lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(CCCCCCC(=O)c2ccccc2)n2nc(-n3cnnc3)ccc12
InChIKey: ZPNNFNAVPNXDGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase of HIV-1 (strain RF)-infected MT-4 cells in RPMI 1640 growth medium in MTM assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.48, ALogP 3.99, HBA 7, HBD 0, PSA 77.97, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: GPXBRNIRVKHDIH-GJQPXJDTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)
Measurement: Kd = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2449.87
Compound (SMILES): CCCCC/C=C/c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: NJIKRWBGUIYKJM-OKMMTOMJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Compound was evaluated for its ability to displace specifically bound [3H]CP-55940 from a Cannabinoid receptor 2 enriched mouse spleen preparation.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.52, ALogP 5.65, HBA 3, HBD 2, PSA 49.69, QED 0.65
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ccnn1
InChIKey: UKDQKOQGYBASEO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 532.61, ALogP 3.45, HBA 10, HBD 1, PSA 119.76, QED 0.35
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCn1ncnn1
InChIKey: LQCXSHKSDRJXNC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 533.59, ALogP 2.85, HBA 11, HBD 1, PSA 132.65, QED 0.34
Compound (SMILES): CCC(C)(CC)CCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: NSRJJORETYUONF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.92, ALogP 3.64, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: UDJDPUFRRUNBES-MCHVFPSNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)
Measurement: Kd = 3122 nM (pChEMBL 5.510000228881836)
Descriptors: MW 2449.87
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1
InChIKey: JRNFYSGUKJTVJL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.54, ALogP 2.53, HBA 10, HBD 1, PSA 134.32, QED 0.41
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3cc(C#N)co3)cs2)[C@H](O)[C@@H]1O
InChIKey: ORNSGNNIYULCMK-MWENXKBWSA-N
Target: Isoleucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P41252
Assay: Inhibition of Escherichia coli isoleucyl-tRNA synthetase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 500.56, ALogP 0.19, HBA 12, HBD 4, PSA 198, QED 0.37
Compound (SMILES): O=C(c1ccc(N2CCCC2)cc1Cl)N1CCCCc2ccccc21
InChIKey: RZAKPYUKEQXJAW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Binding affinity towards rat Vasopressin V2 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.88, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: CYNHGJORJGHXEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-sulpiride from human dopamine D2 receptor expressed in HEK293 cells after 150 mins by liquid scintillation counting
Measurement: Ki > 23890 nM (pChEMBL 4.622000217437744)
Descriptors: MW 445.39, ALogP 4.81, HBA 3, HBD 2, PSA 51.37, QED 0.51
Compound (SMILES): O=C(NNc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: TZOPUQKNXNCXRM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R assessed as incorporation of p33 using [gammaP33]-ATP by microplate scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.74, ALogP 3.15, HBA 3, HBD 3, PSA 73.99, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(F)cc1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: GFNXQKRIPFSWCM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 614.21, ALogP 7.07, HBA 3, HBD 3, PSA 64.6, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: IQAOPXDQHGLJKW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 548.17, ALogP 6.49, HBA 3, HBD 3, PSA 64.6, QED 0.29
Compound (SMILES): Cc1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](NC(=O)Nc1cccc(Cl)c1)C(=O)N2CC(=O)NC(C)(C)C
InChIKey: OULXGYXKPKVJPL-ILBGXUMGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 533.07, ALogP 5.62, HBA 3, HBD 3, PSA 90.54, QED 0.4
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2o1
InChIKey: GWZLKJUHKRQBRB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1cc2ccccc2cn1
InChIKey: BJILZOKLMRTDFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.41, ALogP 4.87, HBA 4, HBD 1, PSA 48.47, QED 0.51
Compound (SMILES): O=C(NCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1cc2ccccc2o1
InChIKey: IMEOUPAOCLGQOG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for rat striatum Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.38, ALogP 5.07, HBA 4, HBD 1, PSA 48.72, QED 0.52
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCSC2)Cc2ccc(Cl)cc2)CC1
