lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCC[C@H]1C#N
InChIKey: MXPSDAWSHGXASH-DVRYWGNFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 223.32, ALogP 1.26, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4ccnc(N)c4c3)C2=O)c1
InChIKey: QFBVQLZAJMRFGO-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.51, ALogP 1.18, HBA 6, HBD 4, PSA 155.26, QED 0.33
Compound (SMILES): N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cccnc4c3)C2=O)c1
InChIKey: YFLTUWNFFLMGOV-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against serine protease Coagulation factor X
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 423.5, ALogP 1.6, HBA 5, HBD 3, PSA 129.24, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: WNJMESXYCKJYEA-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.64, ALogP 4.97, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1
InChIKey: HGMJFOKLROAGEN-JMIUGGIZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.44, ALogP 4.73, HBA 4, HBD 1, PSA 53.25, QED 0.66
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N
InChIKey: FYSOOPQBBYQVJU-JOCHJYFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.47, ALogP 5.16, HBA 6, HBD 1, PSA 98.01, QED 0.49
Compound (SMILES): Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2ccncc2)ccc1C#N
InChIKey: DWRDDFDMTNOIAR-JOCHJYFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.45, ALogP 4.83, HBA 5, HBD 1, PSA 92.44, QED 0.55
Compound (SMILES): Cn1c(O)nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: HSFXVQCNUWBPQI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 1529 nM (pChEMBL 5.820000171661377)
Descriptors: MW 269.26, ALogP 2.85, HBA 5, HBD 1, PSA 81.19, QED 0.57
Compound (SMILES): NC(=O)c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1
InChIKey: OCXWMIZAVHITQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from human erythrocytes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 363.46, ALogP 3.77, HBA 4, HBD 1, PSA 72.36, QED 0.72
Compound (SMILES): CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cc(F)cc1C3O
InChIKey: TVLDOKOBXPYHMO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 313.35, ALogP 4.63, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC
InChIKey: QTGIAADRBBLJGA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.38, ALogP 2.17, HBA 5, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccc(F)cc32)cc1)c1ccccc1-c1ccccc1
InChIKey: RNTYTRGYGHSHPI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.66, ALogP 6.32, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccc(O)cc3)[C@H](O)[C@@]2(C)O1
InChIKey: RLAXBRLFWGMJNW-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCc3ccccc3)[C@H](O)[C@@]2(C)O1
InChIKey: LNJZALXQAMTQJQ-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.65, ALogP 2.93, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): Fc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)c1
InChIKey: UAASWCCHNDDVQA-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.6, ALogP 5.92, HBA 2, HBD 0, PSA 6.48, QED 0.48
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)C(N)C1CCCCC1
InChIKey: UXXRIPBYXVPMBC-NFJWQWPMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 253.37, ALogP 1.32, HBA 4, HBD 1, PSA 70.12, QED 0.81
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CSCCC1C#N
InChIKey: NMZWRTSAOXUWBU-RTBKNWGFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.36, ALogP 1.17, HBA 4, HBD 1, PSA 70.12, QED 0.81
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCC[C@@]1(C)C#N
InChIKey: FPVLYHRLWKMPCD-CIZBPJNJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 223.32, ALogP 1.26, HBA 3, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): CCOC(=O)C(=O)C=C/C(SC)=C(\O)c1ccccc1
InChIKey: SYGFTVZARGFKTC-VHXBIDQPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.36, ALogP 2.96, HBA 5, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CCOC(=O)C(=O)C=C/C(Sc1ccccc1)=C(\O)c1ccccc1
InChIKey: DEXLVKLOWBZTRU-YAJSPNASSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-Lipoxygenase in rat by Peritoneal 5-lipoxygenase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.43, ALogP 4.39, HBA 5, HBD 1, PSA 63.6, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccc(O)cc1
InChIKey: RBGGTALNYXHLAK-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): CC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LSAOZCAKUIANSQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.21, ALogP 0.31, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
InChIKey: BHIAIPWSVYSKJS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of beta-1 adrenoceptor (unknown origin)
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 371.55, ALogP 2.81, HBA 7, HBD 3, PSA 88.24, QED 0.65
Compound (SMILES): COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChIKey: BBFQZRXNYIEMAW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.28, ALogP 3.34, HBA 6, HBD 1, PSA 108.13, QED 0.44
Compound (SMILES): Cc1cc2c(cc1O)O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: BZIPUTIRZYCJEH-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N
InChIKey: NVFXPOLAOQFLQA-ASODMVGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 259.33, ALogP -0.53, HBA 5, HBD 1, PSA 104.26, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: RXAGYENDHOXBOY-OYKVQYDMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 367.45, ALogP 1.32, HBA 4, HBD 3, PSA 109.65, QED 0.76
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: BDRYZFQEQMEVEZ-IGYGKHONSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.74, ALogP 5.93, HBA 4, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(C[C@H]2CN(C(=O)c3cccc4ccccc34)C[C@@H]2c2ccccc2)CC1
