lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nc(=O)n(CCn2c(=O)c(C)cn(C3CC(N=[N+]=[N-])C(CO)O3)c2=O)cc1C
InChIKey: PZKNTWRKPOIYQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 433.43, ALogP -0.15, HBA 11, HBD 1, PSA 166.34, QED 0.36
Compound (SMILES): O=C(O)[C@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-PWNYCUMCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CCc1csc(Sc2cc3c(cc2NS(C)(=O)=O)COC3=O)n1
InChIKey: FVASPVMUIHTHCA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 2.9, HBA 7, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)cc3)c3cncn3C)c(-c3cccc(Cl)c3)cc2C#N)CC1
InChIKey: KFYACKONMAAENB-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 538.06, ALogP 4.94, HBA 8, HBD 0, PSA 94, QED 0.33
Compound (SMILES): COCCC1C(=O)NN(c2ccccc2)C1(C)C
InChIKey: YIJHPDAARSRNLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 248.33, ALogP 1.97, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): COCCC1C(=O)NN(c2ccccc2)C1C
InChIKey: UUUUAPAAJAPXRS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 234.3, ALogP 1.58, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C1NN(c2ccccc2)CC1Cc1cccs1
InChIKey: CHPXCBUSISLBJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 258.35, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CNC(=O)OCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NCC(C)(C)C2
InChIKey: LWZILCZADBISCL-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 645.82, ALogP 4.63, HBA 8, HBD 3, PSA 129.73, QED 0.29
Compound (SMILES): CC1(C)CNc2c(cc(CCCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: SJTBSZYWADRDOV-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 644.84, ALogP 5.19, HBA 7, HBD 3, PSA 128.7, QED 0.25
Compound (SMILES): CC1(C)CNc2c(cc(CCC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: RQWZWLHGJREPLG-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 630.81, ALogP 4.8, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): CC1(C)CNc2c(cc(CC(=O)O)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: AKTWEWVDTIAMIV-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.78, ALogP 4.41, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1
InChIKey: PNGSJEMFIGGIGE-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 441.44, ALogP 4.81, HBA 6, HBD 0, PSA 87.52, QED 0.43
Compound (SMILES): CC1(C)CNc2c(cc(CCO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: TYVUAECDVYFGDF-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 602.8, ALogP 4.31, HBA 7, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LTPDXYAZMVAPFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.48, ALogP 2.71, HBA 6, HBD 0, PSA 56.75, QED 0.64
Compound (SMILES): CCn1ccc2cccc(C(c3cccc(Cl)c3)n3ccnc3)c21
InChIKey: FKDDOJKQFYUBTI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.84, ALogP 5.15, HBA 3, HBD 0, PSA 22.75, QED 0.51
Compound (SMILES): CCN1CCc2cccc(C(c3ccc(F)cc3)n3cncn3)c21
InChIKey: UKHWKXWVEWLOFK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 322.39, ALogP 3.44, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: MIXVCULNWAELJE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(-n3ccnc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: QLGWFFNTORJPJY-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 347.35, ALogP 4.23, HBA 4, HBD 1, PSA 68.01, QED 0.6
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: YKMQXDHRKNIUPP-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.37, ALogP 5.11, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): CCCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: OMXBJJLSIPHZKY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 274.36, ALogP 2.73, HBA 3, HBD 1, PSA 59.06, QED 0.64
Compound (SMILES): CCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: CZNRVRXRMZJCIX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.34, ALogP 2.34, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): COCCOCOCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NCC(C)(C)C2
InChIKey: YJFZIDTXEIVWJC-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 676.88, ALogP 4.92, HBA 9, HBD 2, PSA 119.09, QED 0.17
Compound (SMILES): CC(=O)N1CCN(C(=O)CCc2cc3c(c(S(=O)(=O)N[C@@H](Cc4nc5ccccc5s4)C(=O)N4CCC(CCF)CC4)c2)NCC(C)(C)C3)CC1
InChIKey: YLFVHYLEVSNWNI-PMERELPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 740.97, ALogP 4.4, HBA 8, HBD 2, PSA 132.02, QED 0.3
Compound (SMILES): CN(C)C(=O)CCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NCC(C)(C)C2
InChIKey: KQKPDJZZGNYUQZ-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 657.88, ALogP 4.8, HBA 7, HBD 2, PSA 111.71, QED 0.31
Compound (SMILES): COCCC1CN(c2ccccc2)NC1=O
InChIKey: JCJXJRYNFQOFBM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 220.27, ALogP 1.19, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: NGSSXFJBDKWOIB-XIFFEERXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 826.07, ALogP 3.71, HBA 10, HBD 2, PSA 144.49, QED 0.26