InChIKey: WKPXQIOZJNCBHS-TUXUZCGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 571.19, ALogP 4.7, HBA 5, HBD 0, PSA 64.17, QED 0.44
Compound (SMILES): CCN(C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)CC(C)C
InChIKey: JQXKDUIMUFQTCD-KSBCIKQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 420.55, ALogP 1.17, HBA 5, HBD 4, PSA 124.76, QED 0.43
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NCc2ccccc2F)Cc2ccc(Cl)cc2)CC1
InChIKey: BHPIELNHPBSWKO-AZKKKJBWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 607.17, ALogP 5.62, HBA 4, HBD 1, PSA 72.96, QED 0.31
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NCc2ccccn2)Cc2ccc(Cl)cc2)CC1
InChIKey: MQDWNUOFEDWNSO-WKDCXCOVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 590.17, ALogP 4.88, HBA 5, HBD 1, PSA 85.85, QED 0.34
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)Cc2ccc(Cl)cc2)CC1
InChIKey: LSVNIRVJUYVQEQ-BTMGADRYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular level of cAMP in cells expressing the melanocortin 4 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.28, ALogP 5.25, HBA 6, HBD 0, PSA 93.71, QED 0.36
Compound (SMILES): CCc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2c1ccccc1
InChIKey: FVTWFHUCJJXREC-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 547.1, ALogP 5.88, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): O=C1c2ccccc2-c2nnc(C(F)(F)F)cc21
InChIKey: XPRJVQZVODKZMT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.18, ALogP 2.71, HBA 3, HBD 0, PSA 42.85, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YGFUILXJHYIEQF-ODEHXSTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 657.73, ALogP -1.2, HBA 9, HBD 10, PSA 261.31, QED 0.1
Compound (SMILES): O=C(O)CCc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: ZJWQRJDNLSSQHZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1ccc(-c2ccccc2OCc2ccccc2)s1
InChIKey: ASVCOSIDAVCXKO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: XYFFWTYOFPSZRM-TWNAANEASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human recombinant HSP90
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 545.63, ALogP 1.72, HBA 9, HBD 4, PSA 180.27, QED 0.3
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: OWMOPGNTGWYVRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 454.57, ALogP 5.19, HBA 4, HBD 3, PSA 88.39, QED 0.46
Compound (SMILES): O=C(Nc1cc(F)ccc1F)Nc1ccccc1C(O)CN1CCC(Cc2ccccc2)CC1
InChIKey: XINIMAZPUMKJHH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.54, ALogP 5.6, HBA 3, HBD 3, PSA 64.6, QED 0.43
Compound (SMILES): Cc1cc2c(nn1)-c1ccccc1C2=O
InChIKey: STADVKHJCBJICA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 196.21, ALogP 2, HBA 3, HBD 0, PSA 42.85, QED 0.55
Compound (SMILES): O=C(O)CCCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: LBBIICCAWUTPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 422.52, ALogP 7.01, HBA 2, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CC(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: BKEFXMVWRHAVTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 534.14, ALogP 6.1, HBA 3, HBD 3, PSA 64.6, QED 0.29
Compound (SMILES): CNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: QBRASFHWGCVFTA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 506.09, ALogP 5.32, HBA 3, HBD 3, PSA 64.6, QED 0.37
Compound (SMILES): O=C(O)CCc1ccccc1-c1cc(-c2ccccc2OCc2ccccc2)cs1
InChIKey: CRYKVNWLVHWHOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.53, ALogP 6.68, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2c(Cl)cccc2Cl)c1
InChIKey: KBFGHQGPIMECQN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 477.39, ALogP 7.92, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: PXKUWXKCLMVULX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 459.59, ALogP 5.33, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)N4CCCCC4)c3)c(Cl)c2)c(=O)[nH]1
InChIKey: PPCQNFDLMDWTFL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 0.05623 nM (pChEMBL 10.25)
Descriptors: MW 513.36, ALogP 2.9, HBA 8, HBD 2, PSA 134.59, QED 0.54
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HMWYFBZWNFUGKI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.91, ALogP 1.4, HBA 9, HBD 2, PSA 143.82, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2CCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: RAAYIXGRKXEPIO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 443.59, ALogP 5.84, HBA 3, HBD 2, PSA 53.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(=O)c1c(NCCN(C)C)ccc3ncn2c31