InChIKey: NRTDAVJLOWCOMF-MFACQUFMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.75, ALogP 6.82, HBA 4, HBD 0, PSA 53.09, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3cccc(Cl)c32)cc1)c1ccccc1-c1ccccc1
InChIKey: SWFWMZCZWMQLGN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): Oc1nc2ccc(-c3cccc(Cl)c3)cc2n1Cc1ccccc1
InChIKey: HMLVMHDKNACECO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.81, ALogP 5.11, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CCn1c(O)nc2ccc(-c3cccc(Cl)c3)cc21
InChIKey: VYFHSRZBQXZWMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibitory concentration against progesterone induced PRE-luciferase activity in CV-cells
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 272.74, ALogP 4.08, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CCCN1CCC2=C(CCc3sc(N)nc32)C1
InChIKey: IGLLADILKYAPBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 3428 nM (pChEMBL 5.460000038146973)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCCN1CCC2=C(C1)c1nc(N)sc1CC2
InChIKey: MMQVSXNDUIHJLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 15550 nM (pChEMBL 4.809999942779541)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): NC(=O)OCC(COC(N)=O)c1ccccc1
InChIKey: WKGXYQFOCVYPAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.24, ALogP 0.96, HBA 4, HBD 2, PSA 104.64, QED 0.8
Compound (SMILES): CCN1C(=O)NC(c2ccccc2)C1=O
InChIKey: SZQIFWWUIBRPBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.23, ALogP 1.3, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: FEXQCCZGFPBLFT-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.6, ALogP 1.21, HBA 9, HBD 4, PSA 157.41, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccc(F)c(F)c32)cc1)c1ccccc1-c1ccccc1
InChIKey: DDWRLDUTICBYLK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.65, ALogP 6.46, HBA 4, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(O)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: URLLDRDPXYLMTI-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.6, ALogP 5.64, HBA 7, HBD 3, PSA 82.39, QED 0.42
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(Cl)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: RSGSDAZRNVPOTK-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)C(=O)N(C)C)Sc1ccccc1
InChIKey: ZXQUXVVVJPWAQS-IJCJRERBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.4, ALogP 2.76, HBA 5, HBD 1, PSA 66.84, QED 0.27
Compound (SMILES): CCOC(=O)C(=O)C=C/C(C(=O)c1ccccc1)=C(\O)OCC
InChIKey: YWDKZFYCWMENOP-VPDTVVQJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.32, ALogP 2.36, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCOC(=O)C(=O)C=C/C(=C(\O)OCC)c1ccccc1
InChIKey: ZVTIRRXCMNGXKU-SSPOJFPTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.31, ALogP 2.64, HBA 5, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): Clc1ccccc1[C@H]1CN(Cc2ccccc2)C[C@@H]1CN1CCC(c2ccccc2)CC1
InChIKey: AIBUJZOURZLWNC-XCZPVHLTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.05, ALogP 6.44, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OCC(F)(F)F)c2)C1
InChIKey: RMFLBNXQMNGIHR-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 301.35, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: YZZPBYXZHVCXOL-IZLXSDGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.63, ALogP 6.24, HBA 6, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OC)c2)C1
InChIKey: IOENUXNLWXMOQG-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCCCC3)cc1)[C@H](c1ccc(O)cc1)S2
InChIKey: ZWNVQZODHBWMRE-PXJZQJOASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 491.65, ALogP 6.49, HBA 6, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): Cc1ccccc1/C(=C\c1cc(OCc2ccsc2)ccc1C#N)CO
InChIKey: CZTBQQKBWRVYAX-JMIUGGIZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.47, ALogP 5.04, HBA 4, HBD 1, PSA 53.25, QED 0.63
Compound (SMILES): c1ccc(CN2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3cccc(-c4ccccc4)c3)C2)cc1
InChIKey: NGHZITOYYPOZLV-OIDHKYIRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.7, ALogP 7.45, HBA 2, HBD 0, PSA 6.48, QED 0.27
Compound (SMILES): Brc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)c1
InChIKey: DGPUZKDKMFOLFB-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.5, ALogP 6.54, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCCN1CCC=C2c3nc(N)sc3CCC21
InChIKey: VOPHHPYKMCJUCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 249.38, ALogP 2.54, HBA 4, HBD 1, PSA 42.15, QED 0.88
Compound (SMILES): CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: OPZKYIOCNPKDBN-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 214.31, ALogP 2.76, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: AWEQLLOTRXAUBW-UAHSCVOVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 524.66, ALogP 1.82, HBA 9, HBD 3, PSA 134.63, QED 0.35
Compound (SMILES): CNc1ccc(-c2nc3ccc(OC)cc3s2)cc1
InChIKey: ZTKDUAATMRBDMG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 270.36, ALogP 4.01, HBA 4, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
InChIKey: VFZUGYPXLGNLTO-SXOMAYOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 513.72, ALogP 5.06, HBA 4, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(F)cc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YHHMXCKYOBTMCT-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(Cl)c(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LGFFULDKAUEYEY-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): Clc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)cc1
