lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2Cc3c(c4ccccc4n3C)C2=O)cc1OCCN1CCCCC1.Cl
InChIKey: KSFGFOKVWCNJRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.53, ALogP 4.21, HBA 5, HBD 0, PSA 46.94, QED 0.6
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization Ca assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIKey: QBEYTQZMQMRCRI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.57, ALogP 3.74, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.Cl
InChIKey: UDGQQGZVMXRRQI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.55, ALogP 3.16, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.Cl
InChIKey: GFGGZTNVJUNZEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.58, ALogP 3.88, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: YUWFKFBORNVPBT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.54, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC.Cl
InChIKey: IQCHUSYZGUIZKW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.7, ALogP 3.1, HBA 8, HBD 3, PSA 129.34, QED 0.19
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCS(C)(=O)=O)c1)C(C)C.Cl
InChIKey: IOMKUILZWFXLOX-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.7, ALogP 2.91, HBA 7, HBD 3, PSA 127.95, QED 0.3
Compound (SMILES): CNC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: DUQJZABPSGFIAE-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.8, ALogP 3.55, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: IBRYNEICTSHNBG-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.77, ALogP 3.31, HBA 7, HBD 4, PSA 132.14, QED 0.18
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl
InChIKey: XBGRVXVRMBBHSO-UOOHXKBVSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 499.7, ALogP 4.5, HBA 6, HBD 3, PSA 106.7, QED 0.29
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: ZXGICKLYJBIUPL-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.72, ALogP 2.66, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VGRCPNFOLVMKEU-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QWERIYBRQRDOHB-LQHVCSEWSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.8, ALogP 3.65, HBA 7, HBD 3, PSA 123.35, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WZZDKHMHJBXEGY-QMYFOHRPSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.75, ALogP 3.06, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VZGGFDLVEISDJM-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.85, ALogP 3.89, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: PTHRLKMXTUTDRY-JSEXCYGQSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.69, ALogP 2.27, HBA 7, HBD 4, PSA 146.13, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: LABXUWGWRSKUQH-GONJHNKCSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.72, ALogP 2.66, HBA 7, HBD 4, PSA 146.13, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)C(N)=O.Cl
InChIKey: ZMASIJMHDUTSBZ-LLXHTMMXSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VBDBLNLJPDJVRP-VHIJBDTGSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.71, ALogP 1.63, HBA 8, HBD 5, PSA 166.36, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QFNRIHWUSXDIJV-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.21
Compound (SMILES): CNC(=O)CCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: WZHXRZSBQMXUBS-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 537.74, ALogP 2.92, HBA 7, HBD 4, PSA 132.14, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WZZDKHMHJBXEGY-QLODFSLBSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.75, ALogP 3.06, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: YQBNOHZTWLXQCD-ZLYCMTQRSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.8, ALogP 3.11, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2nn[nH]n2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: KVHXNGTXEPVYER-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.73, ALogP 2.54, HBA 9, HBD 4, PSA 157.5, QED 0.19
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC#N)C(C)C)ccc1OC.Cl
InChIKey: TYZLHSYLWCSTCW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.67, ALogP 3.45, HBA 7, HBD 3, PSA 126.83, QED 0.27
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: XDDTZGCWCZBADK-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.66, ALogP 2.02, HBA 7, HBD 4, PSA 146.13, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: UQCVHHXSRWQKGS-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.69, ALogP 2.41, HBA 7, HBD 4, PSA 146.13, QED 0.21
Compound (SMILES): CNC(=O)CCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: RVLFDKRINKJMPX-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.72, ALogP 2.67, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)NCCOC)C(C)C)ccc1OC.Cl
InChIKey: TZCYSIZXXSPJPY-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.77, ALogP 2.69, HBA 8, HBD 4, PSA 141.37, QED 0.16
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21.Cl
InChIKey: KJWIQMYKCALYDM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of Dexamethasone from human mineralocorticoid receptor by fluorescence polarization assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC.Cl
InChIKey: VNROKAIFBCKRMY-VXTLKDJFSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.69, ALogP 2.28, HBA 7, HBD 4, PSA 132.14, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)C(C)C)ccc1OC.Cl
InChIKey: QFIAIOJLMGZPPW-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 586.84, ALogP 3.75, HBA 8, HBD 3, PSA 137.18, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCS(=O)(=O)N(C)C)C(C)C)ccc1OC.Cl