InChIKey: NJTQMNXHSDDMHX-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry in the presence of 2 uM BSA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 336.4, ALogP 2.42, HBA 6, HBD 1, PSA 58.87, QED 0.57
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: HOSIRHWCFKBJCG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 439.56, ALogP 5.66, HBA 3, HBD 3, PSA 73.05, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IWXGUKFSFRGFJT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.56, ALogP 5.79, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: HRNYMDIFVOGJRO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.52, ALogP 2.21, HBA 8, HBD 2, PSA 134.59, QED 0.58
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1
InChIKey: RBEMHPHCMAQKRV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki > 97000 nM (pChEMBL 4.013000011444092)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2COc2ccccc2)c1
InChIKey: GKQODGVXWSWQQH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2)c1
InChIKey: UFXYBZCEZHXISE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.37, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)NS(=O)(=O)c1cccs1
InChIKey: CPNNNLVYEXESBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 553.71, ALogP 7.1, HBA 5, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): CCN(C(C)=O)C(C)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)NC2CCC2)Cc2ccc(Cl)cc2)CC1
InChIKey: PIOINJDBOJEISJ-TUXUZCGSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Inhibitory activity against mouse melanocortin 1 receptor
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 553.15, ALogP 4.84, HBA 4, HBD 1, PSA 72.96, QED 0.46
Compound (SMILES): CC1(NC(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(Cl)c3)C[C@H](c3ccccc3)c3ccccc32)CCCCC1
InChIKey: RKKAWDULAQHRCY-KAYWLYCHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 559.11, ALogP 6.24, HBA 3, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: RCGRXJAFIJOAFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 424.55, ALogP 5.66, HBA 3, HBD 2, PSA 68.16, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)Nc2ccccc2CN2CCC(Cc3ccccc3)CC2)c1
InChIKey: QTOZBBZMQKESRV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 429.56, ALogP 5.79, HBA 3, HBD 2, PSA 53.6, QED 0.5
Compound (SMILES): CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23
InChIKey: CAHBHXJBZIGLGG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.45, ALogP 3.21, HBA 6, HBD 2, PSA 69.87, QED 0.51
Compound (SMILES): CC(=O)c1ccc(OCCc2c[nH]cn2)cc1
InChIKey: CLRUWYMFKYLRLG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of [125I]iodoproxyfan binding to human histamine H3 receptor of CHO-K1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: DVTKMMOXUSPMJV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 636.16, ALogP 8.23, HBA 3, HBD 3, PSA 64.6, QED 0.16
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: CUNDRHORZHFPLY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 350.42, ALogP 2.9, HBA 6, HBD 2, PSA 69.87, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)cc1
InChIKey: UXSCCYZDWXCQRW-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 1143 nM (pChEMBL 5.940000057220459)
Descriptors: MW 498.63, ALogP 4.97, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): Cc1nc2ccc(NCCN(C)C)c3c(=O)c4cc(O)ccc4n1c23
InChIKey: RWGHRNQPAMSGPF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.4, ALogP 2.43, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIKey: QKYXFJYABODRFA-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 2.12, HBA 6, HBD 2, PSA 69.87, QED 0.56
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CC2CCC1C2
InChIKey: GVQXXGAXPNKSFA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 489.32, ALogP 3.35, HBA 7, HBD 2, PSA 117.52, QED 0.58
Compound (SMILES): O=C(Nc1cc(F)ccc1F)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: BGGVTZNDSREPFI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.52, ALogP 6.06, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: KVVQZNYWGJXWPG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.54, ALogP 5.79, HBA 2, HBD 2, PSA 44.37, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: WBKAFJHGIOLOIL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 413.56, ALogP 5.46, HBA 2, HBD 2, PSA 44.37, QED 0.54
Compound (SMILES): O=C(NCCCO)Nc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: OXWRFVHWXRBUFE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.52, ALogP 3.65, HBA 3, HBD 3, PSA 64.6, QED 0.61
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1ccncc1