InChIKey: CLVOVQDWCOTBAC-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.05, ALogP 6.44, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): Clc1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)c1
InChIKey: LLRZXEPSNACQNM-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.05, ALogP 6.44, HBA 2, HBD 0, PSA 6.48, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(C#N)cc3s2)cc1
InChIKey: SJCKDOWFGOGOBH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 279.37, ALogP 3.9, HBA 4, HBD 0, PSA 39.92, QED 0.71
Compound (SMILES): CNc1ccc(-c2nc3ccc(C#N)cc3s2)cc1
InChIKey: XEUSQSOUNJDUPX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 265.34, ALogP 3.88, HBA 4, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
InChIKey: MTMJNDVMYUCIMK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 251.31, ALogP 3.42, HBA 4, HBD 1, PSA 62.7, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1cccc(O)c1
InChIKey: OTKFAFBRGOLBSY-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 554.05, ALogP 5.83, HBA 5, HBD 2, PSA 82.11, QED 0.33
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: TXYRCYTZTKAKKO-JTOWCYLCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.65, ALogP 2.63, HBA 8, HBD 5, PSA 145.55, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: WDXCWXZECJHKRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 270.36, ALogP 3.73, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: ZQAQXZBSGZUUNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 256.33, ALogP 3.71, HBA 4, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: GCRDVRAWSOROCY-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 482.62, ALogP 1.24, HBA 8, HBD 4, PSA 128.56, QED 0.43
Compound (SMILES): CN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIKey: WTTCSLJBJDWDOC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 200.28, ALogP 2.37, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#Cc1cccc([C@@H]2CCCNC2)c1
InChIKey: RDRGDNFLGKTNOF-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 186.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.82, QED 0.73
Compound (SMILES): CNc1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIKey: LXLPEJYMUUWZGT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 319.23, ALogP 4.77, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: ZERKHSLFSIYYHD-UAHSCVOVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 509.64, ALogP 2.91, HBA 8, HBD 3, PSA 131.39, QED 0.38
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)C(=O)O)Sc1ccccc1
InChIKey: AFPTXJKTRZZMON-VRNZHRFBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.33, ALogP 2.75, HBA 5, HBD 2, PSA 83.83, QED 0.26
Compound (SMILES): O=C(O)C[C@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ZKISXIXLRWGPKA-SVBPBHIXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.66, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(C)=O)c2)C1
InChIKey: BBRKEERFZOYHTK-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 245.37, ALogP 3.48, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C(=O)OC)c2)C1
InChIKey: ZWNHEPFDYRKYSD-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 261.36, ALogP 3.06, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1
InChIKey: AHSLTJCTFBJCMT-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 297.42, ALogP 2.61, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIKey: WZRRXNJALRCBNH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 305.2, ALogP 4.31, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: JZKCJWMNZKVUJL-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 467.6, ALogP 2.34, HBA 7, HBD 4, PSA 125.32, QED 0.47
Compound (SMILES): Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
InChIKey: KYQOWAHXMWGEJG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIKey: POFIKJKJPDPHTI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 284.38, ALogP 4.04, HBA 4, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CCCCc1nn(-c2cc(Cl)ccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ARZDRYRJWHQZNJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 547.45, ALogP 6.66, HBA 6, HBD 2, PSA 109.58, QED 0.21
Compound (SMILES): CN1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: JNWFHCVDXXIENW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]-BRL 43694 from 5-HT3 receptor in rat cortex membrane incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 266.35, ALogP 2.24, HBA 4, HBD 0, PSA 23.78, QED 0.67
Compound (SMILES): CNc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: GGFYWXBSNMOKOK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 254.36, ALogP 4.31, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: HYKGLCSXVAAXNC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 254.36, ALogP 4.03, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CCOC(=O)C(=O)C=C/C=C(\O)OCC
InChIKey: WKFMLYXUJCVEGR-VFEDGGCQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in rat (peritoneal assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 214.22, ALogP 1.11, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): CCOC(=O)c1ccc(Sc2ccccc2)c(=O)o1
InChIKey: QAZYGANMNJMAAL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.31, ALogP 2.97, HBA 5, HBD 0, PSA 56.51, QED 0.8
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC(C)(C)C)[C@H](O)[C@@]2(C)O1
InChIKey: GMBIXEFMUOPBLX-RTMXFVLSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 495.66, ALogP 3.12, HBA 7, HBD 4, PSA 125.32, QED 0.44
Compound (SMILES): CCO/C(O)=C(/C=CC=O)Sc1ccccc1