Compound (SMILES): CC1(C)CNc2c(cc(CCC(=O)N3CCN(Cc4ccncc4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: MRSGGALSWRQIHV-UMSFTDKQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 790.04, ALogP 5.45, HBA 9, HBD 2, PSA 127.84, QED 0.18
Compound (SMILES): CC1(C)CNc2c(cc(CCCO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: NLNZLEPKPQTGAA-VWLOTQADSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 616.83, ALogP 4.7, HBA 7, HBD 3, PSA 111.63, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
InChIKey: PRTIQKLSEBTSEX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 489.46, ALogP 5.43, HBA 7, HBD 0, PSA 96.75, QED 0.34
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KSEULEJGJDECHB-AVUOKWSESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro binding for half maximal inhibition of [125I]- Bolton-Hunter-CCK-8 in guinea pig pancreas
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 838.96, ALogP 3, HBA 9, HBD 7, PSA 255.01, QED 0.05
Compound (SMILES): CN(C(=O)[C@H](CCCCNC(=O)/C=C/c1cccnc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: USWDPRRJNGKNQG-MFRWWEGBSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro binding for half maximal inhibition of [125I]- cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 852.99, ALogP 3.34, HBA 9, HBD 6, PSA 246.22, QED 0.05
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1
InChIKey: QSEQSUVWYBZMLJ-OEAKJJBVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibitory concentration required to inhibit carboxypeptidase A (CPA, bovine, Type I) was evaluated
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 346.43, ALogP 4.61, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccccc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: RCBZDQNYDDBSAS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.46, ALogP 2.62, HBA 5, HBD 1, PSA 90.39, QED 0.31
Compound (SMILES): Cc1c(-c2ccc(-c3cccs3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: FIWIVYNJAHTRAM-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 363.41, ALogP 5.78, HBA 3, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC1CCCC[C@H]1OC
InChIKey: KUVDELQPGAIHCS-QNSVNVJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 3.33, HBA 5, HBD 2, PSA 76.82, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(C)OC
InChIKey: NRFWWEJRUBOFAK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.88, ALogP 2.41, HBA 5, HBD 2, PSA 76.82, QED 0.63
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCCCCO)c1=O
InChIKey: OGSINDHYTFRHAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.41, ALogP 0.83, HBA 8, HBD 2, PSA 142.45, QED 0.29
Compound (SMILES): CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChIKey: ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 73720 nM (pChEMBL 4.130000114440918)
Descriptors: MW 298.45, ALogP 4.49, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC1(C)CNc2c(cc(CO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: YFEWXCNYXKGDJF-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluated for the binding affinity against thrombin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 588.77, ALogP 4.27, HBA 7, HBD 3, PSA 111.63, QED 0.34
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
InChIKey: ZIBOWPSGINTRQG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.45, ALogP 4.85, HBA 8, HBD 0, PSA 105.98, QED 0.38
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1cc(Cl)c(N)cc1OC
InChIKey: JEUCSMQOUIJAHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.83, ALogP 2.34, HBA 4, HBD 1, PSA 58.8, QED 0.79
Compound (SMILES): C=CCn1c(=O)c(C)cn(C2CC(N=[N+]=[N-])C(CO)O2)c1=O
InChIKey: JTSRTJFOYKHHBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 307.31, ALogP 0.46, HBA 7, HBD 1, PSA 122.22, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: KLPXBGLTDZNLHF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.49, ALogP 2.93, HBA 5, HBD 1, PSA 90.39, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCN(O)C(N)=O)cc2)cc1
InChIKey: GMIPYLIWDLRSEB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 297.31, ALogP 2.37, HBA 4, HBD 2, PSA 99.58, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)O)cc2)cc1
InChIKey: JAFHGTXCEIJXQT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.28, ALogP 3.08, HBA 3, HBD 1, PSA 70.32, QED 0.9
Compound (SMILES): CC1(C)NC(=O)N(CCC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: VKALTFMIUSHHED-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.47, ALogP 2.54, HBA 6, HBD 2, PSA 122.97, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1O
InChIKey: HPSMMIJTHMWCGC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 285.77, ALogP 1.7, HBA 4, HBD 3, PSA 78.59, QED 0.7
Compound (SMILES): CCn1ccc2cccc(C(c3ccc(F)cc3)n3ccnc3)c21
InChIKey: ISMQSRPPUJIEHM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 319.38, ALogP 4.63, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): CCn1ccc2cc(C(c3ccc(F)cc3)n3ccnc3)ccc21