InChIKey: FMFBRILFYGRZPB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 569.15, ALogP 6.61, HBA 4, HBD 3, PSA 77.49, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: SIIDHHZTVIEQJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 (long) by [3H]- spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.51, ALogP 3.77, HBA 5, HBD 1, PSA 57.95, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PWCNFAODFZLYFO-PDZRYRBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 657.77, ALogP -0.32, HBA 9, HBD 8, PSA 231.62, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PNBNSLOJUXPNIY-PWRRRBSQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: COMSUSZOOWOYPV-PTKQQPMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 658.75, ALogP -1.51, HBA 10, HBD 10, PSA 252.44, QED 0.08
Compound (SMILES): CC1(C)C2CCC(NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)C1C2
InChIKey: VLJGQKSFQGNOAP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibitory activity against [125I]T3 binding to human TRbeta1 receptor
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 531.4, ALogP 4.28, HBA 7, HBD 3, PSA 126.31, QED 0.45
Compound (SMILES): CC(CC(=O)O)c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: XBHVHPVSZSYEAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.55, ALogP 7.24, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: FKPAJUQFRVINHR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 563.19, ALogP 5.25, HBA 4, HBD 3, PSA 67.84, QED 0.28
Compound (SMILES): COC(=O)N1CCC(NC(=O)NCC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1
InChIKey: QNHKVEUPGHSYFU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 633.23, ALogP 5.92, HBA 5, HBD 3, PSA 94.14, QED 0.26
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LLJUTRQUTPARKU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 665.32, ALogP 7.35, HBA 4, HBD 3, PSA 67.84, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C[C@H](c2ccccc2)c2ccccc21
InChIKey: FAQSZDGODZYSIN-DNQXCXABSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 519.05, ALogP 5.31, HBA 3, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): CC(Cc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: LQHOQNMRXOSDNF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.55, ALogP 6.92, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): O=C(O)Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: AMSJJJTTZPVHKS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.47, ALogP 6.23, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)CCc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: QVBIPKPYYKRQAH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.5, ALogP 6.62, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): N#CN/C(=N\c1ccc(I)cc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: IUJQODUZUHFDRG-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 526.38, ALogP 3.72, HBA 5, HBD 4, PSA 105.36, QED 0.09
Compound (SMILES): N#CN/C(=N\c1cccc(I)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DFKRMZGQHYWCSN-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.38, ALogP 3.72, HBA 5, HBD 4, PSA 105.36, QED 0.09
Compound (SMILES): N#CN/C(=N\c1cc(Cl)cc(Cl)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: SCPWXWVQKKHCDG-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.38, ALogP 4.42, HBA 5, HBD 4, PSA 105.36, QED 0.13
Compound (SMILES): N#CN/C(=N\c1cccc(F)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: BOHFHHWJKIJTBC-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 418.48, ALogP 3.26, HBA 5, HBD 4, PSA 105.36, QED 0.15
Compound (SMILES): O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCOCC1
InChIKey: ZOLMNZVRDNSSAX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.28, ALogP 2.2, HBA 8, HBD 2, PSA 126.75, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: CLMCTKVZMVJCQP-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.61, ALogP 5.4, HBA 4, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): O=C(NCCN1CCCCC1)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XAWMVBRRSKLCED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 603.25, ALogP 6.18, HBA 4, HBD 3, PSA 67.84, QED 0.23
Compound (SMILES): O=C(NCCCCO)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIKey: XKODNICTPMTYQO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 564.17, ALogP 5.46, HBA 4, HBD 4, PSA 84.83, QED 0.21
Compound (SMILES): CC(Cc1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1)C(=O)O