InChIKey: MFGSCQIJBXNNCA-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 559.77, ALogP 2.04, HBA 8, HBD 3, PSA 140.42, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)C(C)C)ccc1OC.Cl
InChIKey: OSZNQSYIOJDNTQ-AJVBMILFSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.72, ALogP 3.78, HBA 7, HBD 3, PSA 115.93, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2c[nH]cn2)C(C)C)ccc1OC.Cl
InChIKey: CDVFDCQEKKWNMC-GTGZQSAPSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.73, ALogP 3.5, HBA 7, HBD 4, PSA 131.72, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nnn[nH]2)C(C)C)ccc1OC.Cl
InChIKey: ISXICDFXFYYDHT-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.7, ALogP 2.29, HBA 9, HBD 4, PSA 157.5, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)OC)c1)C(C)C.Cl
InChIKey: BAGMVVQVKQYDRF-VOEIEMOKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.73, ALogP 4.37, HBA 6, HBD 3, PSA 110.88, QED 0.24
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C.Cl
InChIKey: OLYJYFUQDHFAFZ-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 480.65, ALogP 3.08, HBA 7, HBD 3, PSA 120.11, QED 0.25
Compound (SMILES): COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: JDIOPVWPNWOWJA-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.82, ALogP 3.67, HBA 7, HBD 3, PSA 106.28, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QTJLVOCSSKOCET-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.82, ALogP 3.5, HBA 8, HBD 3, PSA 115.51, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C.Cl
InChIKey: CHVSTRRGRIHDQY-HIZAEGLSSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 491.72, ALogP 3.68, HBA 5, HBD 4, PSA 127.67, QED 0.28
Compound (SMILES): COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BNCWHWNBMDRWPP-LQHVCSEWSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of renin in marmoset plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.8, ALogP 3.85, HBA 6, HBD 4, PSA 136.9, QED 0.19
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)NC)c1)C(C)C.Cl
InChIKey: SJEIUFYZTHMOFB-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.66, ALogP 2.66, HBA 6, HBD 4, PSA 122.91, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C.Cl
InChIKey: DURGRZMJOZWJIO-VOEIEMOKSA-N
Target: Renin (SINGLE PROTEIN), Callithrix jacchus
UniProt: Q9TSZ1
Assay: Inhibition of marmoset plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.78, ALogP 4.2, HBA 6, HBD 3, PSA 118.72, QED 0.29
Compound (SMILES): Cl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: RZNQLFINCJHZDT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]MK-912 from adrenergic alpha2A receptor in HT29 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1.Cl
InChIKey: SZVYQDVXHONCIE-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human recombinant PDE7A by [3H]cGMP scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: BZGIIOKMFOWBDH-NWKBEHDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cl
InChIKey: VNRMGWLEPYHHBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity at PPAR gamma receptor
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1.Cl
InChIKey: LMIZKTXKVFZVCF-LMOVPXPDSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: OPEFYTUMEVROIB-LMOVPXPDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.53, ALogP 4.09, HBA 6, HBD 3, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: PVKDFUXBDJPRGU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)c1ccc(Cl)cc1.Cl
InChIKey: WVKCPLKPEHZAGR-KPVRICSOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against opioid receptor kappa of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.84, ALogP 3.48, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): Cl.c1ccc(Cn2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: YZMQXPMPGACABB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of uptake of dopamine (DA) rat brain striatum
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.46, ALogP 4.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): Br.CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-PFEQFJNWSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COC(=O)C1CN=CNC1.Cl
InChIKey: CABORNMPUYGHNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Mus musculus
UniProt: P12657
Assay: Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1 expressed in A9 L cell line in the presence of 300 uM GTP-gamma-S
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 142.16, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): CN1CCC[C@@]12CCCC[C@@H]2NC(=O)Cc1ccc(Br)cc1.Cl
InChIKey: YOLWMFRTTKVYQR-KUGOCAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding inhibition against Opioid receptor kappa 1 of guinea pig was determined using [3H]ethylketocyclazocine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.32, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIKey: VAPUWJSPUKOQCG-MCJVGQIASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of Protein kinase C beta
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 450.54, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)c1
InChIKey: UFMVGWHNIOFXFG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 406.49, ALogP 4.39, HBA 6, HBD 0, PSA 75.65, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.Cl
InChIKey: BMJXSICDMCAUOP-WPDLWGESSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.55, ALogP 5, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): Cl.Fc1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIKey: SGSGJMXCDBEXCJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 469.6, ALogP 6.21, HBA 4, HBD 0, PSA 32.51, QED 0.27