InChIKey: OTIGTACSUNMYAA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human Cytochrome P450 19A1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 319.38, ALogP 4.63, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCO)c1=O
InChIKey: CSDPGDMVFZGRDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.3, ALogP -0.73, HBA 8, HBD 2, PSA 142.45, QED 0.42
Compound (SMILES): CCCCc1ccc(-c2ccc(OCC(CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: BBUKTIVKWOIGTI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 3.62, HBA 5, HBD 2, PSA 99.18, QED 0.23
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3cccnc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ADMHVXMYTVXKSZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 2.02, HBA 6, HBD 1, PSA 103.28, QED 0.31
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZWXUIJOENHRFLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 448.59, ALogP 4.27, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)nc1-c1cccc(OC(F)(F)F)c1)c1ccc(C#N)cc1
InChIKey: IXSAIGOWYFZUSH-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 489.46, ALogP 5.43, HBA 7, HBD 0, PSA 96.75, QED 0.34
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCCO)c1=O
InChIKey: ZCKICYYSMPGGAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.33, ALogP -0.34, HBA 8, HBD 2, PSA 142.45, QED 0.42
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1[C@@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: IFLWVSHRWAIVQF-KATARQTJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory activity against Metabotropic glutamate receptor 2 in the rat HEK 293 cells.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 235.24, ALogP 0.51, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(F)cc2)C[C@H]2CCC1N2C
InChIKey: QUSLQENMLDRCTO-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporters in rat brain tissue.
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2C
InChIKey: SIIICDNNMDMWCI-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporters in rat brain tissue.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CC(COc1ccc(-c2ccc(C#N)cc2)cc1)N(O)C=O
InChIKey: FQLYLGDLLIEWGU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 296.33, ALogP 2.84, HBA 4, HBD 1, PSA 73.56, QED 0.51
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(O)c1
InChIKey: GXZSAQLJWLCLOX-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibitory concentration for half maximal inhibition of PI hydrolysis (mGluR1a)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)cc(O)c1
InChIKey: HOOWCUZPEFNHDT-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 183.16, ALogP 0.18, HBA 4, HBD 4, PSA 103.78, QED 0.52
Compound (SMILES): C#CCOc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: PALUTDFYUXJQGI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.82, ALogP 2.01, HBA 4, HBD 2, PSA 67.59, QED 0.57
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: RNHVOKXLHUNLLK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.5, ALogP 2.88, HBA 6, HBD 1, PSA 114.18, QED 0.27
Compound (SMILES): Cn1cc(NS(=O)(=O)Cc2ccccc2)c(=O)n(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)c1=O
InChIKey: QTYFXTWDKLMQPO-MBIQTGHCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required to inhibit human thrombin enzyme was determined
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.55, ALogP -1.72, HBA 9, HBD 5, PSA 192.61, QED 0.22
Compound (SMILES): CCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: OBNLIUMWVZVGID-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.31, ALogP 1.95, HBA 3, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CCn1ccc2cc(Br)cc(C(c3ccc(F)cc3)n3ccnc3)c21
InChIKey: QEGXHDVCAQEWGE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 398.28, ALogP 5.4, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): Cc1ncc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: PGUYNSUWECOWIP-BUSXIPJBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required to inhibit human thrombin enzyme was determined
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 477.55, ALogP -0.71, HBA 8, HBD 5, PSA 183.5, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)OC2
InChIKey: TVSFBCFQMGXADL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.42, ALogP 2.34, HBA 7, HBD 1, PSA 85.36, QED 0.86
Compound (SMILES): Cc1cnc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)s1
InChIKey: SSFFYRPUPWNGCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.48, ALogP 3.1, HBA 6, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C1c2ccccc2CN1CC#CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FIYAPXAPOMZKIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.52, ALogP 3.08, HBA 5, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(OC)OC
InChIKey: XWXSUOFPQBJJNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.88, ALogP 1.99, HBA 6, HBD 2, PSA 86.05, QED 0.46
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCOC
InChIKey: OMSUUTLTLCFHGV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 343.86, ALogP 2.02, HBA 5, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCC(C)O
InChIKey: GCTXIRBZSHJNFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.88, ALogP 2.14, HBA 5, HBD 3, PSA 87.82, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(C)(C)O
InChIKey: MRBUKSRULDIERT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.88, ALogP 2.14, HBA 5, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CC(C)(O)C1CN(c2ccccc2)NC1=O
InChIKey: ZXGGHEPDTMHLPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat 5-Lipoxygenase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 220.27, ALogP 0.92, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(N)Oc2ccc(Br)cc2C1C(C#N)C(=O)OCC
InChIKey: SXJDCULZDFWMJC-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Flu-BakBH3 binding to recombinant GST-tagged Bcl-2 (unknown origin) incubated for 30 mins by competitive fluorescence polarization assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.24, ALogP 2.36, HBA 7, HBD 1, PSA 111.64, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: GGDBEAVVGFNWIA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro radioligand [3H]-paroxetine from rat cortical Serotonin transporter
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2CCCF
InChIKey: HXWLAJVUJSVENX-VXLLPVPCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporters in rat brain tissue.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 431.29, ALogP 3.76, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1cccc(Cl)c1Cl
InChIKey: LVXHHBZKFYKYEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2 expressed in Escherichia coli.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.24, ALogP 4.67, HBA 3, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CN3C(=O)CNC3=O)N(O)C=O)cc2)cc1
InChIKey: JXKUSYFOHKHALF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.39, ALogP 1.37, HBA 6, HBD 2, PSA 122.97, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)c(Br)cc2c1
InChIKey: MPHPQAKQQDLIGK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 12.62 nM (pChEMBL 7.900000095367432)
Descriptors: MW 337.18, ALogP 2.32, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: LSOQIQVRFHAIKM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 232.28, ALogP 1.56, HBA 3, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): C[C@H](C[C@@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-QWWZWVQMSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Ability to inhibit [3H]AMPA binding to Ionotropic glutamate receptor AMPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): C[C@@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IMJSIDKUSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: KECUOJSZXRRSCI-UCFFOFKASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required to inhibit human thrombin enzyme was determined
Measurement: IC50 = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 476.56, ALogP -0.11, HBA 7, HBD 5, PSA 170.61, QED 0.27
Compound (SMILES): O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: QCDHQOJQZWJDKD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of Farnesyl protein transferase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 524.85, ALogP 4.9, HBA 3, HBD 0, PSA 60.14, QED 0.35
Compound (SMILES): O=C1c2ccccc2CN1CCOCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ABANXTFMSGCHMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.55, ALogP 3.09, HBA 6, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): COc1ccc([C@@H]2c3cc(O)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: BJSXTKDRYZUWEL-VJBWXMMDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human ET-A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.42, ALogP 4.11, HBA 5, HBD 2, PSA 85.22, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)cc2)cc1
InChIKey: QTJDAXPHEZBXPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 421.5, ALogP 5.11, HBA 5, HBD 3, PSA 97.28, QED 0.53
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccc(C(C)(C)C)cc2)cc1
InChIKey: YDSSZIUQYFXSNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 420.56, ALogP 6.45, HBA 4, HBD 2, PSA 68.18, QED 0.51
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIKey: WLVCZYGIAIOYFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]- -OH-DPAT bound to 5-hydroxytryptamine 1A receptor in rat hippocampus
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.4, ALogP 2.87, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1F
InChIKey: VRYRHXNOYVTWOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50%
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.37, ALogP 4.05, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): CC(COc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: ADLXGSBFAAQQTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.33, ALogP 2.75, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): Brc1ccc2nc(N3CCNCC3)ccc2c1
InChIKey: MKIHFWMBAKJYJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 292.18, ALogP 2.41, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(N3CCNCC3)ccc2c1