InChIKey: BWEWSCNBSSRZNC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.52, ALogP 6.86, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): COc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)c3ccccc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: XNUGDRMOEPOBFR-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 514.63, ALogP 4.67, HBA 4, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](NC(=O)Nc3cccc(Cl)c3)C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1
InChIKey: SJDGAPPCMGPKLY-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 547.1, ALogP 5.93, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C(C)C
InChIKey: JMFXHOKUYGTFJU-FGZHOGPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 499.06, ALogP 5.23, HBA 3, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2Cc1ccccc1
InChIKey: JRJCWLXVVQJGDP-BKMJKUGQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.1, ALogP 5.82, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1ccc(Cl)c(Cl)c1
InChIKey: ZREIGNXVVJUIGY-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.15, ALogP 4.76, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(Cl)c1)C[C@@H]2C1CCCCC1
InChIKey: WSTOKXRJTCQBGW-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 539.12, ALogP 6.15, HBA 3, HBD 3, PSA 90.54, QED 0.43
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: SHXKWDFUPJBYSD-PULAQXAZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): O=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1
InChIKey: FHQODQOFYNUYNU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 346.43, ALogP 5.14, HBA 2, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](C2CCCCC2)c2ccccc21
InChIKey: TVNLSGMCRJXNND-RPWUZVMVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.09, ALogP 5.85, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): N#CN/C(=N\c1cccc(Oc2ccccc2)c1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: XKSJIETUBPNSHE-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.58, ALogP 4.91, HBA 6, HBD 4, PSA 114.59, QED 0.08
Compound (SMILES): O=C(NC1CCC1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIKey: JELUGDNGORLMQT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of human thyroid hormone receptor beta 1
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 463.28, ALogP 3.01, HBA 7, HBD 3, PSA 126.31, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: KSPMUEPUBHARAV-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): O=C(O)CNc1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: SBHIZPSBNTTYFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.51, ALogP 6.16, HBA 4, HBD 2, PSA 58.56, QED 0.36
Compound (SMILES): O=C(O)C1CC1c1ccccc1-c1csc(-c2ccccc2OCc2ccccc2)c1
InChIKey: DCYHRPUPJCRAGG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 426.54, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: MGYIJWWTPAFZPM-HRPSIEBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Affinity against Neuropeptide Y2 receptor on SK-N-BE2 human neuroblastoma cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 4239.69
Compound (SMILES): O=C(O)/C=C/c1ccccc1-c1cccc(-c2ccccc2OCc2ccccc2)c1
InChIKey: GRUALMGQQAUCDN-ISLYRVAYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Affinity at human Prostanoid EP2 receptor in the human embryonic kidney (HEK) 293 cell line.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.48, ALogP 6.7, HBA 2, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](C2CCCCC2)c2ccccc21
InChIKey: TVNLSGMCRJXNND-DNQXCXABSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.09, ALogP 5.85, HBA 3, HBD 3, PSA 90.54, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H](c2cccc(Cl)c2)c2ccccc21
InChIKey: QWOAONQRBDJQTC-DNQXCXABSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding affinity for the cholecystokinin type A receptor in guinea pig pancreas assayed using [125I]BH-CCK-8 as radioligand
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 553.49, ALogP 5.97, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1)Nc1cc(F)ccc1F
InChIKey: ISVKGDHOGUJFME-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 604.14, ALogP 7.49, HBA 3, HBD 3, PSA 64.6, QED 0.18
Compound (SMILES): N#CN/C(=N\c1cccc2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: ZATHFADCCIHSFX-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for human Beta-1 adrenergic receptor using [125I]iodocyanopindolol as radioligand in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.55, ALogP 4.27, HBA 5, HBD 4, PSA 105.36, QED 0.11
Compound (SMILES): c1ccc(CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: USWWVZJEOYCMQL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 265.4, ALogP 4.14, HBA 1, HBD 0, PSA 3.24, QED 0.8