InChIKey: DEKPHXXKFKDTHL-VQFFRSIASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 250.32, ALogP 3.3, HBA 4, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CC(c1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: DFZGSDFUPNOHRU-ZWBSKDEBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.63, ALogP 6.34, HBA 2, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: SGRYPYWGNKJSDL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 298.3, ALogP 2.75, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): C=CCNC(=O)O[C@H]1[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)[C@H]1O
InChIKey: QLLTXTUYNDJZEM-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 451.56, ALogP 1.87, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN(C)C)[C@@]2(C)O1
InChIKey: JIXWXTSXGZSJQW-OCJTYSPUSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.62, ALogP 1.24, HBA 8, HBD 4, PSA 128.56, QED 0.43
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3Cl)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: QRDLPLOFYAWIKS-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc21
InChIKey: RPMPNSIAJLJJTG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.35, ALogP 4.87, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CCSC(=CC=C(O)C(=O)O)C(=O)O
InChIKey: NFGBNLNHIGSZOH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 218.23, ALogP 1.23, HBA 4, HBD 3, PSA 94.83, QED 0.36
Compound (SMILES): O=C(c1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: CGHMTSVQIAJUTD-WUFINQPMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 424.59, ALogP 5.42, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCC3CCCCC3)[C@H](O)[C@@]2(C)O1
InChIKey: RDUBCQLWDMGTNG-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 507.67, ALogP 3.26, HBA 7, HBD 4, PSA 125.32, QED 0.43
Compound (SMILES): CCO/C(O)=C(/C=CC(=O)c1ccccc1)Sc1ccccc1
InChIKey: UFNHQXDQGHGRGP-HEDRWXFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.42, ALogP 4.98, HBA 4, HBD 1, PSA 46.53, QED 0.26
Compound (SMILES): CCOC(=O)C(=CC=C(SC)C(=O)c1ccccc1)N(C)C
InChIKey: RSJVBANROGGYRD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.43, ALogP 3.12, HBA 5, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): C#CCN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)Cc1ccc2ccnc(O)c2c1
InChIKey: ZFHXKQTVJQOCPS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Compound was evaluated for the inhibition of human Thymidylate Synthase
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 475.5, ALogP 2.62, HBA 6, HBD 4, PSA 140.06, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
InChIKey: KEECCEWTUVWFCV-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.37, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): C=CCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: JNAGEIMWCSOQKU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki > 172 nM (pChEMBL 6.763999938964844)
Descriptors: MW 361.39, ALogP 3.21, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): CCCN1CCC2c3cccc(OS(=O)(=O)C(F)(F)F)c3CCC21
InChIKey: ASMVKSNPCVNVFO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 363.4, ALogP 3.43, HBA 4, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(C=O)c2)C1
InChIKey: UQOWIEJFNPPPBP-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 231.34, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCC)[C@H](O)[C@@]2(C)O1
InChIKey: MFZGSDFJDLJWIE-PNUNPAGSSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.58, ALogP 2.09, HBA 7, HBD 4, PSA 125.32, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC3CSCCN3Cc3ccccc32)c(O)c1)c1ccccc1-c1ccccc1
InChIKey: NFFXHMGFNMFNEE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.67, ALogP 5.89, HBA 5, HBD 2, PSA 72.88, QED 0.34
Compound (SMILES): CCNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIKey: GXYLLTHBINHTRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit the phosphorylation of a 14-residue fragment of phospholipase C gamma 1 by Epidermal growth factor receptor from A431 cell vesicles
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.23, ALogP 4.57, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): Oc1ccc([C@@H]2Sc3c(ccc(O)c3F)O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YDQNHZBACNWIHI-FTJBHMTQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)C1
InChIKey: HFJQAHIKNXSVRM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors using [3H]spiperone as radioligand in rats.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 373.52, ALogP 4.35, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)c(Cl)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DPJBFJCLAIXZQN-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 498.04, ALogP 6.58, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCOC(=O)C(=O)C=C/C(O)=C(\O)OCC
InChIKey: FTAHAFIQBUCHSX-YCGXEMNDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.22, ALogP 1, HBA 6, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)c(F)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: BLAFSGUDLGHJCN-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from full length human estrogen receptor alpha
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 481.59, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCc3ccccn3)[C@@]2(C)O1
InChIKey: KJWSWKJCUSIMQL-FCTGTBMNSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.64, ALogP 2.32, HBA 8, HBD 4, PSA 138.21, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)N1C[C@H](CN2CCC(c3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: COMVHBCGMOXRMN-XTEPFMGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 439.6, ALogP 5.81, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: MNIPYSSQXLZQLJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 354.19, ALogP 3.91, HBA 4, HBD 2, PSA 75.63, QED 0.77