InChIKey: LDLAXAIDSVRAEY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 312.85 nM (pChEMBL 6.5)
Descriptors: MW 303.28, ALogP 1.46, HBA 7, HBD 1, PSA 114.44, QED 0.67
Compound (SMILES): C[C@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-PEHGTWAWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): C/C=C/COc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: ZNXVUSMMHQHHSH-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.87, ALogP 2.95, HBA 4, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): O=C1c2ccccc2CN1C/C=C/CN1CCN(c2nsc3ccccc23)CC1
InChIKey: HDAOSJDKRACLFF-AATRIKPKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 404.54, ALogP 3.63, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: MGSHGXWTVFBUSC-ZNZIZOMTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]ET1 binding to cloned human ET-A receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 446.5, ALogP 5.19, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCC(C)OC
InChIKey: MNHYAKKTEVCZLI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.91, ALogP 2.8, HBA 5, HBD 2, PSA 76.82, QED 0.58
Compound (SMILES): CCn1ccc2cccc(C(c3ccc(Br)cc3)n3ccnc3)c21
InChIKey: AYJVCTQVLREGNB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.29, ALogP 5.26, HBA 3, HBD 0, PSA 22.75, QED 0.47
Compound (SMILES): CCn1ccc2cccc(C(c3ccc(Cl)cc3)n3ccnc3)c21
InChIKey: NRBXJYYBRQNWRC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 335.84, ALogP 5.15, HBA 3, HBD 0, PSA 22.75, QED 0.51
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)n(CCn2c(=O)c(C)cn(C3CC(N=[N+]=[N-])C(CO)O3)c2=O)c1=O
InChIKey: SAHKALZVWZCOIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 560.53, ALogP -0.43, HBA 14, HBD 2, PSA 244.44, QED 0.23
Compound (SMILES): N#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1
InChIKey: BQWIFXVHBXNNOI-FOWTUZBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 424.24, ALogP 5.54, HBA 3, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCNC(=O)NO)cc2)cc1
InChIKey: YBEJDLYIFZAISG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 2.29, HBA 4, HBD 3, PSA 94.38, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1=NCCN1
InChIKey: XFQDPLHGGFSXQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.88, ALogP 1.37, HBA 6, HBD 3, PSA 91.98, QED 0.57
Compound (SMILES): CCC/N=N\CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PJUBEHCJUMFFBQ-MRCUWXFGSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase
Measurement: IC50 = 95500 nM (pChEMBL 4.019999980926514)
Descriptors: MW 345.9, ALogP 6.2, HBA 4, HBD 0, PSA 27.96, QED 0.46
Compound (SMILES): CCC(=O)C(C)Oc1cc(N)c(Cl)cc1C(=O)NCCN(CC)CC
InChIKey: SCZOBUCEGRITKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.89, ALogP 2.74, HBA 5, HBD 2, PSA 84.66, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: NOJIQYLBNRETQN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.48, ALogP 2.63, HBA 6, HBD 1, PSA 99.62, QED 0.28
Compound (SMILES): CN1C(=O)N(CC(COc2cccc(-c3ccc(C#N)cc3)c2)N(O)C=O)C(=O)C1(C)C
InChIKey: OTHBKTUWXHXMSY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC(=O)OC
InChIKey: TYZOHBMALJGRIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.84, ALogP 1.55, HBA 6, HBD 2, PSA 93.89, QED 0.51
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: UZBOAJFAUCURIC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human Matrix metalloprotease-1.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 422.44, ALogP 2.15, HBA 6, HBD 2, PSA 122.97, QED 0.29
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C#N
InChIKey: BTPGDRXWEDAPAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.84, ALogP 2.28, HBA 5, HBD 2, PSA 91.38, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC#N
InChIKey: ZTXYPANIEPFDPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 1.9, HBA 5, HBD 2, PSA 91.38, QED 0.71
Compound (SMILES): NC/C=C/C(N)CF
InChIKey: WHCJZNLLRJRMHI-OWOJBTEDSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 118.16, ALogP -0.2, HBA 2, HBD 2, PSA 52.04, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCC1COC(C)(C)O1
InChIKey: WGRGESBZCGZKAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.92, ALogP 2.52, HBA 6, HBD 2, PSA 86.05, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCOCCOC
InChIKey: SBQNXJKQGLWJLB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro antagonistic activity against Dopamine receptor D2 was evaluated for the inhibition of [3H]spiperone binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.91, ALogP 2.04, HBA 6, HBD 2, PSA 86.05, QED 0.4
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Sc2ccncc2)cc1
InChIKey: FDHKHZIFBOZGKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 381.51, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: FRQKYYNHZICJDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha 2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.47, ALogP 4.35, HBA 4, HBD 2, PSA 71.84, QED 0.72