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIKey: DJZRNJPOZHXUQP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.57, ALogP 4.95, HBA 6, HBD 0, PSA 41.74, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)cc1OC.Cl
InChIKey: UJKKVMAAVAKSMA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.57, ALogP 4.51, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1.Cl
InChIKey: BZEBYZHJUBJXBK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.51, ALogP 4.4, HBA 7, HBD 0, PSA 84.88, QED 0.28
Compound (SMILES): Cl.c1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIKey: KNWGEWQPVLLLDW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 2243 nM (pChEMBL 5.650000095367432)
Descriptors: MW 451.61, ALogP 6.07, HBA 4, HBD 0, PSA 32.51, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccc([N+](=O)[O-])c3)no2)CC1.Cl
InChIKey: WSQAMBMBNVZRNJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.54, ALogP 4.79, HBA 7, HBD 0, PSA 84.88, QED 0.25
Compound (SMILES): Cl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIKey: BNTMSUGRWBICCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.49, ALogP 4.49, HBA 4, HBD 0, PSA 32.51, QED 0.58
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(OC)c(OC)c3)no2)CC1.Cl
InChIKey: CMJPGSUXCUIISZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.59, ALogP 4.9, HBA 7, HBD 0, PSA 60.2, QED 0.37
Compound (SMILES): Cl.Fc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIKey: PVCUJAINQRZLFF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 379.48, ALogP 4.63, HBA 4, HBD 0, PSA 32.51, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1OC.Cl
InChIKey: KBCQIYHAPYADEH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.54, ALogP 4.5, HBA 6, HBD 0, PSA 50.97, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4C)CC3)on2)cc1OC.Cl
InChIKey: LKVMYIFAQHFWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of the radioligand [3H]spiperone from the cloned human dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 435.57, ALogP 4.81, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its 50% inhibitory concentration against human protease enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIKey: CMEYURXQZDMCTC-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 659.37, ALogP 5.44, HBA 6, HBD 2, PSA 105.04, QED 0.23
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@H]1c3cscc3CN[C@@H]1CC2
InChIKey: TXRXFQKSNWXZKL-YLCXCWDSSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
InChIKey: GHUUBYQTCDQWRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.45, ALogP 3.16, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5.Cl
InChIKey: RBQWDCMVDQOGFO-KXUCVLAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for the binding affinity towards mu opioid receptor in rat brain homogenates using [3H]DAMGO as radioligand
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: NZCRQQCLZNUYRO-PXMMJQJFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 467.99, ALogP 6.99, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCN1CCCC(C2CCCCC2C)C1.Cl
InChIKey: KZICMDMOOBIEJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2cccc([N+](=O)[O-])c2)C1
InChIKey: BYTSJQKULCNAGK-OWVUFADGSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 6
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 309.28, ALogP 0.04, HBA 6, HBD 3, PSA 147, QED 0.51
Compound (SMILES): Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIKey: ARBPAJAPWIMTFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity was measured as selectivity for sigma 1 site over muscarinic (M2) receptor at 10 uM in rat using [3H]QN as radioligand
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 391.56, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIKey: ZPMVNZLARAEGHB-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2O)C1
InChIKey: LIMPMGWGIUKFMF-LLCUTAAJSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration required for partial agonistic activity at Metabotropic glutamate receptor 6; Partial agonist
Measurement: EC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 280.28, ALogP -0.17, HBA 5, HBD 4, PSA 124.09, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(Oc2ccccc2)cc1.I
InChIKey: QXXWMUYPVPRHHR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.37, ALogP 4.58, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity was measured as selectivity for sigma 1 site over muscarinic (M2) receptor at 10 uM in rat using [3H]QN as radioligand
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): Cl.Cl.N[C@]1(C(=O)O)C[C@H](C(=O)O)N(C(C(=O)O)c2ccccc2)C1
InChIKey: FMDWFRCTYAUEII-XIQBYQNJSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Effective concentration required for agonistic activity at Metabotropic glutamate receptor 6
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.29, ALogP -0.25, HBA 5, HBD 4, PSA 141.16, QED 0.58
Compound (SMILES): CNCCOc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21.Cl.Cl
InChIKey: ZGTGJTAHZNBYIP-IZUPTLQPSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human Inducible nitric oxide synthase
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 259.35, ALogP 2.17, HBA 4, HBD 2, PSA 59.64, QED 0.81
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCSC(=N)Nc1ccc(C2CCCCC2)cc1.I
InChIKey: KSTSEWMWKZWRJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 262.42, ALogP 4.83, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-PXMMJQJFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CNC1CC(c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21.Cl
InChIKey: KIYIJTYZUSJMJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 325.76, ALogP 5.15, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61