.19
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: ATOBZBFTPJRCNY-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-1 adrenergic receptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 549.7, ALogP 3.62, HBA 8, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(Br)c(-c2ccccc2)[nH]1
InChIKey: ZOOZSJDDSQWMQP-GOTSBHOMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membranes
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 517.43, ALogP 4.74, HBA 4, HBD 3, PSA 95.24, QED 0.36
Compound (SMILES): CSc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibiting reuptake of [3H]- NE by norepinephrine transporter
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(N)=O)cc4)CC3)c2c1
InChIKey: VCIWMQRQRVRAAL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor of rat striatal membranes
Measurement: IC50 > 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 401.51, ALogP 3.28, HBA 4, HBD 2, PSA 89.15, QED 0.59